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z>+c`-fkR{~ouv<)VGW52$fj}F_<@^d(*m&h2X3+y{J=$is*E2v8q3T-a5Qo@Jwukm z86W#DWy#smp%t_y5&wIJ;(zaCAogK+oT@Me^69H`q&N8pR>oFh+~jkTO#+QymvV+} z63An#aBx+MSct;b%BTOU zj7_#vib3a_1b9pX-6HU=wn<=uwn>17;P6cXG`2zCBv6fp0ZOWx&@j-(NL2?j4p34> zgL1ZG^f`@gxCBNSsk#hF)%Au=0tc7^hBPqNCV`k5Xk4oB9-D%G@fb^qkxregt#Roh z*4^~+V*Y-NB`j(agJB7aqETmk2}2rHSwd+P3t*@!!^_fg7QkRIKA)6EF`}N}{|WwI zq+_qM?l(#Be>HFl9+L$BPw;;|B00hTaob#i|5LDXs>cN0utvsoS^WL~r+T|YyTk}2 zM&KJb0+7_u)=-BJuG;`2-+}J6v*Eb~PkPXHqda9@@Q=0~k6qBMcujcHcFbRZ=@y!& i2VRfz6tD33$~OWg_. # -# # -######################################################################## -'''opening and reading any user-provided photolysis rate files''' -# called from mod_var_read.py - -# define function -def J_value_file_open(path, self): - - # inputs: -- - # self - PyCHAM object - # ---------- - - import openpyxl - import os - import numpy as np - - try: # in case full path provided - - wb = openpyxl.load_workbook(filename = path) - except: # in case in same folder as model variables file - # note if this fails, then the except condition - # under the light_staus intepretation part of - # mod_var_read is invoked - pd_indx = self.inname[::-1].index('/') - pd = self.inname[0:-pd_indx] - path = str(pd + path) - wb = openpyxl.load_workbook(filename = path) - - sheet = wb['J'] - # time (seconds) is in first row, J values - # are in later rows - ir = -1 # count on row iteration - - # loop through rows - for i in sheet.iter_rows(values_only = True): - - # count on rows - ir += 1 - - if (ir == 0): - # get times for lighting (s through expeirment) - self.light_time = np.array((i[0::])) - # prepare for variable names - self.stored_J = np.zeros((0, len(self.light_time))) - - else: # if onto J valuess - - self.stored_J = np.concatenate(( - self.stored_J, np.zeros((1, - len(self.light_time)))), axis=0) - - self.stored_J[-1, :] = i[0::] - - return(self) diff --git a/PyCHAM/ODE_solver_break_relevant_fluxes.txt b/PyCHAM/ODE_solver_break_relevant_fluxes.txt index 2ca72e8f..aa3ae6e6 100755 --- a/PyCHAM/ODE_solver_break_relevant_fluxes.txt +++ b/PyCHAM/ODE_solver_break_relevant_fluxes.txt @@ -1,6 +1,6 @@ ########################################################################################## # # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # # # # All Rights Reserved. # # This file is part of PyCHAM # @@ -14,46 +14,37 @@ # ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # # FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # # details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## -# File created at 2024-11-12 13:44:01.256094 by ode_brk_err_mess +# File created at 2022-09-08 10:23:30.769217 by ode_brk_err_mess Gas and particle-phase concentrations of water prior to solver (molecules/cm3) with size bin numbers starting at 1: -Gas: 1.3060546374485062e+17 -Size bin 1: 0.10987263238457909 -Size bin 2: 0.0 -Size bin 3: 0.0 -Size bin 4: 0.0 -Size bin 5: 0.0 -Size bin 6: 0.0 -Size bin 7: 4549410177626.267 -Size bin 8: 0.0 -Size bin 9: 0.0 -Size bin 10: 0.0 -Size bin 11: 0.0 -Size bin 12: 0.0 +Gas: 2.889287438226125e+17 +Size bin 1: 0.00433748478103535 +Size bin 2: 28384.67701926618 +Size bin 3: 8068035.437009814 +Size bin 4: 1468627264.573658 +Size bin 5: 221658626354.8917 +Size bin 6: 24878984351624.465 Gas and particle-phase concentrations of water following solver (molecules/cm3) with size bin numbers starting at 1: -Gas: 1.3060546374485062e+17 -Size bin 1: -0.033106772570678664 -Size bin 2: 0.0 -Size bin 3: 0.0 -Size bin 4: 0.0 -Size bin 5: 0.0 -Size bin 6: 0.0 -Size bin 7: 4549390630339.442 -Size bin 8: 0.0 -Size bin 9: 0.0 -Size bin 10: 0.0 -Size bin 11: 0.0 -Size bin 12: 0.0 +Gas: 2.889287438226125e+17 +Size bin 1: -0.2139812572211136 +Size bin 2: 28700.498194842992 +Size bin 3: 8068254.056466927 +Size bin 4: 1468627304.7700033 +Size bin 5: 221658626358.43076 +Size bin 6: 24878984351621.285 + +Gas-phase reaction fluxes with equation numbers starting at 1 (# molecules/cm3/s): +Eq. 1 reac: [1.23361992e+08] +Eq. 1 prod: [1.23361992e+08] Wall not turned on so no gas-wall partitioning fluxes reported Gas-particle partitioning fluxes (molecules/cm3/s) for each component with negative concentrations following call to ODE solver, where a negative flux represents loss from the gas-phase and positive represents gain to the gas-phase. For each component, flux to the smallest size bin is the first value, and flux to the largest size bin is the final value. -H2O: [ 2.51174382e+07 -0.00000000e+00 -0.00000000e+00 -0.00000000e+00 - -0.00000000e+00 -0.00000000e+00 3.43390553e+15 -0.00000000e+00 - -0.00000000e+00 -0.00000000e+00 -0.00000000e+00 -0.00000000e+00] +H2O: [ 4.37542801e+05 -6.32951988e+08 -4.38145478e+08 -8.05593754e+07 + -7.09279567e+06 6.37618702e+06] diff --git a/PyCHAM/PyCHAM_logo_transparent.png b/PyCHAM/PyCHAM_logo_transparent.png deleted file mode 100644 index de7cb79161d1ca64633730bffb4ebb0a7a7604d8..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 262899 zcmeFZc{tSj`#=7YQ#wgHl_Xo8L|LMUvPZ=v2_eKN*|%gTGdi6p3R#N~jeX5-EaMzW zk!_4^#uBoP#$*{2V`hHOaq7Geeg69W_q{Hz>s;rM=6*fz=Y2o!$NjkP*Li&PiWb+7 zgF7Gy;(}?PH-Mo1k09t*yY1V+PqurUvjqQQ^DxlTfC}0KrolJA*qzfo2SINlI9G3O z1>gUAN88i`f=<=5{$V?I+l&A~%yiiKbJu(=zx>6<27Vq&feot;$F=X<~Cm!$2w81q67wmrwTdmMUqUa}ZETyM2| 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-[O]Cc1cccc(C)c1 - - -O=Cc1cccc(C)c1 - - -OCc1cccc(C)c1 - - -OOC1C=CC2(C)OOC1(C)C2O - - -O=N(=O)OC1C=CC2(C)OOC1(C)C2O - - -[O]C1C=CC2(C)OOC1(C)C2O - - -OC1C=CC2(C)OOC1(C)C2O - - -O=C1C=CC2(C)OOC1(C)C2O - - -CC1(OC1C=CC(=O)C)C(=O)O[O] - - -O=CC1OC1(C)C=O - - -[O]OC(C(=O)C)C(O)C1OC1(C)C=O - - -[O]OC(C=CC(=O)C)C(=O)C - - -Cc1ccc([O])c(C)c1 - - -[O]OC1(O)C=CC2(C)OOC1(C)C2O - - -[O]OC1(O)C=CC2(C)OOC1(C)C2ON(=O)=O - - -Cc1cc(C)c(O)c(O)c1 - - -OOCc1ccc(C)cc1 - - -Cc1ccc(CON(=O)=O)cc1 - - -[O]Cc1ccc(C)cc1 - - -O=Cc1ccc(C)cc1 - - -OCc1ccc(C)cc1 - - -OOC1(C)C=CC2(C)OOC1C2O - - -O=N(=O)OC1(C)C=CC2(C)OOC1C2O - - -OC1C2OOC1(C)C=CC2(C)[O] - - -OC1C2OOC1(C)C=CC2(C)O - - -CC1(OC1C(=O)O[O])C=CC(=O)C - - -[O]OC(C(=O)C)C(O)C1(C)OC1C=O - - -[O]OC(C)(C=O)C=CC(=O)C - - -[O]OC1(O)C=C(C)C2OOC1(C)C2ON(=O)=O - - -Cc1ccc(C)c([O])c1 - - -[O]OC1(O)C=C(C)C2OOC1(C)C2O - - -Cc1ccc(C)c(O)c1O - - -OOCCc1ccccc1 - - -[O]CCc1ccccc1 - - -O=N(=O)OCCc1ccccc1 - - -OCCc1ccccc1 - - -O=CCc1ccccc1 - - -CCc1ccccc1[O] - - 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a/PyCHAM/input/Baker2024/MCM_PRAM_xml.xml b/PyCHAM/input/TOY_course/MCM_PRAM_xml_01.xml old mode 100755 new mode 100644 similarity index 78% rename from PyCHAM/input/Baker2024/MCM_PRAM_xml.xml rename to PyCHAM/input/TOY_course/MCM_PRAM_xml_01.xml index f1fcdc17..98dea5c2 --- a/PyCHAM/input/Baker2024/MCM_PRAM_xml.xml +++ b/PyCHAM/input/TOY_course/MCM_PRAM_xml_01.xml @@ -3,101 +3,11 @@ O - -NOS(O)(O)ON - - -CCCCCCCCCC - - -NOS(O)(O)ON - - -NCl - - -NN(=O)(O)(O) - - -OS(=O)(=O)ON - - -CCCCCCCCO - - -CCCCCCCCCO - - -CCCCCCCCCCO - - -CCCCCCCCCCCCCCCC(=O)O - - -CCCCCCCCCCCCCCCC(=O)O - - -CCCCCCCCCCCCCCC - - -OOCCCCCCCCCC - - -OOCCCOOCCCCCCCO - - -OOCCCOOCCCOOCCCCOO - - -OOCCOOCOOCCOCOOCCCCOO - - -[O] - - -O=O - - -CC - - -CCCC - - -CCCCCC - - -CCCCCCCC - - -CCCCCCCCCC - - -CCCCCCCCCCCC - - -CCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCC + +O=S(=O)(O)O.N.N - -CCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCC - - 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-CCO[O]OCC(CC(=O)C(=O)C)C(C)(C)O[O] - - -CCO[O]OCC(=O)C(=O)CC(CO)C(C)(C)O[O] - - -CCO[O][O]OC1CC(C(=O)C)C1(C)C - - -CCO[O]O=CCC1CC(O[O])C1(C)C - - -CCO[O]O=CCC(C(=O)C)C(C)(C)O[O] - - -CCO[O][O]OCC1CC(C(=O)O)C1(C)C - - -CCO[O]O=CCC(CC=O)C(C)(C)O[O] - - -CCO[O]OCC1CC(O[O])(C(=O)O)C1(C)C - - -CCO[O]OCC(CC(=O)C(=O)O)C(C)(C)O[O] - - -CCO[O][O]OC(=O)C1CC(C(=O)O)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOO - - -C(CC(=O)C=CC(=O)O[O]CCCCCCCCCCOOOOOOOOO - - -C(CC(=O)C=CC(=O)O[O][O]OC1(C)C(O)CC2CC1C2(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC1CC2CC(C1(C)O)C2(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC(C)(C)C1CC=C(C)C(O)C1 - - -C(CC(=O)C=CC(=O)O[O]O=CCC1CC(O[O])(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OCC(=O)C1CC(CC=O)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]O=CCC(=O)CC(C(=O)C)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O][O]OC(=O)CC1CC(C(=O)CO)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]O=CCC(CC(=O)C(=O)C)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O]O=CCC1(O[O])CC(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC(=O)CC1CC(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC1(C)C(ON(=O)=O)CC2CC1C2(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC1CC2CC(C1(C)ON(=O)=O)C2(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC(C)(C)C1CC(=O)CC(=O)C1(C)ON(=O)=O - - -C(CC(=O)C=CC(=O)O[O][O]OC12CC(=O)C(C)(ON(=O)=O)C(C1)C2(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OCC1CC(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]O=CCC1CC(C(=O)O[O])C1(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OCC1CC(C(=O)CO)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]OCC1CC(O[O])(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC(=O)C1CC(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O][O]OC(=O)CC1CC(C(=O)O)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]OCC(=O)C1(O[O])CC(CO)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]OCC(CC(=O)C(=O)C)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O]OCC(=O)C(=O)CC(CO)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O][O]OC1CC(C(=O)C)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]O=CCC1CC(O[O])C1(C)C - - -C(CC(=O)C=CC(=O)O[O]O=CCC(C(=O)C)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O][O]OCC1CC(C(=O)O)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]O=CCC(CC=O)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O]OCC1CC(O[O])(C(=O)O)C1(C)C - - -C(CC(=O)C=CC(=O)O[O]OCC(CC(=O)C(=O)O)C(C)(C)O[O] - - -C(CC(=O)C=CC(=O)O[O][O]OC(=O)C1CC(C(=O)O)C1(C)C - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOO - - -C(=O)C=CC(=O)C=OCCCCCCCCCCOOOOOOOOO - - -C(=O)C=CC(=O)C=O[O]OC1(C)C(O)CC2CC1C2(C)C - - -C(=O)C=CC(=O)C=O[O]OC1CC2CC(C1(C)O)C2(C)C - - -C(=O)C=CC(=O)C=O[O]OC(C)(C)C1CC=C(C)C(O)C1 - - -C(=O)C=CC(=O)C=OO=CCC1CC(O[O])(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=O[O]OCC(=O)C1CC(CC=O)C1(C)C - - -C(=O)C=CC(=O)C=OO=CCC(=O)CC(C(=O)C)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=O[O]OC(=O)CC1CC(C(=O)CO)C1(C)C - - -C(=O)C=CC(=O)C=OO=CCC(CC(=O)C(=O)C)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=OO=CCC1(O[O])CC(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=O[O]OC(=O)CC1CC(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=O[O]OC1(C)C(ON(=O)=O)CC2CC1C2(C)C - - -C(=O)C=CC(=O)C=O[O]OC1CC2CC(C1(C)ON(=O)=O)C2(C)C - - -C(=O)C=CC(=O)C=O[O]OC(C)(C)C1CC(=O)CC(=O)C1(C)ON(=O)=O - - -C(=O)C=CC(=O)C=O[O]OC12CC(=O)C(C)(ON(=O)=O)C(C1)C2(C)C - - -C(=O)C=CC(=O)C=O[O]OCC1CC(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=OO=CCC1CC(C(=O)O[O])C1(C)C - - -C(=O)C=CC(=O)C=O[O]OCC1CC(C(=O)CO)C1(C)C - - -C(=O)C=CC(=O)C=OOCC1CC(O[O])(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=O[O]OC(=O)C1CC(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=O[O]OC(=O)CC1CC(C(=O)O)C1(C)C - - -C(=O)C=CC(=O)C=OOCC(=O)C1(O[O])CC(CO)C1(C)C - - -C(=O)C=CC(=O)C=OOCC(CC(=O)C(=O)C)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=OOCC(=O)C(=O)CC(CO)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=O[O]OC1CC(C(=O)C)C1(C)C - - -C(=O)C=CC(=O)C=OO=CCC1CC(O[O])C1(C)C - - -C(=O)C=CC(=O)C=OO=CCC(C(=O)C)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=O[O]OCC1CC(C(=O)O)C1(C)C - - -C(=O)C=CC(=O)C=OO=CCC(CC=O)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=OOCC1CC(O[O])(C(=O)O)C1(C)C - - -C(=O)C=CC(=O)C=OOCC(CC(=O)C(=O)O)C(C)(C)O[O] - - -C(=O)C=CC(=O)C=O[O]OC(=O)C1CC(C(=O)O)C1(C)C + +Cc1ccccc1 diff --git a/PyCHAM/input/TOY_course/autoAPRAM_TOY_20241104_scheme.txt b/PyCHAM/input/TOY_course/autoAPRAM_TOY_20241104_scheme.txt new file mode 100644 index 00000000..578ef58b --- /dev/null +++ b/PyCHAM/input/TOY_course/autoAPRAM_TOY_20241104_scheme.txt @@ -0,0 +1,292 @@ +#INLINE F90_GLOBAL + REAL(dp)::M, N2, O2, RO2, H2O +#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} +#INCLUDE atoms +#DEFVAR +fragdummy = IGNORE ; +OH = IGNORE ; +HO2 = IGNORE ; +NO = IGNORE ; +NO2 = IGNORE ; +T_RO2_O2 = IGNORE ; +T_RO2_O4 = IGNORE ; +T_RO2_O3 = IGNORE ; +T_RO2_O5 = IGNORE ; +T_O0_NO3 = IGNORE ; +T_O2_NO3 = IGNORE ; +T_O1_NO3 = IGNORE ; +T_O3_NO3 = IGNORE ; +T_RO_O1 = IGNORE ; +T_RO_O3 = IGNORE ; +T_RO_O2 = IGNORE ; +T_RO_O4 = IGNORE ; +Tuni_O1_O = IGNORE ; +Tuni_O3_O = IGNORE ; +Tuni_O2_O = IGNORE ; +Tuni_O4_O = IGNORE ; +T_O0_OOH = IGNORE ; +T_O2_OOH = IGNORE ; +T_O1_OOH = IGNORE ; +T_O3_OOH = IGNORE ; +## T_O-1_2OH = IGNORE ; +T_O1_2OH = IGNORE ; +T_O0_2OH = IGNORE ; +T_O2_2OH = IGNORE ; +T_O0_O = IGNORE ; +T_O2_O = IGNORE ; +T_O1_O = IGNORE ; +T_O3_O = IGNORE ; +TO1_TO1 = IGNORE ; +TO1_TO3 = IGNORE ; +TO1_TO2 = IGNORE ; +TO1_TO4 = IGNORE ; +TO3_TO3 = IGNORE ; +TO3_TO2 = IGNORE ; +TO3_TO4 = IGNORE ; +TO2_TO2 = IGNORE ; +TO2_TO4 = IGNORE ; +TO4_TO4 = IGNORE ; +TOY = IGNORE ; +O3 = IGNORE ; + + +{ Peroxy radicals. } +{ WARNING: The following species do not have SMILES strings in the database. + If any of these are peroxy radicals the RO2 sum will be wrong. + } +#INLINE F90_RCONST + USE constants + !end of USE statements +RO2 = & + C(ind_T_RO2_O2) + C(ind_T_RO2_O3) + C(ind_T_RO2_O4) + & + C(ind_T_RO2_O5) + KRO2NO = 2.7D-12*EXP(360/TEMP) +KRO2HO2 = 2.91D-13*EXP(1300/TEMP) +KAPHO2 = 5.2D-13*EXP(980/TEMP) +KAPNO = 7.5D-12*EXP(290/TEMP) +KRO2NO3 = 2.3D-12 +KNO3AL = 1.44D-12*EXP(-1862/TEMP) +KDEC = 1.00D+06 +KROPRIM = 2.50D-14*EXP(-300/TEMP) +KROSEC = 2.50D-14*EXP(-300/TEMP) +KCH3O2 = 1.03D-13*EXP(365/TEMP) +K298CH3O2 = 3.5D-13 +K14ISOM1 = 3.00D7*EXP(-5300/TEMP) +KD0 = 1.10D-05*M*EXP(-10100/TEMP) +KDI = 1.90D17*EXP(-14100/TEMP) +KRD = KD0/KDI +FCD = 0.30 +NCD = 0.75-1.27*(LOG10(FCD)) +FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) +KBPAN = (KD0*KDI)*FD/(KD0+KDI) +KC0 = 3.28D-28*M*(TEMP/300)**-6.87 +KCI = 1.125D-11*(TEMP/300)**-1.105 +KRC = KC0/KCI +FCC = 0.30 +NC = 0.75-1.27*(LOG10(FCC)) +FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) +KFPAN = (KC0*KCI)*FC/(KC0+KCI) +K10 = 1.0D-31*M*(TEMP/300)**-1.6 +K1I = 5.0D-11*(TEMP/300)**-0.3 +KR1 = K10/K1I +FC1 = 0.85 +NC1 = 0.75-1.27*(LOG10(FC1)) +F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) +KMT01 = (K10*K1I)*F1/(K10+K1I) +K20 = 1.3D-31*M*(TEMP/300)**-1.5 +K2I = 2.3D-11*(TEMP/300)**0.24 +KR2 = K20/K2I +FC2 = 0.6 +NC2 = 0.75-1.27*(LOG10(FC2)) +F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) +KMT02 = (K20*K2I)*F2/(K20+K2I) +K30 = 3.6D-30*M*(TEMP/300)**-4.1 +K3I = 1.9D-12*(TEMP/300)**0.2 +KR3 = K30/K3I +FC3 = 0.35 +NC3 = 0.75-1.27*(LOG10(FC3)) +F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) +KMT03 = (K30*K3I)*F3/(K30+K3I) +K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) +K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) +KR4 = K40/K4I +FC4 = 0.35 +NC4 = 0.75-1.27*(LOG10(FC4)) +F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) +KMT04 = (K40*K4I)*F4/(K40+K4I) +KMT05 = 1.44D-13*(1+(M/4.2D+19)) +KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) +K70 = 7.4D-31*M*(TEMP/300)**-2.4 +K7I = 3.3D-11*(TEMP/300)**-0.3 +KR7 = K70/K7I +FC7 = 0.81 +NC7 = 0.75-1.27*(LOG10(FC7)) +F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) +KMT07 = (K70*K7I)*F7/(K70+K7I) +K80 = 3.2D-30*M*(TEMP/300)**-4.5 +K8I = 3.0D-11 +KR8 = K80/K8I +FC8 = 0.41 +NC8 = 0.75-1.27*(LOG10(FC8)) +F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) +KMT08 = (K80*K8I)*F8/(K80+K8I) +K90 = 1.4D-31*M*(TEMP/300)**-3.1 +K9I = 4.0D-12 +KR9 = K90/K9I +FC9 = 0.4 +NC9 = 0.75-1.27*(LOG10(FC9)) +F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) +KMT09 = (K90*K9I)*F9/(K90+K9I) +K100 = 4.10D-05*M*EXP(-10650/TEMP) +K10I = 6.0D+15*EXP(-11170/TEMP) +KR10 = K100/K10I +FC10 = 0.4 +NC10 = 0.75-1.27*(LOG10(FC10)) +F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) +KMT10 = (K100*K10I)*F10/(K100+K10I) +K1 = 2.40D-14*EXP(460/TEMP) +K3 = 6.50D-34*EXP(1335/TEMP) +K4 = 2.70D-17*EXP(2199/TEMP) +K2 = (K3*M)/(1+(K3*M/K4)) +KMT11 = K1 + K2 +K120 = 2.5D-31*M*(TEMP/300)**-2.6 +K12I = 2.0D-12 +KR12 = K120/K12I +FC12 = 0.53 +NC12 = 0.75-1.27*(LOG10(FC12)) +F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) +KMT12 = (K120*K12I*F12)/(K120+K12I) +K130 = 2.5D-30*M*(TEMP/300)**-5.5 +K13I = 1.8D-11 +KR13 = K130/K13I +FC13 = 0.36 +NC13 = 0.75-1.27*(LOG10(FC13)) +F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) +KMT13 = (K130*K13I)*F13/(K130+K13I) +K140 = 9.0D-5*EXP(-9690/TEMP)*M +K14I = 1.1D+16*EXP(-10560/TEMP) +KR14 = K140/K14I +FC14 = 0.36 +NC14 = 0.75-1.27*(LOG10(FC14)) +F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) +KMT14 = (K140*K14I)*F14/(K140+K14I) +K150 = 8.6D-29*M*(TEMP/300)**-3.1 +K15I = 9.0D-12*(TEMP/300)**-0.85 +KR15 = K150/K15I +FC15 = 0.48 +NC15 = 0.75-1.27*(LOG10(FC15)) +F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) +KMT15 = (K150*K15I)*F15/(K150+K15I) +K160 = 8D-27*M*(TEMP/300)**-3.5 +K16I = 3.0D-11*(TEMP/300)**-1 +KR16 = K160/K16I +FC16 = 0.5 +NC16 = 0.75-1.27*(LOG10(FC16)) +F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) +KMT16 = (K160*K16I)*F16/(K160+K16I) +K170 = 5.0D-30*M*(TEMP/300)**-1.5 +K17I = 1.0D-12 +KR17 = K170/K17I +FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) +NC17 = 0.75-1.27*(LOG10(FC17)) +F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) +KMT17 = (K170*K17I*F17)/(K170+K17I) +KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) +KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M +KPPNI = 8.3D+16*EXP(-13940/TEMP) +KRPPN = KPPN0/KPPNI +FCPPN = 0.36 +NCPPN = 0.75-1.27*(LOG10(FCPPN)) +FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) +KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) +KRO2 = 1.26D-12*RO2 +CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) + #ENDINLINE +{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} +#EQUATIONS + + +## reactions that get species from MCM to PRAM: +## TOY-VOC reacts with OH: +{0.} TOY + OH = T_RO2_O3 : 1.e-11 ; +{1.} TOY + O3 = T_RO2_O2 + OH : 1.e-15 ; + +##Autoxidation: RO2 -> H-shift + O2 addition -> RO2 +{2.} T_RO2_O2 = T_RO2_O4 : 1.0; +{3.} T_RO2_O3 = T_RO2_O5 : 1.0; + +##Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 +{4.} T_RO2_O2 + NO = T_O0_NO3 : KRO2NO*0.4 ; +{5.} T_RO2_O4 + NO = T_O2_NO3 : KRO2NO*0.4 ; +{6.} T_RO2_O3 + NO = T_O1_NO3 : KRO2NO*0.4 ; +{7.} T_RO2_O5 + NO = T_O3_NO3 : KRO2NO*0.4 ; + +##Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO +{8.} T_RO2_O2 + NO = T_RO_O1 + NO2 : KRO2NO*0.6 ; +{9.} T_RO2_O4 + NO = T_RO_O3 + NO2 : KRO2NO*0.6 ; +{10.} T_RO2_O3 + NO = T_RO_O2 + NO2 : KRO2NO*0.6 ; +{11.} T_RO2_O5 + NO = T_RO_O4 + NO2 : KRO2NO*0.6 ; + +##RO2 formation from RO: RO -> RO2 (#O -> #O+2 +##{12.} T_RO_O0 = T_RO2_O2 : KDEC; +{13.} T_RO_O2 = T_RO2_O4 : KDEC; +{14.} T_RO_O1 = T_RO2_O3 : KDEC; +{15.} T_RO_O3 = T_RO2_O5 : KDEC; + +##RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O +{16.} T_RO2_O2 = Tuni_O1_O : 1.0 ; +{17.} T_RO2_O4 = Tuni_O3_O : 1.0 ; +{18.} T_RO2_O3 = Tuni_O2_O : 1.0 ; +{19.} T_RO2_O5 = Tuni_O4_O : 1.0 ; + +##Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH +{20.} T_RO2_O2 + HO2 = T_O0_OOH : KRO2HO2*1.0 ; +{21.} T_RO2_O4 + HO2 = T_O2_OOH : KRO2HO2*1.0 ; +{22.} T_RO2_O3 + HO2 = T_O1_OOH : KRO2HO2*1.0 ; +{23.} T_RO2_O5 + HO2 = T_O3_OOH : KRO2HO2*1.0 ; + +##RO2 reacting with HO2 forming RO + O2 + OH: +##RO2* + HO2 -> RO* + O2 + OH +{24.} T_RO2_O2 + HO2 = T_RO_O1 + OH : KRO2HO2*1.0; +{25.} T_RO2_O4 + HO2 = T_RO_O3 + OH : KRO2HO2*1.0; +{26.} T_RO2_O3 + HO2 = T_RO_O2 + OH : KRO2HO2*1.0; +{27.} T_RO2_O5 + HO2 = T_RO_O4 + OH : KRO2HO2*1.0; + +##RO2 reacting with sum of RO2s forming ROH by O removal and H addition: +##RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) +##{28.} T_RO2_O2 = T_O-1_2OH : RO2*1.0*1.0 ; +{29.} T_RO2_O4 = T_O1_2OH : RO2*1.0*1.0 ; +{30.} T_RO2_O3 = T_O0_2OH : RO2*1.0*1.0 ; +{31.} T_RO2_O5 = T_O2_2OH : RO2*1.0*1.0 ; + +##RO2 reacting with sum of RO2s forming alkoxy radical by O removal: +##RO2* + sum(RO2) -> RO* +{32.} T_RO2_O2 = T_RO_O1 : RO2*1.0*1.0; +{33.} T_RO2_O4 = T_RO_O3 : RO2*1.0*1.0; +{34.} T_RO2_O3 = T_RO_O2 : RO2*1.0*1.0; +{35.} T_RO2_O5 = T_RO_O4 : RO2*1.0*1.0; + +##RO2 reacting with sum of RO2s forming R=O by OH removal: +##RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) +{36.} T_RO2_O2 = T_O0_O : RO2*1.0*1.0 ; +{37.} T_RO2_O4 = T_O2_O : RO2*1.0*1.0 ; +{38.} T_RO2_O3 = T_O1_O : RO2*1.0*1.0 ; +{39.} T_RO2_O5 = T_O3_O : RO2*1.0*1.0 ; + +##RO2 dimer formation: RO2 + RO2" -> ROOR" +## ROOR formation: T_RO2_O2 +{40.} T_RO2_O2 + T_RO2_O2 = TO1_TO1 : 1e-13*1.0 ; +{41.} T_RO2_O2 + T_RO2_O4 = TO1_TO3 : 1e-13*1.0 ; +{42.} T_RO2_O2 + T_RO2_O3 = TO1_TO2 : 1e-13*1.0 ; +{43.} T_RO2_O2 + T_RO2_O5 = TO1_TO4 : 1e-13*1.0 ; +## ROOR formation: T_RO2_O4 +{44.} T_RO2_O4 + T_RO2_O4 = TO3_TO3 : 1e-13*1.0 ; +{45.} T_RO2_O4 + T_RO2_O3 = TO3_TO2 : 1e-13*1.0 ; +{46.} T_RO2_O4 + T_RO2_O5 = TO3_TO4 : 1e-13*1.0 ; +## ROOR formation: T_RO2_O3 +{47.} T_RO2_O3 + T_RO2_O3 = TO2_TO2 : 1e-13*1.0 ; +{48.} T_RO2_O3 + T_RO2_O5 = TO2_TO4 : 1e-13*1.0 ; +## ROOR formation: T_RO2_O5 +{49.} T_RO2_O5 + T_RO2_O5 = TO4_TO4 : 1e-13*1.0 ; + + diff --git a/PyCHAM/input/TOY_course/ex_model_var_course_00.txt b/PyCHAM/input/TOY_course/ex_model_var_course_00.txt new file mode 100644 index 00000000..5eb79651 --- /dev/null +++ b/PyCHAM/input/TOY_course/ex_model_var_course_00.txt @@ -0,0 +1,31 @@ +res_file_name = TOY_course_03 +total_model_time = 243200. +update_step = 60. +recording_time_step = 600. +size_structure = 0 +number_size_bins = 0 +#lower_part_size = 0. +#upper_part_size = 5.e0 +#space_mode = log +wall_on = 0 +#mass_trans_coeff = 1.e-4 +#eff_abs_wall_massC = 1.e-2 +temperature = 288. +tempt = 0. +p_init = 101300 +rh = 0.50 +rht = 0 +act_flux_path = JPAC_Actinic_Flux_Spectrum.csv +#ChamSA = 109.85 +#coag_on = 1 +#McMurry_flag = 1 +const_infl = O3, TOY, HO2, NO +const_infl_t = 0. +Cinfl = 50; 500; 0.001; 0.01 +#pconct = 0.1 +#pconc = 10. +#pcont = 1 +#mean_rad = 5.e-2 +dil_fac = 5.e-2 +light_time = 0., 7.2e3 +light_status = 0, 1 diff --git a/PyCHAM/input/ambient_constrained_ex/.DS_Store b/PyCHAM/input/ambient_constrained_ex/.DS_Store deleted file mode 100644 index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0 O = O3 : 5.6E-34*N2*(TEMP/300.)**(-2.6)*O2+6.0E-34*O2*(TEMP/300.)**(-2.6)*O2 ; -<2> O + O3 = PROD : 8.0E-12*EXP(-2060./TEMP) ; -<3> NO + O = NO2 : KMT01 ; -<4> NO2 + O = NO : 5.5E-12*EXP(188./TEMP) ; -<5> NO2 + O = NO3 : KMT02 ; -<6> O1D = O : 3.2E-11*EXP(67./TEMP)*O2+2.0E-11*EXP(130./TEMP)*N2 ; -<7> NO + O3 = NO2 : 1.4E-12*EXP(-1310./TEMP) ; -<8> NO2 + O3 = NO3 : 1.4E-13*EXP(-2470./TEMP) ; -<9> NO + NO = NO2 + NO2 : 3.3E-39*EXP(530./TEMP)*O2 ; -<10> NO + NO3 = NO2 + NO2 : 1.8E-11*EXP(110./TEMP) ; -<11> NO2 + NO3 = NO + NO2 : 4.50E-14*EXP(-1260./TEMP) ; -<12> NO2 + NO3 = N2O5 : KMT03 ; -<13> O1D = OH + OH : 2.14E-10*H2O ; -<14> O3 + OH = HO2 : 1.70E-12*EXP(-940./TEMP) ; -<15> H2 + OH = HO2 : 7.7E-12*EXP(-2100./TEMP) ; -<16> CO + OH = HO2 : KMT05 ; -<17> H2O2 + OH = HO2 : 2.9E-12*EXP(-160./TEMP) ; -<18> HO2 + O3 = OH : 2.03E-16*(TEMP/300.)**(4.57)*EXP(693./TEMP) ; -<19> HO2 + OH = PROD : 4.8E-11*EXP(250./TEMP) ; -<20> HO2 + HO2 = H2O2 : 2.20E-13*KMT06*EXP(600./TEMP)+1.90E-33*M*KMT06*EXP(980./TEMP) ; -<21> NO + OH = HONO : KMT07 ; -<22> NO2 + OH = HNO3 : KMT08 ; -<23> NO3 + OH = HO2 + NO2 : 2.0E-11 ; -<24> HO2 + NO = NO2 + OH : 3.45E-12*EXP(270./TEMP) ; -<25> HO2 + NO2 = HO2NO2 : KMT09 ; -<26> HO2NO2 + OH = NO2 : 3.2E-13*EXP(690./TEMP)*1.0 ; -<27> HO2 + NO3 = NO2 + OH : 4.0E-12 ; -<28> HONO + OH = NO2 : 2.5E-12*EXP(260./TEMP) ; -<29> HNO3 + OH = NO3 : KMT11 ; -<30> O + SO2 = SO3 : 4.0E-32*EXP(-1000./TEMP)*M ; -<31> OH + SO2 = HSO3 : KMT12 ; -<32> HSO3 = HO2 + SO3 : 1.3E-12*EXP(-330./TEMP)*O2 ; -<33> HNO3 = NA : 6.00E-06 ; -<34> N2O5 = NA + NA : 4.00E-04 ; -<35> SO3 = SA : 1.20E-15*H2O ; -<36> O3 + hv = O1D : J(J_O3_O1D) ; -<37> O3 + hv = O : J(J_O3_O3P) ; -<38> H2O2 + hv = OH + OH : J(J_H2O2) ; -<39> NO2 + hv = NO + O : J(J_NO2) ; -<40> NO3 + hv = NO : J(J_NO3_NO) ; -<41> NO3 + hv = NO2 + O : J(J_NO3_NO2) ; -<42> HONO + hv = NO + OH : J(J_HONO) ; -<43> HNO3 + hv = NO2 + OH : J(J_HNO3) ; -<44> N2O5 = NO2 + NO3 : KMT04 ; -<45> HO2NO2 = HO2 + NO2 : KMT10 ; -<46> CH4 + OH = CH3O2 : 1.85E-12*EXP(-1690./TEMP) ; -<47> CH3O2 + NO = CH3O + NO2 : 2.3E-12*EXP(360./TEMP)*0.999 ; -<48> CH3O2 + NO = CH3NO3 : 2.3E-12*EXP(360./TEMP)*0.001 ; -<49> CH3O = HCHO + HO2 : 7.2E-14*EXP(-1080./TEMP)*O2 ; -<50> CH3O2 + NO2 = CH3O2NO2 : KMT13 ; -<51> CH3O2NO2 = CH3O2 + NO2 : KMT14 ; -<52> CH3O2 + NO3 = CH3O + NO2 : 1.2E-12 ; -<53> CH3O2 + HO2 = CH3OOH : 3.8E-13*EXP(780./TEMP)*(1.-1./(1.+498.*EXP(-1160./TEMP))) ; -<54> CH3O2 = CH3O : 2.*KCH3O2*RO2*7.18*EXP(-885./TEMP) ; -<55> CH3O2 = HCHO : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; -<56> CH3O2 = CH3OH : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; -<57> CH3NO3 + OH = HCHO + NO2 : 4.0E-13*EXP(-845./TEMP) ; -<58> CH3NO3 + hv = CH3O + NO2 : J(J_CH3NO3) ; -<59> CH3OOH + OH = CH3O2 : 5.3E-12*EXP(190./TEMP)*0.6 ; -<60> CH3OOH + OH = HCHO + OH : 5.3E-12*EXP(190./TEMP)*0.4 ; -<61> CH3OOH + hv = CH3O + OH : J(J_CH3OOH) ; -<62> CO23C4CHO + hv = BIACETO2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -<63> CO23C4CHO + hv = CH3CO3 + HCOCH2CO3 : J(J_BIACET) ; -<64> CO23C4CHO + OH = CO23C4CO3 : 6.65E-11 ; -<65> CO23C4CHO + NO3 = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -<66> CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; -<67> CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; -<68> C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; -<69> CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; -<70> CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; -<71> CO23C4CO3 = BIACETO2 : 1.00E-11*RO2 ; -<72> C5PAN9 + OH = CO + CO23C3CHO + NO2 : 3.12E-13 ; -<73> CO23C4CO3H + hv = BIACETO2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<74> CO23C4CO3H + OH = CO23C4CO3 : 4.23E-12 ; -<75> HCOCH2CHO + hv = CO + HCOCH2O2 + HO2 : J(J_C3H7CHO_HCO)*2. ; -<76> HCOCH2CHO + OH = HCOCH2CO3 : 4.29E-11 ; -<77> HCOCH2CHO + NO3 = HCOCH2CO3 + HNO3 : 2.*KNO3AL*2.4 ; -<78> HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; -<79> HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; -<80> C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; -<81> HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; -<82> HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; -<83> HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; -<84> HCOCH2CO3 = HCOCH2O2 : 1.00E-11*0.7*RO2 ; -<85> HCOCH2CO3 = HCOCH2CO2H : 1.00E-11*0.3*RO2 ; -<86> C3PAN2 + OH = CO + GLYOX + NO2 : 2.10E-11 ; -<87> HCOCH2CO3H + OH = HCOCH2CO3 : 2.49E-11 ; -<88> HCOCH2CO3H + hv = HCOCH2O2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<89> HCOCH2CO2H + OH = HCOCH2O2 : 2.14E-11 ; -<90> HCOCH2CO2H + hv = HCOCH2O2 + HO2 : J(J_C3H7CHO_HCO) ; -<91> BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; -<92> BIACETO = CH3CO3 + CO + HCHO : KDEC ; -<93> BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; -<94> BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; -<95> BIACETO2 = BIACETO : 2.00E-12*0.6*RO2 ; -<96> BIACETO2 = BIACETOH : 2.00E-12*0.2*RO2 ; -<97> BIACETO2 = CO23C3CHO : 2.00E-12*0.2*RO2 ; -<98> BIACETOOH + OH = CO23C3CHO + OH : 5.99E-12 ; -<99> BIACETOOH + OH = BIACETO2 : 1.90E-12*EXP(190./TEMP) ; -<100> BIACETOOH + hv = BIACETO + OH : J(J_CH3OOH)+J(J_BIACET) ; -<101> BIACETOH + OH = CO23C3CHO + HO2 : 2.69E-12 ; -<102> BIACETOH + hv = CH3CO3 + HOCH2CO3 : J(J_BIACET) ; -<103> CO23C3CHO + OH = CH3CO3 + CO + CO : 1.23E-11 ; -<104> CO23C3CHO + NO3 = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; -<105> CH4 + CL = CH3O2 : 6.6E-12*EXP(-1240./TEMP) ; -<106> HOCH2CHO + OH = HOCH2CO3 : 1.00E-11*0.800 ; -<107> HOCH2CHO + OH = GLYOX + HO2 : 1.00E-11*0.200 ; -<108> HOCH2CHO + hv = CO + HCHO + HO2 + HO2 : J(J_C3H7CHO_HCO) ; -<109> HOCH2CHO + NO3 = HNO3 + HOCH2CO3 : KNO3AL ; -<110> HOCH2CO3 + NO2 = PHAN : KFPAN ; -<111> PHAN = HOCH2CO3 + NO2 : KBPAN ; -<112> HOCH2CO3 + NO = HCHO + HO2 + NO2 : KAPNO ; -<113> HOCH2CO3 + NO3 = HCHO + HO2 + NO2 : KRO2NO3*1.74 ; -<114> HO2 + HOCH2CO3 = HOCH2CO3H : KAPHO2*0.41 ; -<115> HO2 + HOCH2CO3 = HOCH2CO2H + O3 : KAPHO2*0.15 ; -<116> HOCH2CO3 = HCHO + HO2 : 1.00E-11*0.7*RO2 ; -<117> HOCH2CO3 = HOCH2CO2H : 1.00E-11*0.3*RO2 ; -<118> HOCH2CO2H + OH = HCHO + HO2 : 2.73E-12 ; -<119> HOCH2CO3H + hv = HCHO + HO2 + OH : J(J_CH3OOH) ; -<120> HOCH2CO3H + OH = HOCH2CO3 : 6.19E-12 ; -<121> ACETOL + OH = HO2 + MGLYOX : 1.6E-12*EXP(305./TEMP) ; -<122> ACETOL + hv = CH3CO3 + HCHO + HO2 : J(J_MEK) ; -<123> CH3O2 + HO2 = HCHO : 3.8E-13*EXP(780./TEMP)*(1./(1.+498.*EXP(-1160./TEMP))) ; -<124> CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36E-13*EXP(1250./TEMP)*0.15 ; -<125> GLYOX + hv = CO + CO + H2 : J(J_GLYOX_H2) ; -<126> GLYOX + hv = CO + HCHO : J(J_GLYOX_HCHO) ; -<127> GLYOX + hv = CO + CO + HO2 + HO2 : J(J_GLYOX_HCO) ; -<128> GLYOX + OH = HCOCO : 3.1E-12*EXP(340./TEMP) ; -<129> GLYOX + NO3 = HCOCO + HNO3 : KNO3AL ; -<130> HCOCO3 + NO = CO + HO2 + NO2 : KAPNO ; -<131> MGLYOX + hv = CH3CO3 + CO + HO2 : J(J_MGLYOX) ; -<132> MGLYOX + OH = CH3CO3 + CO : 1.9E-12*EXP(575./TEMP) ; -<133> MGLYOX + NO3 = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; -<134> HCOCO3 + NO2 = CO + HO2 + NO3 : KFPAN ; -<135> HCOCO3 + NO3 = CO + HO2 + NO2 : KRO2NO3*1.74 ; -<136> HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; -<137> HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; -<138> HCOCO3 = CO + HO2 : 1.00E-11*0.7*RO2 ; -<139> HCOCO3 = HCOCO2H : 1.00E-11*0.3*RO2 ; -<140> HCOCO3H + OH = HCOCO3 : 1.58E-11 ; -<141> HCOCO3H + hv = CO + HO2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<142> HCOCO2H + OH = CO + HO2 : 1.23E-11 ; -<143> HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; -<144> HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; -<145> HMVKAO = HCHO + HO2 + MGLYOX : KDEC ; -<146> HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; -<147> HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; -<148> HMVKAO2 = HMVKAO : 2.00E-12*0.6*RO2 ; -<149> HMVKAO2 = HO12CO3C4 : 2.00E-12*0.2*RO2 ; -<150> HMVKAO2 = CO2H3CHO : 2.00E-12*0.2*RO2 ; -<151> HMVKANO3 + OH = CO2H3CHO + NO2 : 2.23E-12 ; -<152> HMVKAOOH + OH = CO2H3CHO + OH : 5.77E-11 ; -<153> HMVKAOOH + hv = HMVKAO + OH : J(J_CH3OOH) ; -<154> HO12CO3C4 + OH = BIACETOH + HO2 : 1.88E-11 ; -<155> HO12CO3C4 + hv = CH3CO3 + HO2 + HOCH2CHO : J(J_MEK) ; -<156> CO2H3CHO + hv = CO + HO2 + HO2 + MGLYOX : J(J_C3H7CHO_HCO) ; -<157> CO2H3CHO + OH = CO2H3CO3 : 2.45E-11 ; -<158> CO2H3CHO + NO3 = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; -<159> CO2H3CO3 + NO = HO2 + MGLYOX + NO2 : KAPNO ; -<160> CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; -<161> C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; -<162> CO2H3CO3 + NO3 = HO2 + MGLYOX + NO2 : KRO2NO3*1.74 ; -<163> CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; -<164> CO2H3CO3 = HO2 + MGLYOX : 1.00E-11*RO2 ; -<165> C4PAN6 + OH = CO + MGLYOX + NO2 : 3.74E-12 ; -<166> CO2H3CO3H + OH = CO2H3CO3 : 7.34E-12 ; -<167> CO2H3CO3H + hv = HO2 + MGLYOX + OH : J(J_CH3OOH) ; -<168> CO2H3CO3H + hv = CH3CO3 + HCOCO3H + HO2 : J(J_MEK) ; -<169> HCHO + OH = CO + HO2 : 5.4E-12*EXP(135./TEMP) ; -<170> HCHO + hv = CO + HO2 + HO2 : J(J_HCHO_H) ; -<171> HCHO + hv = CO + H2 : J(J_HCHO_H2) ; -<172> HCHO + NO3 = CO + HNO3 + HO2 : 5.5E-16 ; -<173> CH3CO3 + NO = CH3O2 + NO2 : 7.5E-12*EXP(290./TEMP) ; -<174> CH3CO3 + NO2 = PAN : KFPAN ; -<175> PAN = CH3CO3 + NO2 : KBPAN ; -<176> CH3CO3 + NO3 = CH3O2 + NO2 : 4.0E-12 ; -<177> CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; -<178> CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; -<179> CH3CO3 = CH3O2 : 1.00E-11*0.7*RO2 ; -<180> CH3CO3 = CH3CO2H : 1.00E-11*0.3*RO2 ; -<181> OH + PAN = CO + HCHO + NO2 : 3.E-14 ; -<182> CH3CO3H + hv = CH3O2 + OH : J(J_CH3OOH) ; -<183> CH3CO3H + OH = CH3CO3 : 3.70E-12 ; -<184> HCOCH2O2 + NO = HCOCH2O + NO2 : KRO2NO ; -<185> HCOCH2O = CO + HCHO + HO2 : KDEC ; -<186> HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; -<187> HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; -<188> HCOCH2O2 = HCOCH2O : 2.00E-12*0.6*RO2 ; -<189> HCOCH2O2 = GLYOX : 2.00E-12*0.2*RO2 ; -<190> HCOCH2O2 = HOCH2CHO : 2.00E-12*0.2*RO2 ; -<191> HCOCH2OOH + hv = HCOCH2O + OH : J(J_CH3OOH) ; -<192> HCOCH2OOH + hv = CO + HCHO + HO2 + OH : J(J_C3H7CHO_HCO) ; -<193> HCOCH2OOH + OH = HCOCH2O2 : 1.90E-12*EXP(190./TEMP) ; -<194> HCOCH2OOH + OH = GLYOX + OH : 2.91E-11 ; -<195> CH3COCH3 + hv = CH3CO3 + CH3O2 : J(J_CH3COCH3) ; -<196> CH3COCH3 + OH = CH3COCH2O2 : 8.8E-12*EXP(-1320./TEMP) + 1.7E-14*EXP(423./TEMP) ; -<197> CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; -<198> CH3COCH2O = CH3CO3 + HCHO : KDEC ; -<199> CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; -<200> CH3COCH2O2 + HO2 = HYPERACET : 1.36E-13*EXP(1250./TEMP)*0.85 ; -<201> CH3COCH2O2 = CH3COCH2O : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.6 ; -<202> CH3COCH2O2 = MGLYOX : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; -<203> CH3COCH2O2 = ACETOL : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; -<204> HYPERACET + OH = CH3COCH2O2 : 1.90E-12*EXP(190./TEMP) ; -<205> HYPERACET + OH = MGLYOX + OH : 8.39E-12 ; -<206> HYPERACET + hv = CH3COCH2O + OH : J(J_CH3OOH) ; -<207> HYPERACET + hv = CH3CO3 + HCHO + OH : J(J_MEK) ; -<208> CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; -<209> CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; -<210> CHOC3COO = HCHO + HCOCH2CO3 : KDEC ; -<211> CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; -<212> CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; -<213> CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; -<214> CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; -<215> CHOC3COCO3 = CHOC3COO2 : 1.00E-11*RO2 ; -<216> CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; -<217> CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; -<218> CHOC3COO2 = CHOC3COO : 2.00E-12*RO2 ; -<219> CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19E-11 ; -<220> CHOC3COOOH + OH = CHOC3COCO3 : 7.55E-11 ; -<221> CHOC3COOOH + hv = CHOC3COO2 + OH : J(J_CH3OOH)+J(J_MEK)+J(J_C3H7CHO_HCO) ; -<222> C413COOOH + OH = CHOC3COO2 : 8.33E-11 ; -<223> C413COOOH + hv = CHOC3COO + OH : J(J_CH3OOH)+J(J_MEK)+J(J_C3H7CHO_HCO) ; -<224> C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; -<225> CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; -<226> CHOCOCH2O = HCHO + HCOCO : KDEC ; -<227> C312COCO3 + NO2 = C312COPAN : KFPAN ; -<228> C312COPAN = C312COCO3 + NO2 : KBPAN ; -<229> C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; -<230> C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; -<231> C312COCO3 = CHOCOCH2O2 : 1.00E-11*RO2 ; -<232> CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; -<233> CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; -<234> CHOCOCH2O2 = CHOCOCH2O : 2.00E-12*RO2 ; -<235> C312COPAN + OH = C33CO + CO + NO2 : 1.27E-11 ; -<236> C312COCO3H + OH = C312COCO3 : 1.63E-11 ; -<237> C312COCO3H + hv = CHOCOCH2O2 + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -<238> ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41E-11 ; -<239> ALCOCH2OOH + hv = CHOCOCH2O + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -<240> CH3OH + OH = HCHO + HO2 : 2.85E-12*EXP(-345./TEMP) ; -<241> C4CODIAL + hv = CHOCOCH2O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -<242> C4CODIAL + hv = CO + HCOCH2CO3 + HO2 : J(J_MGLYOX) ; -<243> C4CODIAL + OH = C312COCO3 : 3.39E-11 ; -<244> C4CODIAL + NO3 = C312COCO3 + HNO3 : 2.*KNO3AL*4.0 ; -<245> CH3CO2H + OH = CH3O2 : 8.00E-13 ; -<246> H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44E-11 ; -<247> H1CO23CHO + hv = CO + CO + HO2 + HOCH2CO3 : J(J_MGLYOX)+J(J_BIACET) ; -<248> APINENE + OH = APINAO2 : 1.2E-11*EXP(440./TEMP)*0.572 ; -<249> APINENE + OH = APINBO2 : 1.2E-11*EXP(440./TEMP)*0.353 ; -<250> APINENE + OH = APINCO2 : 1.2E-11*EXP(440./TEMP)*0.075 ; -<251> APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; -<252> APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; -<253> APINAO = HO2 + PINAL : KDEC ; -<254> APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; -<255> APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; -<256> APINAO2 = APINAO : 9.20E-14*RO2*0.7 ; -<257> APINAO2 = APINBOH : 9.20E-14*RO2*0.3 ; -<258> APINANO3 + OH = NO2 + PINAL : 5.50E-12 ; -<259> APINAOOH + hv = APINAO + OH : J(J_CH3OOH) ; -<260> APINAOOH + OH = APINAO2 : 1.83E-11 ; -<261> PINAL + hv = C96O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -<262> OH + PINAL = C96CO3 : 5.2E-12*EXP(600./TEMP)*0.772 ; -<263> OH + PINAL = PINALO2 : 5.2E-12*EXP(600./TEMP)*0.228 ; -<264> NO3 + PINAL = C96CO3 + HNO3 : 2.0E-14 ; -<265> C96CO3 + NO = C96O2 + NO2 : KAPNO ; -<266> C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; -<267> C96O2 + NO = C96NO3 : KRO2NO*0.157 ; -<268> C96O = C97O2 : 4.20E+10*EXP(-3523./TEMP) ; -<269> C97O2 + NO = C97O + NO2 : KRO2NO ; -<270> C97O = C98O2 : KDEC ; -<271> C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; -<272> C98O2 + NO = C98NO3 : KRO2NO*0.118 ; -<273> C98O = C614O2 + CH3COCH3 : KDEC ; -<274> C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; -<275> C614O2 + NO = C614NO3 : KRO2NO*0.098 ; -<276> C614O = CO23C4CHO + HCHO + HO2 : KDEC ; -<277> NO + PINALO2 = NO2 + PINALO : KRO2NO*0.950 ; -<278> NO + PINALO2 = PINALNO3 : KRO2NO*0.050 ; -<279> PINALO = C106O2 : KDEC ; -<280> C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; -<281> C106O2 + NO = C106NO3 : KRO2NO*0.125 ; -<282> C106O = C716O2 + CH3COCH3 : KDEC ; -<283> C716O2 + NO = C716O + NO2 : KRO2NO ; -<284> C716O = CH3CO3 + CO13C4CHO : KDEC ; -<285> C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; -<286> C96CO3 + NO2 = C10PAN2 : KFPAN ; -<287> C10PAN2 = C96CO3 + NO2 : KBPAN ; -<288> C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; -<289> C96CO3 + HO2 = O3 + PINONIC : KAPHO2*0.15 ; -<290> C96CO3 = C96O2 : 1.00E-11*0.7*RO2 ; -<291> C96CO3 = PINONIC : 1.00E-11*0.3*RO2 ; -<292> C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; -<293> C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; -<294> C96O2 = C96O : 1.30E-12*0.6*RO2 ; -<295> C96O2 = C96OH : 1.30E-12*0.2*RO2 ; -<296> C96O2 = NORPINAL : 1.30E-12*0.2*RO2 ; -<297> C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; -<298> C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; -<299> C97O2 = C97O : 6.70E-15*0.7*RO2 ; -<300> C97O2 = C97OH : 6.70E-15*0.3*RO2 ; -<301> C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; -<302> C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; -<303> C98O2 = C98O : 6.70E-15*0.7*RO2 ; -<304> C98O2 = C98OH : 6.70E-15*0.3*RO2 ; -<305> C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; -<306> C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; -<307> C614O2 = C614O : 8.80E-13*0.6*RO2 ; -<308> C614O2 = C614OH : 8.80E-13*0.2*RO2 ; -<309> C614O2 = C614CO : 8.80E-13*0.2*RO2 ; -<310> NO3 + PINALO2 = NO2 + PINALO : KRO2NO3 ; -<311> HO2 + PINALO2 = PINALOOH : KRO2HO2*0.914 ; -<312> PINALO2 = PINALO : 6.70E-15*0.7*RO2 ; -<313> PINALO2 = PINALOH : 6.70E-15*0.3*RO2 ; -<314> C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; -<315> C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; -<316> C106O2 = C106O : 6.70E-15*0.7*RO2 ; -<317> C106O2 = C106OH : 6.70E-15*0.3*RO2 ; -<318> C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; -<319> C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; -<320> C716O2 = C716O : 8.80E-13*0.6*RO2 ; -<321> C716O2 = C716OH : 8.80E-13*0.2*RO2 ; -<322> C716O2 = CO235C6CHO : 8.80E-13*0.2*RO2 ; -<323> C96NO3 + hv = C96O + NO2 : J(J_NC3H7NO3)+J(J_MEK) ; -<324> C96NO3 + OH = NO2 + NORPINAL : 2.88E-12 ; -<325> C98NO3 + hv = C98O + NO2 : J(J_TC4H9NO3)+J(J_BIACET) ; -<326> C98NO3 + OH = C614CO + CH3COCH3 + NO2 : 5.37E-12 ; -<327> C614NO3 + hv = C614O + NO2 : J(J_BIACET) ; -<328> C614NO3 + OH = C614CO + NO2 : 71.11E-12 ; -<329> PINALNO3 + hv = NO2 + PINALO : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -<330> OH + PINALNO3 = CH3COCH3 + CO235C6CHO + NO2 : 2.25E-11 ; -<331> C106NO3 + hv = C106O + NO2 : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -<332> C106NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 7.03E-11 ; -<333> C10PAN2 + OH = CO + NO2 + NORPINAL : 3.66E-12 ; -<334> PERPINONIC + hv = C96O2 + OH : J(J_CH3OOH)+J(J_MEK) ; -<335> OH + PERPINONIC = C96CO3 : 9.73E-12 ; -<336> C96OOH + hv = C96O + OH : J(J_CH3OOH)+J(J_MEK) ; -<337> C96OOH + OH = C96O2 : 1.90E-12*EXP(190./TEMP) ; -<338> C96OOH + OH = NORPINAL + OH : 1.30E-11 ; -<339> C97OOH + hv = C97O + OH : J(J_CH3OOH)+J(J_MEK) ; -<340> C97OOH + OH = C97O2 : 1.05E-11 ; -<341> C98OOH + hv = C98O + OH : J(J_CH3OOH)+J(J_BIACET) ; -<342> C98OOH + OH = C98O2 : 2.05E-11 ; -<343> C614OOH + hv = C614O + OH : J(J_CH3OOH)+J(J_BIACET) ; -<344> C614OOH + OH = C614CO + OH : 8.69E-11 ; -<345> PINALOOH + hv = OH + PINALO : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<346> OH + PINALOOH = PINALO2 : 2.75E-11 ; -<347> C106OOH + hv = C106O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<348> C106OOH + OH = C106O2 : 8.01E-11 ; -<349> C716OOH + hv = C716O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<350> C716OOH + OH = CO235C6CHO + OH : 1.20E-10 ; -<351> PINONIC + hv = C96O2 + HO2 : J(J_MEK) ; -<352> OH + PINONIC = C96O2 : 6.65E-12 ; -<353> C96OH + hv = C96O + HO2 : J(J_MEK) ; -<354> C96OH + OH = HO2 + NORPINAL : 7.67E-12 ; -<355> C97OH + hv = C97O + HO2 : J(J_MEK) ; -<356> C97OH + OH = C97O : 7.20E-12 ; -<357> C98OH + hv = C98O + HO2 : J(J_BIACET) ; -<358> C98OH + OH = C98O : 1.69E-11 ; -<359> C614OH + hv = C614O + HO2 : J(J_BIACET) ; -<360> C614OH + OH = C614CO + HO2 : 3.78E-11 ; -<361> PINALOH + hv = HO2 + PINALO : J(J_MEK) ; -<362> OH + PINALOH = PINALO : 2.41E-11 ; -<363> C106OH + hv = C106O + HO2 : J(J_C3H7CHO_HCO) ; -<364> C106OH + OH = C106O : 7.66E-11 ; -<365> C716OH + hv = CO + H3C25C6O2 + HO2 : J(J_C3H7CHO_HCO) ; -<366> C716OH + OH = CO235C6CHO + HO2 : 8.92E-11*0.232 ; -<367> C716OH + OH = H3C25C6CO3 : 8.92E-11*0.768 ; -<368> C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; -<369> H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; -<370> H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; -<371> H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; -<372> H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; -<373> H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; -<374> H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; -<375> H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; -<376> H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; -<377> H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; -<378> H3C2C4CO3 = HMVKAO2 : 1.00E-11*RO2*0.7 ; -<379> H3C2C4CO3 = H3C2C4CO2H : 1.00E-11*RO2*0.3 ; -<380> H3C25C6PAN + OH = CO + H3C25C5CHO + NO2 : 2.29E-11 ; -<381> H3C25CCO3H + hv = H3C25C6O2 + OH : J(J_CH3OOH)+J(J_MEK)*2. ; -<382> H3C25CCO3H + OH = H3C25C6CO3 : 2.70E-11 ; -<383> H3C25CCO2H + hv = H3C25C6O2 + HO2 : J(J_MEK)*2. ; -<384> H3C25CCO2H + OH = H3C25C6O2 : 2.39E-11 ; -<385> H3C25C6OOH + hv = H3C25C6O + OH : J(J_CH3OOH)+J(J_MEK)*2. ; -<386> H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23E-11 ; -<387> H3C25C6OH + hv = HMVKAO2 + HOCH2CO3 : J(J_MEK)*2. ; -<388> H3C25C6OH + OH = C614CO + HO2 : 2.54E-11*0.890 ; -<389> H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54E-11*0.110 ; -<390> H3C25C5CHO + hv = CO + H3C2C4CO3 + HO2 : J(J_MGLYOX) ; -<391> H3C25C5CHO + OH = CO + H3C2C4CO3 : 3.55E-11 ; -<392> H3C2C4PAN + OH = CO + CO2H3CHO + NO2 : 7.60E-12 ; -<393> H3C2C4CO3H + hv = HMVKAO2 + OH : J(J_CH3OOH)+J(J_MEK) ; -<394> H3C2C4CO3H + OH = H3C2C4CO3 : 2.65E-11 ; -<395> H3C2C4CO2H + hv = HMVKAO2 + HO2 : J(J_MEK) ; -<396> H3C2C4CO2H + OH = HMVKAO2 : 2.34E-11 ; -<397> H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; -<398> H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; -<399> H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; -<400> H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; -<401> H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; -<402> H3C25C6CO3 = H3C25C6O2 : 1.00E-11*RO2*0.7 ; -<403> H3C25C6CO3 = H3C25CCO2H : 1.00E-11*RO2*0.3 ; -<404> H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; -<405> H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; -<406> H3C25C6O2 = H3C25C6O : 2.00E-12*RO2*0.6 ; -<407> H3C25C6O2 = H3C25C6OH : 2.00E-12*RO2*0.2 ; -<408> H3C25C6O2 = H3C25C5CHO : 2.00E-12*RO2*0.2 ; -<409> NORPINAL + hv = C85O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -<410> NORPINAL + OH = C85CO3 : 2.64E-11 ; -<411> NO3 + NORPINAL = C85CO3 + HNO3 : KNO3AL*8.5 ; -<412> C85CO3 + NO = C85O2 + NO2 : KAPNO ; -<413> C85O2 + NO = C85O + NO2 : KRO2NO ; -<414> C85O = C86O2 : KDEC ; -<415> C86O2 + NO = C86O + NO2 : KRO2NO ; -<416> C86O = C511O2 + CH3COCH3 : KDEC ; -<417> C511O2 + NO = C511O + NO2 : KRO2NO ; -<418> C511O = CH3CO3 + HCOCH2CHO : KDEC ; -<419> C614CO + hv = BIACETO2 + HOCH2CO3 : J(J_MEK) ; -<420> C614CO + OH = CO235C5CHO + HO2 : 3.22E-12 ; -<421> CO235C5CHO + hv = CO + CO23C4CO3 + HO2 : J(J_MGLYOX) ; -<422> CO235C5CHO + OH = CO + CO23C4CO3 : 1.33E-11 ; -<423> CO235C5CHO + NO3 = CO + CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -<424> CO235C6CHO + hv = CH3CO3 + CHOC3COCO3 : J(J_BIACET) ; -<425> CO235C6CHO + OH = CO235C6CO3 : 6.70E-11 ; -<426> CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; -<427> CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; -<428> CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; -<429> CO235C6O = CO23C4CO3 + HCHO : KDEC ; -<430> C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; -<431> C85CO3 + NO2 = C9PAN2 : KFPAN ; -<432> C9PAN2 = C85CO3 + NO2 : KBPAN ; -<433> C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; -<434> C85CO3 = C85O2 : 1.00E-11*RO2 ; -<435> C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; -<436> C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; -<437> C85O2 = C85O : 6.70E-15*RO2 ; -<438> C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; -<439> C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; -<440> C86O2 = C86O : 6.70E-15*RO2 ; -<441> C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; -<442> C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; -<443> C511O2 = C511O : 8.80E-13*RO2 ; -<444> CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; -<445> CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; -<446> C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; -<447> CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; -<448> CO235C6CO3 = CO235C6O2 : 1.00E-11*RO2 ; -<449> CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; -<450> CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; -<451> CO235C6O2 = CO235C6O : 2.00E-12*RO2 ; -<452> C9PAN2 + OH = C85OOH + CO + NO2 : 6.60E-12 ; -<453> C85CO3H + hv = C85O2 + OH : J(J_CH3OOH)+J(J_MEK) ; -<454> C85CO3H + OH = C85CO3 : 1.02E-11 ; -<455> C85OOH + hv = C85O + OH : J(J_CH3OOH)+J(J_MEK) ; -<456> C85OOH + OH = C85O2 : 1.29E-11 ; -<457> C86OOH + hv = C86O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<458> C86OOH + OH = C86O2 : 3.45E-11 ; -<459> C511OOH + hv = C511O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<460> C511OOH + OH = C511O2 : 7.49E-11 ; -<461> C7PAN3 + OH = CO + CO235C5CHO + NO2 : 8.83E-13 ; -<462> C235C6CO3H + hv = CO235C6O2 + OH : J(J_CH3OOH)+J(J_BIACET) ; -<463> C235C6CO3H + OH = CO235C6CO3 : 4.75E-12 ; -<464> CO235C6OOH + hv = CO235C6O + OH : J(J_CH3OOH)+J(J_BIACET) ; -<465> CO235C6OOH + OH = CO235C6O2 : 1.01E-11 ; -<466> CO13C4CHO + hv = CHOC3COO2 + CO + HO2 : J(J_C3H7CHO_HCO)*2. ; -<467> CO13C4CHO + OH = CHOC3COCO3 : 1.33E-10 ; -<468> CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2.*KNO3AL*5.5 ; -<469> APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; -<470> APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; -<471> APINBO = HO2 + PINAL : KDEC ; -<472> APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; -<473> APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; -<474> APINBO2 = APINBO : 8.80E-13*RO2*0.6 ; -<475> APINBO2 = APINBOH : 8.80E-13*RO2*0.2 ; -<476> APINBO2 = APINBCO : 8.80E-13*RO2*0.2 ; -<477> APINBNO3 + OH = APINBCO + NO2 : 3.64E-12 ; -<478> APINBOOH + hv = APINBO + OH : J(J_CH3OOH) ; -<479> APINBOOH + OH = APINBCO + OH : 3.28E-11 ; -<480> APINBOH + OH = APINBCO + HO2 : 1.49E-11 ; -<481> APINBCO + OH = C96CO3 : 8.18E-12 ; -<482> APINENE + NO3 = NAPINAO2 : 1.2E-12*EXP(490./TEMP)*0.65 ; -<483> APINENE + NO3 = NAPINBO2 : 1.2E-12*EXP(490./TEMP)*0.35 ; -<484> NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; -<485> NAPINAO = NO2 + PINAL : KDEC ; -<486> NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; -<487> HO2 + NAPINAO2 = NAPINAOOH : KRO2HO2*0.914 ; -<488> NAPINAO2 = NAPINAO : 6.70E-15*0.9*RO2 ; -<489> NAPINAO2 = APINBNO3 : 6.70E-15*0.1*RO2 ; -<490> NAPINAOOH + hv = NAPINAO + OH : J(J_CH3OOH) ; -<491> NAPINAOOH + OH = NAPINAO2 : 6.87E-12 ; -<492> NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; -<493> NAPINBO = NO2 + PINAL : 4.00E+05 ; -<494> NAPINBO = HO2 + NC101CO : KROSEC*O2 ; -<495> NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; -<496> HO2 + NAPINBO2 = NAPINBOOH : KRO2HO2*0.914 ; -<497> NAPINBO2 = NAPINBO : 2.50E-13*0.8*RO2 ; -<498> NAPINBO2 = APINANO3 : 2.50E-13*0.1*RO2 ; -<499> NAPINBO2 = NC101CO : 2.50E-13*0.1*RO2 ; -<500> NAPINBOOH + hv = NAPINBO + OH : J(J_CH3OOH) ; -<501> NAPINBOOH + OH = NAPINBO2 : 1.90E-12*EXP(190./TEMP) ; -<502> NAPINBOOH + OH = NC101CO + OH : 1.23E-11 ; -<503> NC101CO + hv = C96CO3 + NO2 : J(J_TC4H9NO3) ; -<504> NC101CO + OH = NC101O2 : 5.55E-12 ; -<505> NC101O2 + NO = NC101O + NO2 : KRO2NO ; -<506> NC101O = NC102O2 : KDEC ; -<507> NC102O2 + NO = NC102O + NO2 : KRO2NO ; -<508> NC102O = CH3COCH3 + NC71O2 : KDEC ; -<509> NC71O2 + NO = NC71O + NO2 : KRO2NO ; -<510> NC71O = CO235C6CHO + NO2 : 4.00E+04 ; -<511> NC71O = HO2 + NC71CO : KROSEC*O2 ; -<512> NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; -<513> HO2 + NC101O2 = NC101OOH : KRO2HO2*0.914 ; -<514> NC101O2 = NC101O : 6.70E-15*RO2 ; -<515> NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; -<516> HO2 + NC102O2 = NC102OOH : KRO2HO2*0.914 ; -<517> NC102O2 = NC102O : 6.70E-15*RO2 ; -<518> NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; -<519> HO2 + NC71O2 = NC71OOH : KRO2HO2*0.820 ; -<520> NC71O2 = NC71O : 2.50E-13*RO2 ; -<521> NC101OOH + hv = NC101O + OH : J(J_CH3OOH) ; -<522> NC101OOH + OH = NC101O2 : 5.94E-12 ; -<523> NC102OOH + hv = NC102O + OH : J(J_CH3OOH) ; -<524> NC102OOH + OH = NC102O2 : 8.03E-12 ; -<525> NC71OOH + hv = NC71O + OH : J(J_CH3OOH) ; -<526> NC71OOH + OH = NC71O2 : 3.25E-11 ; -<527> NC71CO + hv = CO235C6CO3 + NO2 : J(J_TC4H9NO3) ; -<528> NC71CO + OH = NC72O2 : 1.25E-12 ; -<529> NC72O2 + NO = NC72O + NO2 : KRO2NO ; -<530> NC72O = NC61CO3 : KDEC ; -<531> NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; -<532> NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; -<533> HO2 + NC72O2 = NC72OOH : KRO2HO2*0.820 ; -<534> NC72O2 = NC72O : 8.80E-13*RO2 ; -<535> NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; -<536> NC61CO3 + NO2 = NC6PAN1 : KFPAN ; -<537> NC6PAN1 = NC61CO3 + NO2 : KBPAN ; -<538> HO2 + NC61CO3 = NC61CO3H : KAPHO2*0.56 ; -<539> NC61CO3 = CO235C5CHO + NO2 : 1.00E-11*RO2 ; -<540> NC72OOH + hv = NC72O + OH : J(J_CH3OOH) ; -<541> NC72OOH + OH = NC72O2 : 1.85E-11 ; -<542> NC6PAN1 + OH = CO + CO235C5CHO + NO2 + NO2 : 1.32E-11 ; -<543> NC61CO3H + hv = CO235C5CHO + NO2 + OH : J(J_CH3OOH) ; -<544> NC61CO3H + OH = NC61CO3 : 1.68E-11 ; -<545> APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; -<546> APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; -<547> APINCO = C720O2 + CH3COCH3 : KDEC ; -<548> APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; -<549> APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; -<550> APINCO2 = APINCO : 6.70E-15*RO2*0.7 ; -<551> APINCO2 = APINCOH : 6.70E-15*RO2*0.3 ; -<552> APINCNO3 + hv = APINCO + NO2 : J(J_TC4H9NO3) ; -<553> APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87E-11 ; -<554> APINCOOH + hv = APINCO + OH : J(J_CH3OOH) ; -<555> APINCOOH + OH = APINCO2 : 1.03E-10 ; -<556> APINCOH + OH = APINCO : 9.91E-11 ; -<557> C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; -<558> C720O2 + NO = C720NO3 : KRO2NO*0.278 ; -<559> C720O = HCC7CO + HO2 : KROSEC*O2 ; -<560> C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; -<561> C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; -<562> C720O2 = C720O : 2.50E-13*RO2*0.6 ; -<563> C720O2 = C720OH : 2.50E-13*RO2*0.2 ; -<564> C720O2 = HCC7CO : 2.50E-13*RO2*0.2 ; -<565> C720NO3 + hv = C720O + NO2 : J(J_IC3H7NO3) ; -<566> C720NO3 + OH = HCC7CO + NO2 : 9.60E-11 ; -<567> C720OOH + hv = C720O + OH : J(J_CH3OOH) ; -<568> C720OOH + OH = HCC7CO + OH : 1.27E-10 ; -<569> C720OH + OH = HCC7CO + HO2 : 1.09E-10 ; -<570> HCC7CO + OH = C719O2 : 1.19E-10 ; -<571> C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; -<572> C719O2 + NO = C719NO3 : KRO2NO*0.042 ; -<573> C719O = C716OH + HO2 : KDEC ; -<574> C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; -<575> C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; -<576> C719O2 = C719O : 9.20E-14*RO2*0.7 ; -<577> C719O2 = C719OH : 9.20E-14*RO2*0.3 ; -<578> C719NO3 + OH = C716OH + NO2 : 1.26E-11 ; -<579> C719OOH + hv = C719O + OH : J(J_CH3OOH) ; -<580> C719OOH + OH = C719O2 : 7.06E-11 ; -<581> C719OH + OH = C719O : 6.72E-11 ; -<582> APINENE + O3 = APINOOA : 8.05E-16*EXP(-640./TEMP)*0.6 ; -<583> APINENE + O3 = APINOOB : 8.05E-16*EXP(-640./TEMP)*0.4 ; -<584> APINOOA = C107O2 + OH : KDEC*0.55 ; -<585> APINOOA = C109O2 + OH : KDEC*0.45 ; -<586> C107O2 + NO = C107O + NO2 : KRO2NO ; -<587> C107O = C108O2 : KDEC ; -<588> C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; -<589> C108O2 + NO = C108NO3 : KRO2NO*0.125 ; -<590> C108O = C717O2 + CH3COCH3 : KDEC ; -<591> C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; -<592> C717O2 + NO = C717NO3 : KRO2NO*0.278 ; -<593> C717O = CO235C6CHO + HO2 : KROSEC*O2 ; -<594> C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; -<595> C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; -<596> C107O2 = C107O : 9.20E-14*0.7*RO2 ; -<597> C107O2 = C107OH : 9.20E-14*0.3*RO2 ; -<598> C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; -<599> C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; -<600> C108O2 = C108O : 6.70E-15*0.7*RO2 ; -<601> C108O2 = C108OH : 6.70E-15*0.3*RO2 ; -<602> C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; -<603> C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; -<604> C717O2 = C717O : 2.50E-13*0.6*RO2 ; -<605> C717O2 = C717OH : 2.50E-13*0.2*RO2 ; -<606> C717O2 = CO235C6CHO : 2.50E-13*0.2*RO2 ; -<607> C108NO3 + hv = C108O + NO2 : J(J_TC4H9NO3)+J(J_BIACET) ; -<608> C108NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 2.85E-11 ; -<609> C717NO3 + hv = C717O + NO2 : J(J_IC3H7NO3)+J(J_BIACET) ; -<610> C717NO3 + OH = CO235C6CHO + NO2 : 2.23E-11 ; -<611> C107OOH + hv = C107O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<612> C107OOH + OH = C107O2 : 3.01E-11 ; -<613> C108OOH + hv = C108O + OH : J(J_CH3OOH)+J(J_BIACET) ; -<614> C108OOH + OH = C108O2 : 6.28E-11 ; -<615> C717OOH + hv = C717O + OH : J(J_CH3OOH)+J(J_BIACET) ; -<616> C717OOH + OH = CO235C6CHO + OH : 2.00E-10 ; -<617> C107OH + hv = C107O + HO2 : J(J_C3H7CHO_HCO) ; -<618> C107OH + OH = C107O : 2.66E-11 ; -<619> C108OH + hv = C108O + HO2 : J(J_BIACET) ; -<620> C108OH + OH = C108O : 5.93E-11 ; -<621> C717OH + hv = C717O + HO2 : J(J_BIACET) ; -<622> C717OH + OH = CO235C6CHO + HO2 : 1.26E-10 ; -<623> C109O2 + NO = C109O + NO2 : KRO2NO ; -<624> C109O = C89CO3 + HCHO : KDEC*0.80 ; -<625> C109O = C920CO3 : KDEC*0.20 ; -<626> C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; -<627> C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; -<628> C109O2 = C109O : 2.00E-12*RO2*0.90 ; -<629> C109O2 = C109OH : 2.00E-12*RO2*0.05 ; -<630> C109O2 = C109CO : 2.00E-12*RO2*0.05 ; -<631> C920CO3 + NO = C920O2 + NO2 : KAPNO ; -<632> C920O2 + NO = C920O + NO2 : KRO2NO ; -<633> C920O = C921O2 : 4.20E+10*EXP(-3523./TEMP) ; -<634> C921O2 + NO = C921O + NO2 : KRO2NO ; -<635> C921O = C922O2 : KDEC ; -<636> C922O2 + NO = C922O + NO2 : KRO2NO ; -<637> C922O = C621O2 + CH3COCH3 : KDEC ; -<638> C621O2 + NO = C621O + NO2 : KRO2NO ; -<639> C621O = H1C23C4CHO + HCHO + HO2 : KDEC ; -<640> H1C23C4CHO + hv = HCOCH2CO3 + HOCH2CO3 : J(J_BIACET) ; -<641> H1C23C4CHO + hv = CO + H1C23C4O2 + HO2 : J(J_C3H7CHO_HCO) ; -<642> H1C23C4CHO + OH = H1C23C4CO3 : 2.37E-11 ; -<643> H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; -<644> H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; -<645> H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; -<646> H1C23C4O = CO + HCHO + HOCH2CO3 : KDEC ; -<647> H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; -<648> H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; -<649> H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; -<650> H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; -<651> H1C23C4CO3 = H1C23C4O2 : 1.00E-11*RO2 ; -<652> H1C23C4PAN + OH = CO + H1CO23CHO + NO2 : 2.92E-12 ; -<653> HC23C4CO3H + hv = H1C23C4O2 + OH : J(J_CH3OOH)+J(J_BIACET) ; -<654> HC23C4CO3H + OH = H1C23C4CO3 : 6.55E-12 ; -<655> H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; -<656> H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; -<657> H1C23C4O2 = H1C23C4O : 2.00E-12*RO2 ; -<658> H1C23C4OOH + hv = H1C23C4O + OH : J(J_CH3OOH)+J(J_BIACET) ; -<659> H1C23C4OOH + OH = H1C23C4O2 : 9.61E-12 ; -<660> C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; -<661> C920CO3 + NO2 = C920PAN : KFPAN ; -<662> C920PAN = C920CO3 + NO2 : KBPAN ; -<663> C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; -<664> C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; -<665> C920CO3 = C920O2 : 1.00E-11*RO2*0.7 ; -<666> C920CO3 = HOPINONIC : 1.00E-11*RO2*0.3 ; -<667> C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; -<668> C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; -<669> C920O2 = C920O : 1.30E-12*RO2 ; -<670> C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; -<671> C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; -<672> C921O2 = C921O : 6.70E-15*RO2 ; -<673> C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; -<674> C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; -<675> C922O2 = C922O : 6.70E-15*RO2 ; -<676> C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; -<677> C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; -<678> C621O2 = C621O : 8.80E-13*RO2 ; -<679> C109OOH + hv = C109O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<680> C109OOH + hv = C89CO3 + HCHO + OH : J(J_MEK) ; -<681> C109OOH + OH = C109CO + OH : 5.47E-11 ; -<682> C109OH + hv = C89CO3 + HCHO + HO2 : J(J_MEK) ; -<683> C109OH + hv = C920O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -<684> C109OH + OH = C109CO + HO2 : 4.45E-11 ; -<685> C109CO + hv = C89CO3 + CO + HO2 : J(J_MGLYOX)+J(J_C3H7CHO_HCO) ; -<686> C109CO + OH = C89CO3 + CO : 5.47E-11 ; -<687> C920PAN + OH = C109OH + CO + NO2 : 5.56E-12 ; -<688> HOPINONIC + hv = C920O2 + HO2 : J(J_MEK) ; -<689> HOPINONIC + OH = C920O2 : 5.70E-12 ; -<690> C920CO3H + hv = C920O2 + OH : J(J_CH3OOH)+J(J_MEK) ; -<691> C920CO3H + OH = C920CO3 : 9.16E-12 ; -<692> C920OOH + hv = C920O + OH : J(J_CH3OOH)+J(J_MEK) ; -<693> C920OOH + OH = C920O2 : 2.36E-11 ; -<694> C921OOH + hv = C921O + OH : J(J_CH3OOH)+J(J_MEK) ; -<695> C921OOH + OH = C921O2 : 1.29E-11 ; -<696> C922OOH + hv = C922O + OH : J(J_CH3OOH)+J(J_MEK) ; -<697> C922OOH + OH = C922O2 : 1.51E-11 ; -<698> C621OOH + hv = C621O + OH : J(J_CH3OOH)+J(J_MEK) ; -<699> C621OOH + OH = C621O2 : 1.00E-10 ; -<700> APINOOB = APINBOO : KDEC*0.50 ; -<701> APINOOB = C96O2 + CO + OH : KDEC*0.50 ; -<702> APINBOO + SO2 = PINAL + SO3 : 7.00E-14 ; -<703> APINBOO + CO = PINAL : 1.20E-15 ; -<704> APINBOO + NO = NO2 + PINAL : 1.00E-14 ; -<705> APINBOO + NO2 = NO3 + PINAL : 1.00E-15 ; -<706> APINBOO = H2O2 + PINAL : 1.40E-17*H2O ; -<707> APINBOO = PINONIC : 2.00E-18*H2O ; -<708> CO23C3CHO + hv = CH3CO3 + CO + CO + HO2 : J(J_MGLYOX) ; -<709> CO23C3CHO + hv = CH3CO3 + HCOCO : J(J_BIACET) ; -<710> C33CO + hv = CO + CO + CO + HO2 + HO2 : J(J_C3H7CHO_HCO)*2. ; -<711> C33CO + OH = CO + CO + CO + HO2 : 5.77E-11 ; -<712> HCOCO2H + hv = CO + HO2 + HO2 : J(J_MGLYOX) ; -<713> OH + PHAN = CO + HCHO + NO2 : 1.12E-12 ; -<714> C89CO3 + NO = C89CO2 + NO2 : KAPNO ; -<715> C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; -<716> C89O2 + NO = C89NO3 : KRO2NO*0.104 ; -<717> C89O = C810O2 : 2.70E+14*EXP(-6643./TEMP) ; -<718> C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; -<719> C810O2 + NO = C810NO3 : KRO2NO*0.104 ; -<720> C810O = C514O2 + CH3COCH3 : 2.70E+14*EXP(-6643./TEMP) ; -<721> C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; -<722> C514O2 + NO = C514NO3 : KRO2NO*0.129 ; -<723> C514O = CO13C4CHO + HO2 : 1.80E-14*EXP(-260./TEMP)*O2 ; -<724> C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; -<725> C89CO3 + NO2 = C89PAN : KFPAN ; -<726> C89PAN = C89CO3 + NO2 : KBPAN ; -<727> C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; -<728> C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; -<729> C89CO3 = C89CO2 : 1.00E-11*RO2*0.7 ; -<730> C89CO3 = C89CO2H : 1.00E-11*RO2*0.3 ; -<731> C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; -<732> C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; -<733> C89O2 = C89O : 6.70E-15*RO2*0.7 ; -<734> C89O2 = C89OH : 6.70E-15*RO2*0.3 ; -<735> C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; -<736> C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; -<737> C810O2 = C810O : 6.70E-15*RO2*0.7 ; -<738> C810O2 = C810OH : 6.70E-15*RO2*0.3 ; -<739> C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; -<740> C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; -<741> C514O2 = C514O : 2.50E-13*RO2*0.6 ; -<742> C514O2 = C514OH : 2.50E-13*RO2*0.2 ; -<743> C514O2 = CO13C4CHO : 2.50E-13*RO2*0.2 ; -<744> C89PAN + OH = CH3COCH3 + CO + CO13C4CHO + NO2 : 2.52E-11 ; -<745> C89CO3H + hv = C89CO2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<746> C89CO3H + OH = C89CO3 : 3.00E-11 ; -<747> C89CO2H + hv = C89CO2 + HO2 : J(J_C3H7CHO_HCO) ; -<748> C89CO2H + OH = C89CO2 : 2.69E-11 ; -<749> C89NO3 + hv = C89O + NO2 : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -<750> C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56E-11 ; -<751> C89OOH + hv = C89O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<752> C89OOH + OH = C89O2 : 3.61E-11 ; -<753> C89OH + hv = C89O + HO2 : J(J_C3H7CHO_HCO) ; -<754> C89OH + OH = C89O : 2.86E-11 ; -<755> C810NO3 + hv = C810O + NO2 : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -<756> C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96E-11 ; -<757> C810OOH + hv = C810O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -<758> C810OOH + OH = C810O2 : 8.35E-11 ; -<759> C810OH + hv = C810O + HO2 : J(J_C3H7CHO_HCO) ; -<760> C810OH + OH = C810O : 8.00E-11 ; -<761> C514NO3 + hv = C514O + NO2 : J(J_IC3H7NO3)+J(J_C3H7CHO_HCO)*2. ; -<762> C514NO3 + OH = CO13C4CHO + NO2 : 4.33E-11 ; -<763> C514OOH + hv = C514O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO)*2. ; -<764> C514OOH + OH = CO13C4CHO + OH : 1.10E-10 ; -<765> C514OH + hv = C514O + HO2 : J(J_C3H7CHO_HCO)*2. ; -<766> C514OH + OH = CO13C4CHO + HO2 : 6.99E-11 ; -<767> C89CO2 = C89O2 : KDEC*0.20 ; -<768> C89CO2 = C811CO3 : KDEC*0.80 ; -<769> C811CO3 + NO = C811O2 + NO2 : KAPNO ; -<770> C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; -<771> C811O = C812O2 : KDEC ; -<772> C812O2 + NO = C812O + NO2 : KRO2NO ; -<773> C812O = C813O2 : KDEC ; -<774> C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; -<775> C813O2 + NO = C813NO3 : KRO2NO*0.104 ; -<776> C813O = C516O2 + CH3COCH3 : KDEC ; -<777> C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; -<778> C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; -<779> C811CO3 + HO2 = O3 + PINIC : KAPHO2*0.15 ; -<780> C811CO3 = C811O2 : 1.00E-11*RO2*0.7 ; -<781> C811CO3 = PINIC : 1.00E-11*RO2*0.3 ; -<782> C811CO3 + NO2 = C811PAN : KFPAN ; -<783> C811PAN = C811CO3 + NO2 : KBPAN ; -<784> C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; -<785> C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; -<786> C811O2 = C811O : 1.30E-12*RO2*0.6 ; -<787> C811O2 = C811OH : 1.30E-12*RO2*0.2 ; -<788> C811O2 = C721CHO : 1.30E-12*RO2*0.2 ; -<789> C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; -<790> C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; -<791> C812O2 = C812O : 9.20E-14*RO2*0.7 ; -<792> C812O2 = C812OH : 9.20E-14*RO2*0.3 ; -<793> C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; -<794> C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; -<795> C813O2 = C813O : 6.70E-15*RO2*0.7 ; -<796> C813O2 = C813OH : 6.70E-15*RO2*0.3 ; -<797> C813NO3 + hv = C813O + NO2 : J(J_TC4H9NO3)+J(J_MGLYOX) ; -<798> C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82E-12 ; -<799> C811CO3H + hv = C811O2 + OH : J(J_CH3OOH) ; -<800> C811CO3H + OH = C811CO3 : 1.04E-11 ; -<801> C811OOH + hv = C811O + OH : J(J_CH3OOH) ; -<802> C811OOH + OH = C721CHO + OH : 1.70E-11 ; -<803> C812OOH + hv = C812O + OH : J(J_CH3OOH) ; -<804> C812OOH + OH = C812O2 : 1.09E-11 ; -<805> C813OOH + hv = C813O + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -<806> C813OOH + OH = C813O2 : 1.86E-11 ; -<807> OH + PINIC = C811O2 : 7.29E-12 ; -<808> C811OH + OH = C721CHO + HO2 : 7.89E-12 ; -<809> C812OH + OH = C812O : 7.42E-12 ; -<810> C813OH + OH = C813O : 1.75E-11 ; -<811> C813OH + hv = C813O + HO2 : J(J_MGLYOX) ; -<812> C811PAN + OH = C721CHO + CO + NO2 : 6.77E-12 ; -<813> CO13C3CO2H + hv = HCOCH2CO3 + HO2 : J(J_MGLYOX)+J(J_C3H7CHO_HCO) ; -<814> CO13C3CO2H + OH = HCOCH2CO3 : 6.69E-11 ; -<815> C721CHO + hv = C721O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -<816> C721CHO + OH = C721CO3 : 2.63E-11 ; -<817> C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; -<818> C721CO3 + NO = C721O2 + NO2 : KAPNO ; -<819> C721O2 + NO = C721O + NO2 : KRO2NO ; -<820> C721O = C722O2 : KDEC ; -<821> C722O2 + NO = C722O + NO2 : KRO2NO ; -<822> C722O = C44O2 + CH3COCH3 : KDEC ; -<823> C44O2 + NO = C44O + NO2 : KRO2NO ; -<824> C44O = HCOCH2CHO + HO2 : KDEC ; -<825> C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; -<826> C721CO3 + NO2 = C721PAN : KFPAN ; -<827> C721PAN = C721CO3 + NO2 : KBPAN ; -<828> C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; -<829> C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; -<830> C721CO3 = C721O2 : 1.00E-11*RO2*0.7 ; -<831> C721CO3 = NORPINIC : 1.00E-11*RO2*0.3 ; -<832> C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; -<833> C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; -<834> C721O2 = C721O : 1.30E-12*RO2 ; -<835> C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; -<836> C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; -<837> C722O2 = C722O : 6.70E-15*RO2 ; -<838> C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; -<839> C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; -<840> C44O2 = C44O : 8.80E-13*RO2 ; -<841> C721PAN + OH = C721OOH + CO + NO2 : 2.96E-12 ; -<842> C721CO3H + hv = C721O2 + OH : J(J_CH3OOH) ; -<843> C721CO3H + OH = C721CO3 : 9.65E-12 ; -<844> NORPINIC + OH = C721O2 : 6.57E-12 ; -<845> C721OOH + hv = C721O + OH : J(J_CH3OOH) ; -<846> C721OOH + OH = C721O2 : 1.27E-11 ; -<847> C722OOH + hv = C722O + OH : J(J_CH3OOH) ; -<848> C722OOH + OH = C722O2 : 3.31E-11 ; -<849> C44OOH + hv = C44O + OH : J(J_CH3OOH) ; -<850> C44OOH + OH = C44O2 : 7.46E-11 ; -<851> C811O2 + NO = C811NO3 : KRO2NO*0.138 ; -<852> C811NO3 + hv = C811O + NO2 : J(J_NC3H7NO3) ; -<853> C811NO3 + OH = C721CHO + NO2 : 3.29E-12 ; -<854> C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; -<855> C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; -<856> C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; -<857> C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; -<858> C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; -<859> CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; -<860> H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; -<861> H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; -<862> HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; -<863> HCOCO3 + HO2 = CO + HO2 + OH : KAPHO2*0.44 ; -<864> HO2 + HOCH2CO3 = HCHO + HO2 + OH : KAPHO2*0.44 ; -<865> C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; -<866> C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; -<867> CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; -<868> CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; -<869> CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; -<870> CO2H3CO3 + HO2 = HO2 + MGLYOX + OH : KAPHO2*0.44 ; -<871> H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; -<872> HO2 + NC61CO3 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; -<873> C516O2 + NO = C516O + NO2 : KRO2NO ; -<874> C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; -<875> C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; -<876> C516O2 = C516O : 8.8E-13*RO2 ; -<877> C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; -<878> C516OOH + hv = C516O + OH : J(J_CH3OOH)+J(J_MEK) ; -<879> C516OOH + OH = C516O2 + OH : 3.38E-11 ; -<880> HCOCO = CO + CO + HO2 : 7.00E11*EXP(-3160./TEMP)+5.00E-12*O2 ; -<881> HCOCO = HCOCO3 : 5.00E-12*O2*3.2*EXP(-550./TEMP) ; -<882> HCOCO = CO + OH : 5.00E-12*O2*3.2*(1.-EXP(-550./TEMP)) ; -<883> HMVKANO3 + hv = HMVKAO + NO2 : J(J_NOA)*0.91 ; -// End of Subset. 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-res_file_name = ambient_contrained_ex_output1 -#1.728e5 -total_model_time = 1.728e5 -update_step = 3.6e2 -recording_time_step = 3.6e3 -lat = 1.35 -lon = 256.18 -DayOfYear = 151 -# 1am GMT is 9am Singapore time (-8 hours from GMT) -daytime_start = 3.6e3 -light_status = 1 -p_init = 101300 -C0 = 27., 14., 4., 0.039, 150., 2000. -Comp0 = NO2, NO, O3, APINENE, CO, CH4 -cont_infl = cont_infl.xlsx -# zero to turn surface losses off -wall_on = 0 -number_size_bins = 2 -size_structure = 0 -lower_part_size = 0. -upper_part_size = 5.e-2 -space_mode = log -coag_on = 1 -pconc = 1e1, 1e0 -pconct = 3.6e2 -pcont = 1 -# -1 to turn off particle deposition to surfaces -McMurry_flag = -1 -dil_fac = 2.78e-5 -obs_file = ambient_constrained_ex_obs.xlsx -tracked_comp = O3, NO3 -pars_skip = 1 -spin_up = 1 \ No newline at end of file diff --git a/PyCHAM/input/ambient_constrained_ex/xml.XML b/PyCHAM/input/ambient_constrained_ex/xml.XML deleted file mode 100644 index f0442a76..00000000 --- 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- - -CC(=O)CC([O])C(=O)C(=O)C - - -OCC(C(=O)C)C(=O)O - - -OCC(C(=O)C)C(=O)OO - - -OCC(C(=O)C)C(=O)OO[N+](=O)[O-] - - -OCC(OO)(C=O)C(=O)C - - -OCC([O])(C=O)C(=O)C - - -OCC(O)(C=O)C(=O)C - - -[O-][N+](=O)OCC(C)(O[O])C(CCO)C=O - - -OCCC(C=O)C(=O)C - - -[O-][O+]=C(C)C(CCO)C=O - - -OCCC(C=O)C(C)(CO)O[O] - - -OCCC(C(=C)C)C(=O)O - - -OCCC(C(=C)C)C(=O)OO - - -OCCC(O[O])C(=C)C - - -[O-][N+](=O)OOC(=O)C(CCO)C(=C)C - - -OCCC(C(=O)C)C(O[O])C=O - - -OOCC(CCC(=O)O)C(=O)C - - -OC(=O)CCC(CO[N+](=O)[O-])C(=O)C - - -[O]CC(CCC(=O)O)C(=O)C - - -O=CC(CCC(=O)O)C(=O)C - - -OCC(CCC(=O)O)C(=O)C - - -O=CC(=O)CC(=O)C(C)(ON(=O)=O)C(=O)O[O] - - -OCC(CC(=O)C(=O)O)C(C)(C)OO - - -OCC(CC(=O)C(=O)O)C(C)(C)ON(=O)=O - - -OCC(CC(=O)C(=O)O)C(C)(C)[O] - - -OCC(CC(=O)C(=O)O)C(C)(C)O - - -O=CCC(C(=O)O)C(C)(C)OO - - -O=CCC(C(=O)O)C(C)(C)[O] - - -OCC(=O)C(=O)CC=O - - -[O-][N+](=O)OCC(C)(OO)C(CCO)C=O - - -[O-][N+](=O)OCC(C)([O])C(CCO)C=O - - -[O-][N+](=O)OCC(C)(O)C(CCO)C=O - - -OCCC(C(=O)C)C(=O)O[O] - - -OCCC(O[O])(C=O)C(=O)C - - -OCCC(C=O)C(C)(CO)OO - - -OCCC(C=O)C(C)(CO)O[N+](=O)[O-] - - -OCCC(C=O)C(C)([O])CO - - -OCCC(C=O)C(C)(O)CO - - -OCCC(OO)C(=C)C - - -[O-][N+](=O)OC(CCO)C(=C)C - - -CC(=C)C([O])CCO - - -CC(=C)C(=O)CCO - - -CC(=C)C(O)CCO - - -OCCC(C(=O)C)C(OO)C=O - - -CC(=O)C(CCO)C([O])C=O - - -OCCC(C(=O)C)C(=O)C=O - - -CC(=O)C(CCO)C(O)C=O - - -OCC(CC(O[O])C(=O)O)C(=O)C - - -O=CC(=O)CC(=O)C(C)(ON(=O)=O)C(=O)OO - - -O=CC(=O)CC(=O)C(C)(ON(=O)=O)C(=O)OON(=O)=O - - -O=CCC(=O)C(=O)O - - -OCC(O[O])CC(=O)C(=O)O - - -O=CCC(O[O])C(=O)O - - -[O]OC(=O)CC(=O)C(=O)CO - - -[O]OCC(=O)C(=O)CO - - -OCCC(C(=O)C)C(=O)O - - -OCCC(C(=O)C)C(=O)OO - - -OCCC(O[O])C(=O)C - - -[O-][N+](=O)OOC(=O)C(CCO)C(=O)C - - -OCCC(OO)(C=O)C(=O)C - - -OCCC([O])(C=O)C(=O)C - - -OCCC(O)(C=O)C(=O)C - - -OCCC(=O)C(C)(CO)O[O] - - -OCC(CC(OO)C(=O)O)C(=O)C - - -OCC(CC([O])C(=O)O)C(=O)C - - -OCC(CC(=O)C(=O)O)C(=O)C - - -OCC(CC(O)C(=O)O)C(=O)C - - -OCC(OO)CC(=O)C(=O)O - - -OCC([O])CC(=O)C(=O)O - - -O=CCC(OO)C(=O)O - - -O=CCC([O])C(=O)O - - -OOC(=O)CC(=O)C(=O)CO - - -OCC(=O)C(=O)CC(=O)OON(=O)=O - - -OOCC(=O)C(=O)CO - - -[O]CC(=O)C(=O)CO - - -OCCC(OO)C(=O)C - - -CC(=O)C([O])CCO - - -OCCC(=O)C(C)(CO)OO - - -OCCC(=O)C(C)([O])CO - - -OCCC(=O)C(C)(O)CO - - - \ No newline at end of file diff --git a/PyCHAM/input/aqu-phase_ex/ex_model_var_inc_aq.txt b/PyCHAM/input/aqu-phase_ex/ex_model_var_inc_aq.txt index 027f15ac..27642233 100644 --- a/PyCHAM/input/aqu-phase_ex/ex_model_var_inc_aq.txt +++ b/PyCHAM/input/aqu-phase_ex/ex_model_var_inc_aq.txt @@ -1,34 +1,34 @@ -res_file_name = example_run_output_inc_aq2 -total_model_time = 3600. -update_step = 60. -recording_time_step = 60. -number_size_bins = 2 -lower_part_size = 0. -upper_part_size = 5.e-1 -space_mode = log -mass_trans_coeff = 1.e-3 -eff_abs_wall_massC = 1.e0 -temperature = 294.15 -tempt = 0. -p_init = 9.8e4 -rh = 0.65 -ChamSA = 109.85 -coag_on = 1 -inflectDp = 2.e-7 -Grad_pre_inflect = 0. -Grad_post_inflect = -7.e-5 -Rate_at_inflect = 4.e-5 -McMurry_flag = 0 -C0 = 30., 30., 0. -Comp0 = APINENE, O3, MGLYOX -act_comp = MGLYOX -act_user = 1.e-10 -pconct = 0. -pconc = 1.e4 -seed_name = AMM_SUL -mean_rad = 1.e-1 -core_diss = 3. -vol_Comp = AMM_SUL, C3H7N2O, C6H8N2 -volP = 0., 1.e-10, 1.e-6 -umansysprop_update = 0 -chem_scheme_markers = %, RO2, +, , , ;, +, ;, $, %, :, ;, +res_file_name = Example_Run_Output_inc_aq2 +total_model_time = 3600. +update_step = 60. +recording_time_step = 60. +number_size_bins = 8 +lower_part_size = 0. +upper_part_size = 5.e-1 +space_mode = log +mass_trans_coeff = 1.e-3 +eff_abs_wall_massC = 1.e0 +temperature = 294.15 +tempt = 0. +p_init = 9.8e4 +rh = 0.65 +ChamSA = 109.85 +coag_on = 1 +inflectDp = 2.e-7 +Grad_pre_inflect = 0. +Grad_post_inflect = -7.e-5 +Rate_at_inflect = 4.e-5 +McMurry_flag = 0 +C0 = 30., 30., 0. +Comp0 = APINENE, O3, MGLYOX +act_comp = MGLYOX +act_user = 1.e-10 +pconct = 0. +pconc = 1.e4 +seed_name = AMM_SUL +mean_rad = 1.e-1 +core_diss = 3. +vol_Comp = AMM_SUL, C3H7N2O, C6H8N2 +volP = 0., 1.e-10, 1.e-6 +umansysprop_update = 0 +chem_scheme_markers = %, RO2, +, , , ;, +, ;, $, %, :, ; diff --git a/PyCHAM/input/aqu-phase_ex/example_xml.xml b/PyCHAM/input/aqu-phase_ex/example_xml.xml index 3ee0dbd8..0883419c 100644 --- a/PyCHAM/input/aqu-phase_ex/example_xml.xml +++ b/PyCHAM/input/aqu-phase_ex/example_xml.xml @@ -28,9 +28,6 @@ CCCO - -Cl - CCC=O @@ -4065,6 +4062,7 @@ [O-][O+]=CCl + OOCC(O)Cl @@ -7383,9 +7381,7 @@ CCCCOC(O)C(=O)C - -Br - + [O]OC(=O)CBr diff --git a/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.dat b/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.dat deleted file mode 100755 index 8c166320..00000000 --- a/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.dat +++ /dev/null @@ -1,7826 +0,0 @@ -#INLINE F90_GLOBAL - REAL(dp)::M, N2, O2, RO2, H2O -#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR - -DUMMY = IGNORE ; -OH = IGNORE ; -HO2 = IGNORE ; -NO = IGNORE ; -NO2 = IGNORE ; -BZo_RO2_O7 = IGNORE ; -BZo_RO2_O9 = IGNORE ; -BZo_RO2_O11 = IGNORE ; -BZeo_RO2_O6 = IGNORE ; -BZeo_RO2_O8 = IGNORE ; -BZeo_RO2_O10 = IGNORE ; -C5_RO2_O6 = IGNORE ; -C5_RO2_O7 = IGNORE ; -C5_RO2_O8 = IGNORE ; -C5_RO2_O9 = IGNORE ; -C5_RO2_O10 = IGNORE ; -BZBIPERO2 = IGNORE ; -BZEMUCCO3 = IGNORE ; -BZEMUCO2 = IGNORE ; -C5DIALO2 = IGNORE ; -NPHENO2 = IGNORE ; -PHENO2 = IGNORE ; -MALDIALCO3 = IGNORE ; -EPXDLCO3 = IGNORE ; -C3DIALO2 = IGNORE ; -MALDIALO2 = IGNORE ; -C6H5O2 = IGNORE ; -NBZFUO2 = IGNORE ; -BZFUO2 = IGNORE ; -HCOCOHCO3 = IGNORE ; -CATEC1O2 = IGNORE ; -HCOCO3 = IGNORE ; -HCOCH2O2 = IGNORE ; -NPHEN1O2 = IGNORE ; -NNCATECO2 = IGNORE ; -NCATECO2 = IGNORE ; -NBZQO2 = IGNORE ; -PBZQO2 = IGNORE ; -MALANHYO2 = IGNORE ; -NDNPHENO2 = IGNORE ; -DNPHENO2 = IGNORE ; -HOCH2CO3 = IGNORE ; -C5CO2OHCO3 = IGNORE ; -C4CO2DBCO3 = IGNORE ; -BZo_O5_NO3 = IGNORE ; -BZo_O7_NO3 = IGNORE ; -BZo_O9_NO3 = IGNORE ; -BZeo_O4_NO3 = IGNORE ; -BZeo_O6_NO3 = IGNORE ; -BZeo_O8_NO3 = IGNORE ; -C5e_O4_NO3 = IGNORE ; -C5_O5_NO3 = IGNORE ; -C5e_O6_NO3 = IGNORE ; -C5_O7_NO3 = IGNORE ; -C5e_O8_NO3 = IGNORE ; -BZo_O5_OOH = IGNORE ; -BZo_O7_OOH = IGNORE ; -BZo_O9_OOH = IGNORE ; -BZeo_O4_OOH = IGNORE ; -BZeo_O6_OOH = IGNORE ; -BZeo_O8_OOH = IGNORE ; -C5e_O4_OOH = IGNORE ; -C5_O5_OOH = IGNORE ; -C5e_O6_OOH = IGNORE ; -C5_O7_OOH = IGNORE ; -C5e_O8_OOH = IGNORE ; -BZo_RO_O6 = IGNORE ; -BZo_RO_O8 = IGNORE ; -BZo_RO_O10 = IGNORE ; -BZeo_RO_O5 = IGNORE ; -BZeo_RO_O7 = IGNORE ; -BZeo_RO_O9 = IGNORE ; -BZo_O5_O = IGNORE ; -BZo_O7_O = IGNORE ; -BZo_O9_O = IGNORE ; -BZeo_O4_O = IGNORE ; -BZeo_O6_O = IGNORE ; -BZeo_O8_O = IGNORE ; -C5e_O4_O = IGNORE ; -C5_O5_O = IGNORE ; -C5e_O6_O = IGNORE ; -C5_O7_O = IGNORE ; -C5e_O8_O = IGNORE ; -BZo_O4_2OH = IGNORE ; -BZo_O6_2OH = IGNORE ; -BZo_O8_2OH = IGNORE ; -BZeo_O3_2OH = IGNORE ; -BZeo_O5_2OH = IGNORE ; -BZeo_O7_2OH = IGNORE ; -C5e_O3_2OH = IGNORE ; -C5_O4_2OH = IGNORE ; -C5e_O5_2OH = IGNORE ; -C5_O6_2OH = IGNORE ; -C5e_O7_2OH = IGNORE ; -BZoO6_BZoO6 = IGNORE ; -BZoO6_BZoO8 = IGNORE ; -BZoO6_BZoO10 = IGNORE ; -BZoO6_BZeoO5 = IGNORE ; -BZoO6_BZeoO7 = IGNORE ; -BZoO6_BZeoO9 = IGNORE ; -BZoO6_C5eO5 = IGNORE ; -BZoO6_C5O6 = IGNORE ; -BZoO6_C5eO7 = IGNORE ; -BZoO6_C5O8 = IGNORE ; -BZoO6_C5eO9 = IGNORE ; -BZoO6_BZBI = IGNORE ; -BZoO6_BZMUa = IGNORE ; -BZoO6_BZMUb = IGNORE ; -BZoO6_C5DI = IGNORE ; -BZoO6_NPHa = IGNORE ; -BZoO6_PHEN = IGNORE ; -BZoO6_MALa = IGNORE ; -BZoO6_EPX = IGNORE ; -BZoO6_C3DI = IGNORE ; -BZoO6_MALb = IGNORE ; -BZoO6_C6a = IGNORE ; -BZoO6_NBZa = IGNORE ; -BZoO6_BZFU = IGNORE ; -BZoO6_C3a = IGNORE ; -BZoO6_CATE = IGNORE ; -BZoO6_C2a = IGNORE ; -BZoO6_C2b = IGNORE ; -BZoO6_NPHb = IGNORE ; -BZoO6_NNC = IGNORE ; -BZoO6_NCAT = IGNORE ; -BZoO6_NBZb = IGNORE ; -BZoO6_PBZ = IGNORE ; -BZoO6_MALc = IGNORE ; -BZoO6_NDN = IGNORE ; -BZoO6_DNP = IGNORE ; -BZoO6_C2c = IGNORE ; -BZoO6_C5a = IGNORE ; -BZoO6_C4a = IGNORE ; -BZoO8_BZoO8 = IGNORE ; -BZoO8_BZoO10 = IGNORE ; -BZoO8_BZeoO5 = IGNORE ; -BZoO8_BZeoO7 = IGNORE ; -BZoO8_BZeoO9 = IGNORE ; -BZoO8_C5eO5 = IGNORE ; -BZoO8_C5O6 = IGNORE ; -BZoO8_C5eO7 = IGNORE ; -BZoO8_C5O8 = IGNORE ; -BZoO8_C5eO9 = IGNORE ; -BZoO8_BZBI = IGNORE ; -BZoO8_BZMUa = IGNORE ; -BZoO8_BZMUb = IGNORE ; -BZoO8_C5DI = IGNORE ; -BZoO8_NPHa = IGNORE ; -BZoO8_PHEN = IGNORE ; -BZoO8_MALa = IGNORE ; -BZoO8_EPX = IGNORE ; -BZoO8_C3DI = IGNORE ; -BZoO8_MALb = IGNORE ; -BZoO8_C6a = IGNORE ; -BZoO8_NBZa = IGNORE ; -BZoO8_BZFU = IGNORE ; -BZoO8_C3a = IGNORE ; -BZoO8_CATE = IGNORE ; -BZoO8_C2a = IGNORE ; -BZoO8_C2b = IGNORE ; -BZoO8_NPHb = IGNORE ; -BZoO8_NNC = IGNORE ; -BZoO8_NCAT = IGNORE ; -BZoO8_NBZb = IGNORE ; -BZoO8_PBZ = IGNORE ; -BZoO8_MALc = IGNORE ; -BZoO8_NDN = IGNORE ; -BZoO8_DNP = IGNORE ; -BZoO8_C2c = IGNORE ; -BZoO8_C5a = IGNORE ; -BZoO8_C4a = IGNORE ; -BZoO10_BZoO10 = IGNORE ; -BZoO10_BZeoO5 = IGNORE ; -BZoO10_BZeoO7 = IGNORE ; -BZoO10_BZeoO9 = IGNORE ; -BZoO10_C5eO5 = IGNORE ; -BZoO10_C5O6 = IGNORE ; -BZoO10_C5eO7 = IGNORE ; -BZoO10_C5O8 = IGNORE ; -BZoO10_C5eO9 = IGNORE ; -BZoO10_BZBI = IGNORE ; -BZoO10_BZMUa = IGNORE ; -BZoO10_BZMUb = IGNORE ; -BZoO10_C5DI = IGNORE ; -BZoO10_NPHa = IGNORE ; -BZoO10_PHEN = IGNORE ; -BZoO10_MALa = IGNORE ; -BZoO10_EPX = IGNORE ; -BZoO10_C3DI = IGNORE ; -BZoO10_MALb = IGNORE ; -BZoO10_C6a = IGNORE ; -BZoO10_NBZa = IGNORE ; -BZoO10_BZFU = IGNORE ; -BZoO10_C3a = IGNORE ; -BZoO10_CATE = IGNORE ; -BZoO10_C2a = IGNORE ; -BZoO10_C2b = IGNORE ; -BZoO10_NPHb = IGNORE ; -BZoO10_NNC = IGNORE ; -BZoO10_NCAT = IGNORE ; -BZoO10_NBZb = IGNORE ; -BZoO10_PBZ = IGNORE ; -BZoO10_MALc = IGNORE ; -BZoO10_NDN = IGNORE ; -BZoO10_DNP = IGNORE ; -BZoO10_C2c = IGNORE ; -BZoO10_C5a = IGNORE ; -BZoO10_C4a = IGNORE ; -BZeoO5_BZeoO5 = IGNORE ; -BZeoO5_BZeoO7 = IGNORE ; -BZeoO5_BZeoO9 = IGNORE ; -BZeoO5_C5eO5 = IGNORE ; -BZeoO5_C5O6 = IGNORE ; -BZeoO5_C5eO7 = IGNORE ; -BZeoO5_C5O8 = IGNORE ; -BZeoO5_C5eO9 = IGNORE ; -BZeoO5_BZBI = IGNORE ; -BZeoO5_BZMUa = IGNORE ; -BZeoO5_BZMUb = IGNORE ; -BZeoO5_C5DI = IGNORE ; -BZeoO5_NPHa = IGNORE ; -BZeoO5_PHEN = IGNORE ; -BZeoO5_MALa = IGNORE ; -BZeoO5_EPX = IGNORE ; -BZeoO5_C3DI = IGNORE ; -BZeoO5_MALb = IGNORE ; -BZeoO5_C6a = IGNORE ; -BZeoO5_NBZa = IGNORE ; -BZeoO5_BZFU = IGNORE ; -BZeoO5_C3a = IGNORE ; -BZeoO5_CATE = IGNORE ; -BZeoO5_C2a = IGNORE ; -BZeoO5_C2b = IGNORE ; -BZeoO5_NPHb = IGNORE ; -BZeoO5_NNC = IGNORE ; -BZeoO5_NCAT = IGNORE ; -BZeoO5_NBZb = IGNORE ; -BZeoO5_PBZ = IGNORE ; -BZeoO5_MALc = IGNORE ; -BZeoO5_NDN = IGNORE ; -BZeoO5_DNP = IGNORE ; -BZeoO5_C2c = IGNORE ; -BZeoO5_C5a = IGNORE ; -BZeoO5_C4a = IGNORE ; -BZeoO7_BZeoO7 = IGNORE ; -BZeoO7_BZeoO9 = IGNORE ; -BZeoO7_C5eO5 = IGNORE ; -BZeoO7_C5O6 = IGNORE ; -BZeoO7_C5eO7 = IGNORE ; -BZeoO7_C5O8 = IGNORE ; -BZeoO7_C5eO9 = IGNORE ; -BZeoO7_BZBI = IGNORE ; -BZeoO7_BZMUa = IGNORE ; -BZeoO7_BZMUb = IGNORE ; -BZeoO7_C5DI = IGNORE ; -BZeoO7_NPHa = IGNORE ; -BZeoO7_PHEN = IGNORE ; -BZeoO7_MALa = IGNORE ; -BZeoO7_EPX = IGNORE ; -BZeoO7_C3DI = IGNORE ; -BZeoO7_MALb = IGNORE ; -BZeoO7_C6a = IGNORE ; -BZeoO7_NBZa = IGNORE ; -BZeoO7_BZFU = IGNORE ; -BZeoO7_C3a = IGNORE ; -BZeoO7_CATE = IGNORE ; -BZeoO7_C2a = IGNORE ; -BZeoO7_C2b = IGNORE ; -BZeoO7_NPHb = IGNORE ; -BZeoO7_NNC = IGNORE ; -BZeoO7_NCAT = IGNORE ; -BZeoO7_NBZb = IGNORE ; -BZeoO7_PBZ = IGNORE ; -BZeoO7_MALc = IGNORE ; -BZeoO7_NDN = IGNORE ; -BZeoO7_DNP = IGNORE ; -BZeoO7_C2c = IGNORE ; -BZeoO7_C5a = IGNORE ; -BZeoO7_C4a = IGNORE ; -BZeoO9_BZeoO9 = IGNORE ; -BZeoO9_C5eO5 = IGNORE ; -BZeoO9_C5O6 = IGNORE ; -BZeoO9_C5eO7 = IGNORE ; -BZeoO9_C5O8 = IGNORE ; -BZeoO9_C5eO9 = IGNORE ; -BZeoO9_BZBI = IGNORE ; -BZeoO9_BZMUa = IGNORE ; -BZeoO9_BZMUb = IGNORE ; -BZeoO9_C5DI = IGNORE ; -BZeoO9_NPHa = IGNORE ; -BZeoO9_PHEN = IGNORE ; -BZeoO9_MALa = IGNORE ; -BZeoO9_EPX = IGNORE ; -BZeoO9_C3DI = IGNORE ; -BZeoO9_MALb = IGNORE ; -BZeoO9_C6a = IGNORE ; -BZeoO9_NBZa = IGNORE ; -BZeoO9_BZFU = IGNORE ; -BZeoO9_C3a = IGNORE ; -BZeoO9_CATE = IGNORE ; -BZeoO9_C2a = IGNORE ; -BZeoO9_C2b = IGNORE ; -BZeoO9_NPHb = IGNORE ; -BZeoO9_NNC = IGNORE ; -BZeoO9_NCAT = IGNORE ; -BZeoO9_NBZb = IGNORE ; -BZeoO9_PBZ = IGNORE ; -BZeoO9_MALc = IGNORE ; -BZeoO9_NDN = IGNORE ; -BZeoO9_DNP = IGNORE ; -BZeoO9_C2c = IGNORE ; -BZeoO9_C5a = IGNORE ; -BZeoO9_C4a = IGNORE ; -C5eO5_C5eO5 = IGNORE ; -C5eO5_C5O6 = IGNORE ; -C5eO5_C5eO7 = IGNORE ; -C5eO5_C5O8 = IGNORE ; -C5eO5_C5eO9 = IGNORE ; -C5eO5_BZBI = IGNORE ; -C5eO5_BZMUa = IGNORE ; -C5eO5_BZMUb = IGNORE ; -C5eO5_C5DI = IGNORE ; -C5eO5_NPHa = IGNORE ; -C5eO5_PHEN = IGNORE ; -C5eO5_MALa = IGNORE ; -C5eO5_EPX = IGNORE ; -C5eO5_C3DI = IGNORE ; -C5eO5_MALb = IGNORE ; -C5eO5_C6a = IGNORE ; -C5eO5_NBZa = IGNORE ; -C5eO5_BZFU = IGNORE ; -C5eO5_C3a = IGNORE ; -C5eO5_CATE = IGNORE ; -C5eO5_C2a = IGNORE ; -C5eO5_C2b = IGNORE ; -C5eO5_NPHb = IGNORE ; -C5eO5_NNC = IGNORE ; -C5eO5_NCAT = IGNORE ; -C5eO5_NBZb = IGNORE ; -C5eO5_PBZ = IGNORE ; -C5eO5_MALc = IGNORE ; -C5eO5_NDN = IGNORE ; -C5eO5_DNP = IGNORE ; -C5eO5_C2c = IGNORE ; -C5eO5_C5a = IGNORE ; -C5eO5_C4a = IGNORE ; -C5O6_C5O6 = IGNORE ; -C5O6_C5eO7 = IGNORE ; -C5O6_C5O8 = IGNORE ; -C5O6_C5eO9 = IGNORE ; -C5O6_BZBI = IGNORE ; -C5O6_BZMUa = IGNORE ; -C5O6_BZMUb = IGNORE ; -C5O6_C5DI = IGNORE ; -C5O6_NPHa = IGNORE ; -C5O6_PHEN = IGNORE ; -C5O6_MALa = IGNORE ; -C5O6_EPX = IGNORE ; -C5O6_C3DI = IGNORE ; -C5O6_MALb = IGNORE ; -C5O6_C6a = IGNORE ; -C5O6_NBZa = IGNORE ; -C5O6_BZFU = IGNORE ; -C5O6_C3a = IGNORE ; -C5O6_CATE = IGNORE ; -C5O6_C2a = IGNORE ; -C5O6_C2b = IGNORE ; -C5O6_NPHb = IGNORE ; -C5O6_NNC = IGNORE ; -C5O6_NCAT = IGNORE ; -C5O6_NBZb = IGNORE ; -C5O6_PBZ = IGNORE ; -C5O6_MALc = IGNORE ; -C5O6_NDN = IGNORE ; -C5O6_DNP = IGNORE ; -C5O6_C2c = IGNORE ; -C5O6_C5a = IGNORE ; -C5O6_C4a = IGNORE ; -C5eO7_C5eO7 = IGNORE ; -C5eO7_C5O8 = IGNORE ; -C5eO7_C5eO9 = IGNORE ; -C5eO7_BZBI = IGNORE ; -C5eO7_BZMUa = IGNORE ; -C5eO7_BZMUb = IGNORE ; -C5eO7_C5DI = IGNORE ; -C5eO7_NPHa = IGNORE ; -C5eO7_PHEN = IGNORE ; -C5eO7_MALa = IGNORE ; -C5eO7_EPX = IGNORE ; -C5eO7_C3DI = IGNORE ; -C5eO7_MALb = IGNORE ; -C5eO7_C6a = IGNORE ; -C5eO7_NBZa = IGNORE ; -C5eO7_BZFU = IGNORE ; -C5eO7_C3a = IGNORE ; -C5eO7_CATE = IGNORE ; -C5eO7_C2a = IGNORE ; -C5eO7_C2b = IGNORE ; -C5eO7_NPHb = IGNORE ; -C5eO7_NNC = IGNORE ; -C5eO7_NCAT = IGNORE ; -C5eO7_NBZb = IGNORE ; -C5eO7_PBZ = IGNORE ; -C5eO7_MALc = IGNORE ; -C5eO7_NDN = IGNORE ; -C5eO7_DNP = IGNORE ; -C5eO7_C2c = IGNORE ; -C5eO7_C5a = IGNORE ; -C5eO7_C4a = IGNORE ; -C5O8_C5O8 = IGNORE ; -C5O8_C5eO9 = IGNORE ; -C5O8_BZBI = IGNORE ; -C5O8_BZMUa = IGNORE ; -C5O8_BZMUb = IGNORE ; -C5O8_C5DI = IGNORE ; -C5O8_NPHa = IGNORE ; -C5O8_PHEN = IGNORE ; -C5O8_MALa = IGNORE ; -C5O8_EPX = IGNORE ; -C5O8_C3DI = IGNORE ; -C5O8_MALb = IGNORE ; -C5O8_C6a = IGNORE ; -C5O8_NBZa = IGNORE ; -C5O8_BZFU = IGNORE ; -C5O8_C3a = IGNORE ; -C5O8_CATE = IGNORE ; -C5O8_C2a = IGNORE ; -C5O8_C2b = IGNORE ; -C5O8_NPHb = IGNORE ; -C5O8_NNC = IGNORE ; -C5O8_NCAT = IGNORE ; -C5O8_NBZb = IGNORE ; -C5O8_PBZ = IGNORE ; -C5O8_MALc = IGNORE ; -C5O8_NDN = IGNORE ; -C5O8_DNP = IGNORE ; -C5O8_C2c = IGNORE ; -C5O8_C5a = IGNORE ; -C5O8_C4a = IGNORE ; -C5eO9_C5eO9 = IGNORE ; -C5eO9_BZBI = IGNORE ; -C5eO9_BZMUa = IGNORE ; -C5eO9_BZMUb = IGNORE ; -C5eO9_C5DI = IGNORE ; -C5eO9_NPHa = IGNORE ; -C5eO9_PHEN = IGNORE ; -C5eO9_MALa = IGNORE ; -C5eO9_EPX = IGNORE ; -C5eO9_C3DI = IGNORE ; -C5eO9_MALb = IGNORE ; -C5eO9_C6a = IGNORE ; -C5eO9_NBZa = IGNORE ; -C5eO9_BZFU = IGNORE ; -C5eO9_C3a = IGNORE ; -C5eO9_CATE = IGNORE ; -C5eO9_C2a = IGNORE ; -C5eO9_C2b = IGNORE ; -C5eO9_NPHb = IGNORE ; -C5eO9_NNC = IGNORE ; -C5eO9_NCAT = IGNORE ; -C5eO9_NBZb = IGNORE ; -C5eO9_PBZ = IGNORE ; -C5eO9_MALc = IGNORE ; -C5eO9_NDN = IGNORE ; -C5eO9_DNP = IGNORE ; -C5eO9_C2c = IGNORE ; -C5eO9_C5a = IGNORE ; -C5eO9_C4a = IGNORE ; -BZBI_BZBI = IGNORE ; -BZBI_BZMUa = IGNORE ; -BZBI_BZMUb = IGNORE ; -BZBI_C5DI = IGNORE ; -BZBI_NPHa = IGNORE ; -BZBI_PHEN = IGNORE ; -BZBI_MALa = IGNORE ; -BZBI_EPX = IGNORE ; -BZBI_C3DI = IGNORE ; -BZBI_MALb = IGNORE ; -BZBI_C6a = IGNORE ; -BZBI_NBZa = IGNORE ; -BZBI_BZFU = IGNORE ; -BZBI_C3a = IGNORE ; -BZBI_CATE = IGNORE ; -BZBI_C2a = IGNORE ; -BZBI_C2b = IGNORE ; -BZBI_NPHb = IGNORE ; -BZBI_NNC = IGNORE ; -BZBI_NCAT = IGNORE ; -BZBI_NBZb = IGNORE ; -BZBI_PBZ = IGNORE ; -BZBI_MALc = IGNORE ; -BZBI_NDN = IGNORE ; -BZBI_DNP = IGNORE ; -BZBI_C2c = IGNORE ; -BZBI_C5a = IGNORE ; -BZBI_C4a = IGNORE ; -BZMUa_BZMUa = IGNORE ; -BZMUa_BZMUb = IGNORE ; -BZMUa_C5DI = IGNORE ; -BZMUa_NPHa = IGNORE ; -BZMUa_PHEN = IGNORE ; -BZMUa_MALa = IGNORE ; -BZMUa_EPX = IGNORE ; -BZMUa_C3DI = IGNORE ; -BZMUa_MALb = IGNORE ; -BZMUa_C6a = IGNORE ; -BZMUa_NBZa = IGNORE ; -BZMUa_BZFU = IGNORE ; -BZMUa_C3a = IGNORE ; -BZMUa_CATE = IGNORE ; -BZMUa_C2a = IGNORE ; -BZMUa_C2b = IGNORE ; -BZMUa_NPHb = IGNORE ; -BZMUa_NNC = IGNORE ; -BZMUa_NCAT = IGNORE ; -BZMUa_NBZb = IGNORE ; -BZMUa_PBZ = IGNORE ; -BZMUa_MALc = IGNORE ; -BZMUa_NDN = IGNORE ; -BZMUa_DNP = IGNORE ; -BZMUa_C2c = IGNORE ; -BZMUa_C5a = IGNORE ; -BZMUa_C4a = IGNORE ; -BZMUb_BZMUb = IGNORE ; -BZMUb_C5DI = IGNORE ; -BZMUb_NPHa = IGNORE ; -BZMUb_PHEN = IGNORE ; -BZMUb_MALa = IGNORE ; -BZMUb_EPX = IGNORE ; -BZMUb_C3DI = IGNORE ; -BZMUb_MALb = IGNORE ; -BZMUb_C6a = IGNORE ; -BZMUb_NBZa = IGNORE ; -BZMUb_BZFU = IGNORE ; -BZMUb_C3a = IGNORE ; -BZMUb_CATE = IGNORE ; -BZMUb_C2a = IGNORE ; -BZMUb_C2b = IGNORE ; -BZMUb_NPHb = IGNORE ; -BZMUb_NNC = IGNORE ; -BZMUb_NCAT = IGNORE ; -BZMUb_NBZb = IGNORE ; -BZMUb_PBZ = IGNORE ; -BZMUb_MALc = IGNORE ; -BZMUb_NDN = IGNORE ; -BZMUb_DNP = IGNORE ; -BZMUb_C2c = IGNORE ; -BZMUb_C5a = IGNORE ; -BZMUb_C4a = IGNORE ; -C5DI_C5DI = IGNORE ; -C5DI_NPHa = IGNORE ; -C5DI_PHEN = IGNORE ; -C5DI_MALa = IGNORE ; -C5DI_EPX = IGNORE ; -C5DI_C3DI = IGNORE ; -C5DI_MALb = IGNORE ; -C5DI_C6a = IGNORE ; -C5DI_NBZa = IGNORE ; -C5DI_BZFU = IGNORE ; -C5DI_C3a = IGNORE ; -C5DI_CATE = IGNORE ; -C5DI_C2a = IGNORE ; -C5DI_C2b = IGNORE ; -C5DI_NPHb = IGNORE ; -C5DI_NNC = IGNORE ; -C5DI_NCAT = IGNORE ; -C5DI_NBZb = IGNORE ; -C5DI_PBZ = IGNORE ; -C5DI_MALc = IGNORE ; -C5DI_NDN = IGNORE ; -C5DI_DNP = IGNORE ; -C5DI_C2c = IGNORE ; -C5DI_C5a = IGNORE ; -C5DI_C4a = IGNORE ; -NPHa_NPHa = IGNORE ; -NPHa_PHEN = IGNORE ; -NPHa_MALa = IGNORE ; -NPHa_EPX = IGNORE ; -NPHa_C3DI = IGNORE ; -NPHa_MALb = IGNORE ; -NPHa_C6a = IGNORE ; -NPHa_NBZa = IGNORE ; -NPHa_BZFU = IGNORE ; -NPHa_C3a = IGNORE ; -NPHa_CATE = IGNORE ; -NPHa_C2a = IGNORE ; -NPHa_C2b = IGNORE ; -NPHa_NPHb = IGNORE ; -NPHa_NNC = IGNORE ; -NPHa_NCAT = IGNORE ; -NPHa_NBZb = IGNORE ; -NPHa_PBZ = IGNORE ; -NPHa_MALc = IGNORE ; -NPHa_NDN = IGNORE ; -NPHa_DNP = IGNORE ; -NPHa_C2c = IGNORE ; -NPHa_C5a = IGNORE ; -NPHa_C4a = IGNORE ; -PHEN_PHEN = IGNORE ; -PHEN_MALa = IGNORE ; -PHEN_EPX = IGNORE ; -PHEN_C3DI = IGNORE ; -PHEN_MALb = IGNORE ; -PHEN_C6a = IGNORE ; -PHEN_NBZa = IGNORE ; -PHEN_BZFU = IGNORE ; -PHEN_C3a = IGNORE ; -PHEN_CATE = IGNORE ; -PHEN_C2a = IGNORE ; -PHEN_C2b = IGNORE ; -PHEN_NPHb = IGNORE ; -PHEN_NNC = IGNORE ; -PHEN_NCAT = IGNORE ; -PHEN_NBZb = IGNORE ; -PHEN_PBZ = IGNORE ; -PHEN_MALc = IGNORE ; -PHEN_NDN = IGNORE ; -PHEN_DNP = IGNORE ; -PHEN_C2c = IGNORE ; -PHEN_C5a = IGNORE ; -PHEN_C4a = IGNORE ; -MALa_MALa = IGNORE ; -MALa_EPX = IGNORE ; -MALa_C3DI = IGNORE ; -MALa_MALb = IGNORE ; -MALa_C6a = IGNORE ; -MALa_NBZa = IGNORE ; -MALa_BZFU = IGNORE ; -MALa_C3a = IGNORE ; -MALa_CATE = IGNORE ; -MALa_C2a = IGNORE ; -MALa_C2b = IGNORE ; -MALa_NPHb = IGNORE ; -MALa_NNC = IGNORE ; -MALa_NCAT = IGNORE ; -MALa_NBZb = IGNORE ; -MALa_PBZ = IGNORE ; -MALa_MALc = IGNORE ; -MALa_NDN = IGNORE ; -MALa_DNP = IGNORE ; -MALa_C2c = IGNORE ; -MALa_C5a = IGNORE ; -MALa_C4a = IGNORE ; -EPX_EPX = IGNORE ; -EPX_C3DI = IGNORE ; -EPX_MALb = IGNORE ; -EPX_C6a = IGNORE ; -EPX_NBZa = IGNORE ; -EPX_BZFU = IGNORE ; -EPX_C3a = IGNORE ; -EPX_CATE = IGNORE ; -EPX_C2a = IGNORE ; -EPX_C2b = IGNORE ; -EPX_NPHb = IGNORE ; -EPX_NNC = IGNORE ; -EPX_NCAT = IGNORE ; -EPX_NBZb = IGNORE ; -EPX_PBZ = IGNORE ; -EPX_MALc = IGNORE ; -EPX_NDN = IGNORE ; -EPX_DNP = IGNORE ; -EPX_C2c = IGNORE ; -EPX_C5a = IGNORE ; -EPX_C4a = IGNORE ; -C3DI_C3DI = IGNORE ; -C3DI_MALb = IGNORE ; -C3DI_C6a = IGNORE ; -C3DI_NBZa = IGNORE ; -C3DI_BZFU = IGNORE ; -C3DI_C3a = IGNORE ; -C3DI_CATE = IGNORE ; -C3DI_C2a = IGNORE ; -C3DI_C2b = IGNORE ; -C3DI_NPHb = IGNORE ; -C3DI_NNC = IGNORE ; -C3DI_NCAT = IGNORE ; -C3DI_NBZb = IGNORE ; -C3DI_PBZ = IGNORE ; -C3DI_MALc = IGNORE ; -C3DI_NDN = IGNORE ; -C3DI_DNP = IGNORE ; -C3DI_C2c = IGNORE ; -C3DI_C5a = IGNORE ; -C3DI_C4a = IGNORE ; -MALb_MALb = IGNORE ; -MALb_C6a = IGNORE ; -MALb_NBZa = IGNORE ; -MALb_BZFU = IGNORE ; -MALb_C3a = IGNORE ; -MALb_CATE = IGNORE ; -MALb_C2a = IGNORE ; -MALb_C2b = IGNORE ; -MALb_NPHb = IGNORE ; -MALb_NNC = IGNORE ; -MALb_NCAT = IGNORE ; -MALb_NBZb = IGNORE ; -MALb_PBZ = IGNORE ; -MALb_MALc = IGNORE ; -MALb_NDN = IGNORE ; -MALb_DNP = IGNORE ; -MALb_C2c = IGNORE ; -MALb_C5a = IGNORE ; -MALb_C4a = IGNORE ; -C6a_C6a = IGNORE ; -C6a_NBZa = IGNORE ; -C6a_BZFU = IGNORE ; -C6a_C3a = IGNORE ; -C6a_CATE = IGNORE ; -C6a_C2a = IGNORE ; -C6a_C2b = IGNORE ; -C6a_NPHb = IGNORE ; -C6a_NNC = IGNORE ; -C6a_NCAT = IGNORE ; -C6a_NBZb = IGNORE ; -C6a_PBZ = IGNORE ; -C6a_MALc = IGNORE ; -C6a_NDN = IGNORE ; -C6a_DNP = IGNORE ; -C6a_C2c = IGNORE ; -C6a_C5a = IGNORE ; -C6a_C4a = IGNORE ; -NBZa_NBZa = IGNORE ; -NBZa_BZFU = IGNORE ; -NBZa_C3a = IGNORE ; -NBZa_CATE = IGNORE ; -NBZa_C2a = IGNORE ; -NBZa_C2b = IGNORE ; -NBZa_NPHb = IGNORE ; -NBZa_NNC = IGNORE ; -NBZa_NCAT = IGNORE ; -NBZa_NBZb = IGNORE ; -NBZa_PBZ = IGNORE ; -NBZa_MALc = IGNORE ; -NBZa_NDN = IGNORE ; -NBZa_DNP = IGNORE ; -NBZa_C2c = IGNORE ; -NBZa_C5a = IGNORE ; -NBZa_C4a = IGNORE ; -BZFU_BZFU = IGNORE ; -BZFU_C3a = IGNORE ; -BZFU_CATE = IGNORE ; -BZFU_C2a = IGNORE ; -BZFU_C2b = IGNORE ; -BZFU_NPHb = IGNORE ; -BZFU_NNC = IGNORE ; -BZFU_NCAT = IGNORE ; -BZFU_NBZb = IGNORE ; -BZFU_PBZ = IGNORE ; -BZFU_MALc = IGNORE ; -BZFU_NDN = IGNORE ; -BZFU_DNP = IGNORE ; -BZFU_C2c = IGNORE ; -BZFU_C5a = IGNORE ; -BZFU_C4a = IGNORE ; -C3a_C3a = IGNORE ; -C3a_CATE = IGNORE ; -C3a_C2a = IGNORE ; -C3a_C2b = IGNORE ; -C3a_NPHb = IGNORE ; -C3a_NNC = IGNORE ; -C3a_NCAT = IGNORE ; -C3a_NBZb = IGNORE ; -C3a_PBZ = IGNORE ; -C3a_MALc = IGNORE ; -C3a_NDN = IGNORE ; -C3a_DNP = IGNORE ; -C3a_C2c = IGNORE ; -C3a_C5a = IGNORE ; -C3a_C4a = IGNORE ; -CATE_CATE = IGNORE ; -CATE_C2a = IGNORE ; -CATE_C2b = IGNORE ; -CATE_NPHb = IGNORE ; -CATE_NNC = IGNORE ; -CATE_NCAT = IGNORE ; -CATE_NBZb = IGNORE ; -CATE_PBZ = IGNORE ; -CATE_MALc = IGNORE ; -CATE_NDN = IGNORE ; -CATE_DNP = IGNORE ; -CATE_C2c = IGNORE ; -CATE_C5a = IGNORE ; -CATE_C4a = IGNORE ; -C2a_C2a = IGNORE ; -C2a_C2b = IGNORE ; -C2a_NPHb = IGNORE ; -C2a_NNC = IGNORE ; -C2a_NCAT = IGNORE ; -C2a_NBZb = IGNORE ; -C2a_PBZ = IGNORE ; -C2a_MALc = IGNORE ; -C2a_NDN = IGNORE ; -C2a_DNP = IGNORE ; -C2a_C2c = IGNORE ; -C2a_C5a = IGNORE ; -C2a_C4a = IGNORE ; -C2b_C2b = IGNORE ; -C2b_NPHb = IGNORE ; -C2b_NNC = IGNORE ; -C2b_NCAT = IGNORE ; -C2b_NBZb = IGNORE ; -C2b_PBZ = IGNORE ; -C2b_MALc = IGNORE ; -C2b_NDN = IGNORE ; -C2b_DNP = IGNORE ; -C2b_C2c = IGNORE ; -C2b_C5a = IGNORE ; -C2b_C4a = IGNORE ; -NPHb_NPHb = IGNORE ; -NPHb_NNC = IGNORE ; -NPHb_NCAT = IGNORE ; -NPHb_NBZb = IGNORE ; -NPHb_PBZ = IGNORE ; -NPHb_MALc = IGNORE ; -NPHb_NDN = IGNORE ; -NPHb_DNP = IGNORE ; -NPHb_C2c = IGNORE ; -NPHb_C5a = IGNORE ; -NPHb_C4a = IGNORE ; -NNC_NNC = IGNORE ; -NNC_NCAT = IGNORE ; -NNC_NBZb = IGNORE ; -NNC_PBZ = IGNORE ; -NNC_MALc = IGNORE ; -NNC_NDN = IGNORE ; -NNC_DNP = IGNORE ; -NNC_C2c = IGNORE ; -NNC_C5a = IGNORE ; -NNC_C4a = IGNORE ; -NCAT_NCAT = IGNORE ; -NCAT_NBZb = IGNORE ; -NCAT_PBZ = IGNORE ; -NCAT_MALc = IGNORE ; -NCAT_NDN = IGNORE ; -NCAT_DNP = IGNORE ; -NCAT_C2c = IGNORE ; -NCAT_C5a = IGNORE ; -NCAT_C4a = IGNORE ; -NBZb_NBZb = IGNORE ; -NBZb_PBZ = IGNORE ; -NBZb_MALc = IGNORE ; -NBZb_NDN = IGNORE ; -NBZb_DNP = IGNORE ; -NBZb_C2c = IGNORE ; -NBZb_C5a = IGNORE ; -NBZb_C4a = IGNORE ; -PBZ_PBZ = IGNORE ; -PBZ_MALc = IGNORE ; -PBZ_NDN = IGNORE ; -PBZ_DNP = IGNORE ; -PBZ_C2c = IGNORE ; -PBZ_C5a = IGNORE ; -PBZ_C4a = IGNORE ; -MALc_MALc = IGNORE ; -MALc_NDN = IGNORE ; -MALc_DNP = IGNORE ; -MALc_C2c = IGNORE ; -MALc_C5a = IGNORE ; -MALc_C4a = IGNORE ; -NDN_NDN = IGNORE ; -NDN_DNP = IGNORE ; -NDN_C2c = IGNORE ; -NDN_C5a = IGNORE ; -NDN_C4a = IGNORE ; -DNP_DNP = IGNORE ; -DNP_C2c = IGNORE ; -DNP_C5a = IGNORE ; -DNP_C4a = IGNORE ; -C2c_C2c = IGNORE ; -C2c_C5a = IGNORE ; -C2c_C4a = IGNORE ; -C5a_C5a = IGNORE ; -C5a_C4a = IGNORE ; -C4a_C4a = IGNORE ; -BZo_RCO_O5_O = IGNORE ; -BZo_RCO_O7_O = IGNORE ; -BZo_RCO_O9_O = IGNORE ; -BZo_RCO_O4_O = IGNORE ; -BZo_RCO_O6_O = IGNORE ; -BZo_RCO_O8_O = IGNORE ; -BZouni_O6_O = IGNORE ; -BZouni_O8_O = IGNORE ; -BZouni_O10_O = IGNORE ; -BZeouni_O5_O = IGNORE ; -BZeouni_O7_O = IGNORE ; -BZeouni_O9_O = IGNORE ; -C5euni_O5_O = IGNORE ; -C5uni_O6_O = IGNORE ; -C5euni_O7_O = IGNORE ; -C5uni_O8_O = IGNORE ; -C5euni_O9_O = IGNORE ; - - - - -BZo2_RO_O6 = IGNORE ; -BZo2_RO_O8 = IGNORE ; -BZo2_RO_O10 = IGNORE ; -BZeo2_RO_O5 = IGNORE ; -BZeo2_RO_O7 = IGNORE ; -BZeo2_RO_O9 = IGNORE ; -C5_RO_O5 = IGNORE ; -C5_RO_O6 = IGNORE ; -C5_RO_O7 = IGNORE ; -C5_RO_O8 = IGNORE ; -C5_RO_O9 = IGNORE ; - - - -# PRAM (Peroxy Radical Autoxidation Mechanism) in Kinetic Pre Processor (KPP) format. -# This file include the complete PRAM version used by Roldin et al., (NCOMMS 2019), 208 species and 1773 reactions. -# Combine all PRAM reactions and species with a suitable Master Chemical Mechanism (MCM) KPP file. -# The MCM KPP file should include the MCM chemistry for at least one of the following monoterpenes: -# APINENE, BPINENE, LIMONENE -# The MCM KPP chemistry file can be extracted from the MCM homepage (http:#mcm.leeds.ac.uk/MCM/) -# Pontus Roldin (pontus.roldin@nuclear.lu.se), 2019-08-20 - -# PRAM species list: - -# RO2 (MT+O3) -C10H15O2O2 = IGNORE ; -C10H15O3O2 = IGNORE ; -C10H15O4O2 = IGNORE ; -C10H15O5O2 = IGNORE ; -C10H15O6O2 = IGNORE ; -C10H15O7O2 = IGNORE ; -C10H15O8O2 = IGNORE ; -C10H15O9O2 = IGNORE ; -C10H15O10O2 = IGNORE ; -C10H15O11O2 = IGNORE ; -C10H15O12O2 = IGNORE ; - -# RO (MT+O3) -C10H15O2O = IGNORE ; -C10H15O3O = IGNORE ; -C10H15O4O = IGNORE ; -C10H15O5O = IGNORE ; -C10H15O6O = IGNORE ; -C10H15O7O = IGNORE ; -C10H15O8O = IGNORE ; -C10H15O9O = IGNORE ; -C10H15O10O = IGNORE ; -C10H15O11O = IGNORE ; -C10H15O12O = IGNORE ; - -# RCOOH or ROOH (MT+O3) -C10H16O3 = IGNORE ; -C10H16O4iso1 = IGNORE ; -C10H16O5iso1 = IGNORE ; -C10H16O6iso1 = IGNORE ; -C10H16O7iso1 = IGNORE ; -C10H16O8iso1 = IGNORE ; -C10H16O9iso1 = IGNORE ; -C10H16O10 = IGNORE ; -C10H16O11 = IGNORE ; -C10H16O12 = IGNORE ; -C10H16O13 = IGNORE ; -C10H16O14 = IGNORE ; - -# RCHO (MT+O3) -C10H14O3 = IGNORE ; -C10H14O4 = IGNORE ; -C10H14O5 = IGNORE ; -C10H14O6 = IGNORE ; -C10H14O7 = IGNORE ; -C10H14O8 = IGNORE ; -C10H14O9 = IGNORE ; -C10H14O10 = IGNORE ; -C10H14O11 = IGNORE ; -C10H14O12 = IGNORE ; -C10H14O13 = IGNORE ; - -# RONO2 (MT+O3) -C10H15O2NO3 = IGNORE ; -C10H15O3NO3 = IGNORE ; -C10H15O4NO3 = IGNORE ; -C10H15O5NO3 = IGNORE ; -C10H15O6NO3 = IGNORE ; -C10H15O7NO3 = IGNORE ; -C10H15O8NO3 = IGNORE ; -C10H15O9NO3 = IGNORE ; -C10H15O10NO3 = IGNORE ; -C10H15O11NO3 = IGNORE ; -C10H15O12NO3 = IGNORE ; - -# ROOR (MT+O3) -C20H30O5 = IGNORE ; -C20H30O6 = IGNORE ; -C20H30O7 = IGNORE ; -C20H30O8 = IGNORE ; -C20H30O9 = IGNORE ; -C20H30O10 = IGNORE ; -C20H30O11 = IGNORE ; -C20H30O12 = IGNORE ; -C20H30O13 = IGNORE ; -C20H30O14 = IGNORE ; -C20H30O15 = IGNORE ; -C20H30O16 = IGNORE ; -C20H30O17 = IGNORE ; -C20H31O4NO3 = IGNORE ; -C20H31O5NO3 = IGNORE ; -C20H31O6NO3 = IGNORE ; -C20H31O7NO3 = IGNORE ; -C20H31O8NO3 = IGNORE ; -C20H31O9NO3 = IGNORE ; -C20H31O10NO3 = IGNORE ; -C20H31O11NO3 = IGNORE ; -C20H31O12NO3 = IGNORE ; -C20H31O13NO3 = IGNORE ; -C20H31O14NO3 = IGNORE ; -C20H31O15NO3 = IGNORE ; -C19H28O5 = IGNORE ; -C19H28O6 = IGNORE ; -C19H28O7 = IGNORE ; -C19H28O8 = IGNORE ; -C19H28O9 = IGNORE ; -C19H28O10 = IGNORE ; -C19H28O11 = IGNORE ; -C19H28O12 = IGNORE ; -C19H28O13 = IGNORE ; -C19H28O14 = IGNORE ; -C19H28O15 = IGNORE ; -C19H28O16 = IGNORE ; -C19H28O17 = IGNORE ; -C19H28O18 = IGNORE ; -C19H29O5NO3 = IGNORE ; -C19H29O6NO3 = IGNORE ; -C19H29O7NO3 = IGNORE ; -C19H29O8NO3 = IGNORE ; -C19H29O9NO3 = IGNORE ; -C19H29O10NO3 = IGNORE ; -C19H29O11NO3 = IGNORE ; -C19H29O12NO3 = IGNORE ; -C19H29O13NO3 = IGNORE ; -C19H29O14NO3 = IGNORE ; -C19H29O15NO3 = IGNORE ; -C18H26O4 = IGNORE ; -C18H26O5 = IGNORE ; -C18H26O6 = IGNORE ; -C18H26O7 = IGNORE ; -C18H26O8 = IGNORE ; -C18H26O9 = IGNORE ; -C18H26O10 = IGNORE ; -C18H26O11 = IGNORE ; -C18H26O12 = IGNORE ; -C18H26O13 = IGNORE ; -C18H26O14 = IGNORE ; -C18H26O15 = IGNORE ; -C18H26O16 = IGNORE ; -C18H26O17 = IGNORE ; -C18H26O18 = IGNORE ; -C18H27O6NO3 = IGNORE ; -C18H27O7NO3 = IGNORE ; -C18H27O8NO3 = IGNORE ; -C18H27O9NO3 = IGNORE ; -C18H27O10NO3 = IGNORE ; -C18H27O11NO3 = IGNORE ; -C18H27O12NO3 = IGNORE ; -C18H27O13NO3 = IGNORE ; -C18H27O14NO3 = IGNORE ; -C18H27O15NO3 = IGNORE ; -C18H27O16NO3 = IGNORE ; - -# RO2 (MT+OH) -C10H17O3O2 = IGNORE ; -C10H17O4O2 = IGNORE ; -C10H17O5O2 = IGNORE ; -C10H17O6O2 = IGNORE ; -C10H17O7O2 = IGNORE ; -C10H17O8O2 = IGNORE ; - -# RO (MT+OH) -C10H17O3O = IGNORE ; -C10H17O4O = IGNORE ; -C10H17O5O = IGNORE ; -C10H17O6O = IGNORE ; -C10H17O7O = IGNORE ; - -# RCOOH or ROOH (MT+OH) -C10H18O4 = IGNORE ; -C10H18O5 = IGNORE ; -C10H18O6 = IGNORE ; -C10H18O7 = IGNORE ; -C10H18O8 = IGNORE ; -C10H18O9 = IGNORE ; -C10H18O10 = IGNORE ; - -# RCHO (MT+OH) -C10H16O4iso2 = IGNORE ; -C10H16O5iso2 = IGNORE ; -C10H16O6iso2 = IGNORE ; -C10H16O7iso2 = IGNORE ; -C10H16O8iso2 = IGNORE ; -C10H16O9iso2 = IGNORE ; - -# RONO2 (MT+OH) -C10H17O3NO3 = IGNORE ; -C10H17O4NO3 = IGNORE ; -C10H17O5NO3 = IGNORE ; -C10H17O6NO3 = IGNORE ; -C10H17O7NO3 = IGNORE ; -C10H17O8NO3 = IGNORE ; - -# ROOR (MT+OH) -C20H34O6 = IGNORE ; -C20H34O7 = IGNORE ; -C20H34O8 = IGNORE ; -C20H34O9 = IGNORE ; -C20H34O10 = IGNORE ; -C20H34O11 = IGNORE ; -C20H34O12 = IGNORE ; -C20H34O13 = IGNORE ; -C20H35O5NO3 = IGNORE ; -C20H35O6NO3 = IGNORE ; -C20H35O7NO3 = IGNORE ; -C20H35O8NO3 = IGNORE ; -C20H35O9NO3 = IGNORE ; -C20H35O10NO3 = IGNORE ; -C20H35O11NO3 = IGNORE ; -C19H32O6 = IGNORE ; -C19H32O7 = IGNORE ; -C19H32O8 = IGNORE ; -C19H32O9 = IGNORE ; -C19H32O10 = IGNORE ; -C19H32O11 = IGNORE ; -C19H32O12 = IGNORE ; -C19H32O13 = IGNORE ; -C19H32O14 = IGNORE ; -C19H33O6NO3 = IGNORE ; -C19H33O7NO3 = IGNORE ; -C19H33O8NO3 = IGNORE ; -C19H33O9NO3 = IGNORE ; -C19H33O10NO3 = IGNORE ; -C19H33O11NO3 = IGNORE ; -C18H30O5 = IGNORE ; -C18H30O6 = IGNORE ; -C18H30O7 = IGNORE ; -C18H30O8 = IGNORE ; -C18H30O9 = IGNORE ; -C18H30O10 = IGNORE ; -C18H30O11 = IGNORE ; -C18H30O12 = IGNORE ; -C18H30O13 = IGNORE ; -C18H30O14 = IGNORE ; -C18H31O7NO3 = IGNORE ; -C18H31O8NO3 = IGNORE ; -C18H31O9NO3 = IGNORE ; -C18H31O10NO3 = IGNORE ; -C18H31O11NO3 = IGNORE ; -C18H31O12NO3 = IGNORE ; - -# List of all 94 MCM RO_2 with 8-10 C atoms formed from monoterpenes (APINENE, BPINENE, LIMONENE) -APINAO2 = IGNORE ; -APINBO2 = IGNORE ; -APINCO2 = IGNORE ; -C107O2 = IGNORE ; -C109O2 = IGNORE ; -C106O2 = IGNORE ; -C920CO3 = IGNORE ; -C108O2 = IGNORE ; -PINALO2 = IGNORE ; -C96CO3 = IGNORE ; -C923CO3 = IGNORE ; -LIMAO2 = IGNORE ; -LIMALBO2 = IGNORE ; -LIMCO2 = IGNORE ; -LIMALO2 = IGNORE ; -LIMBO2 = IGNORE ; -LIMALAO2 = IGNORE ; -NAPINAO2 = IGNORE ; -NAPINBO2 = IGNORE ; -BPINAO2 = IGNORE ; -BPINBO2 = IGNORE ; -BPINCO2 = IGNORE ; -C918CO3 = IGNORE ; -NC102O2 = IGNORE ; -NC101O2 = IGNORE ; -NLIMO2 = IGNORE ; -NLIMALO2 = IGNORE ; -NC91CO3 = IGNORE ; -NBPINAO2 = IGNORE ; -NBPINBO2 = IGNORE ; - -C96O2 = IGNORE ; -C89CO3 = IGNORE ; -C920O2 = IGNORE ; -C97O2 = IGNORE ; -C85CO3 = IGNORE ; -C811CO3 = IGNORE ; -C921O2 = IGNORE ; -C98O2 = IGNORE ; -C922O2 = IGNORE ; -C923O2 = IGNORE ; -C924O2 = IGNORE ; -C816CO3 = IGNORE ; -NORLIMO2 = IGNORE ; -LMKAO2 = IGNORE ; -LMKBO2 = IGNORE ; -C926O2 = IGNORE ; -C817CO3 = IGNORE ; -LMLKAO2 = IGNORE ; -LMLKBO2 = IGNORE ; -C823CO3 = IGNORE ; -C925O2 = IGNORE ; -NOPINAO2 = IGNORE ; -NOPINBO2 = IGNORE ; -NOPINCO2 = IGNORE ; -NOPINDO2 = IGNORE ; -C918O2 = IGNORE ; -C9DCO2 = IGNORE ; -C915O2 = IGNORE ; -C917O2 = IGNORE ; -C919O2 = IGNORE ; -C914O2 = IGNORE ; -C916O2 = IGNORE ; -C88CO3 = IGNORE ; -C87CO3 = IGNORE ; -C822CO3 = IGNORE ; -NLMKAO2 = IGNORE ; - -C85O2 = IGNORE ; -C89O2 = IGNORE ; -C86O2 = IGNORE ; -C811O2 = IGNORE ; -C810O2 = IGNORE ; -C812O2 = IGNORE ; -C813O2 = IGNORE ; -C729CO3 = IGNORE ; -C816O2 = IGNORE ; -C817O2 = IGNORE ; -C826O2 = IGNORE ; -C822O2 = IGNORE ; -C818O2 = IGNORE ; -C823O2 = IGNORE ; -C819O2 = IGNORE ; -C727CO3 = IGNORE ; -C731CO3 = IGNORE ; -C824O2 = IGNORE ; -C820O2 = IGNORE ; -C825O2 = IGNORE ; -C821O2 = IGNORE ; -C732CO3 = IGNORE ; -C8BCO2 = IGNORE ; -C88O2 = IGNORE ; -C718CO3 = IGNORE ; -C87O2 = IGNORE ; -C721CO3 = IGNORE ; -NC826O2 = IGNORE ; - -# MCM CI formed from MT + O3 -APINOOA = IGNORE ; -APINOOB = IGNORE ; -LIMOOA = IGNORE ; - -# Monoterpenes (MT) -APINENE = IGNORE ; -BPINENE = IGNORE ; -LIMONENE = IGNORE ; -CARENE = IGNORE ; - -# Oxidation agents: -O3 = IGNORE ; -NO3 = IGNORE ; - -# Other species involved in the PRAM & MCM chemistry -C717O2 = IGNORE ; -CH3COCH3 = IGNORE ; -C107O = IGNORE ; -C107OH = IGNORE ; - - -DUMMY = IGNORE ; -MALANHY = IGNORE ; -C4PAN6 = IGNORE ; -NC72O = IGNORE ; -HCC7CO = IGNORE ; -CO235C6CO3 = IGNORE ; -CO235C6OOH = IGNORE ; -BZEMUCO = IGNORE ; -CO14O3CO2H = IGNORE ; -NDNPHENO = IGNORE ; -CHOC3COO = IGNORE ; -C721PAN = IGNORE ; -NC101O = IGNORE ; -C96O = IGNORE ; -C108OH = IGNORE ; -H1CO23CHO = IGNORE ; -HONO = IGNORE ; -C5DIALOH = IGNORE ; -C89O = IGNORE ; -HYPERACET = IGNORE ; -NBZFUOOH = IGNORE ; -CHOC3COPAN = IGNORE ; -PINALOOH = IGNORE ; -APINBOOH = IGNORE ; -C108O = IGNORE ; -C312COCO3 = IGNORE ; -HCOCH2CHO = IGNORE ; -H2O2 = IGNORE ; -NCATECHOL = IGNORE ; -C614NO3 = IGNORE ; -NBZQO = IGNORE ; -EPXDLCO2H = IGNORE ; -BZFUONOOA = IGNORE ; -C810OOH = IGNORE ; -MALDIAL = IGNORE ; -C10PAN2 = IGNORE ; -CO2H3CO3H = IGNORE ; -ALCOCH2OOH = IGNORE ; -PINALO = IGNORE ; -BENZENE = IGNORE ; -C3DIALO = IGNORE ; -BIACETOOH = IGNORE ; -CO2C4DIAL = IGNORE ; -C920OOH = IGNORE ; -C85CO3H = IGNORE ; -PINAL = IGNORE ; -APINCOOH = IGNORE ; -C922OOH = IGNORE ; -C716O = IGNORE ; -C811OH = IGNORE ; -O1D = IGNORE ; -C89CO3H = IGNORE ; -C106O = IGNORE ; -HCOCH2CO2H = IGNORE ; -NAPINAO = IGNORE ; -PHAN = IGNORE ; -C514OH = IGNORE ; -C813O = IGNORE ; -NC72OOH = IGNORE ; -NNCATECOOH = IGNORE ; -C811OOH = IGNORE ; -EPXDLPAN = IGNORE ; -C44O = IGNORE ; -H3C25CCO2H = IGNORE ; -C514O2 = IGNORE ; -H3C25C6OOH = IGNORE ; -C812OH = IGNORE ; -C109OH = IGNORE ; -NC101CO = IGNORE ; -C44O2 = IGNORE ; -C721O2 = IGNORE ; -SA = IGNORE ; -HOCH2CHO = IGNORE ; -NORPINAL = IGNORE ; -CO235C6O = IGNORE ; -C921O = IGNORE ; -SO3 = IGNORE ; -H3C2C4CO2H = IGNORE ; -H3C25C6PAN = IGNORE ; -C98OH = IGNORE ; -C716O2 = IGNORE ; -C96OH = IGNORE ; -H3C25C6OH = IGNORE ; -H3C25C6CO3 = IGNORE ; -H3C25C6O2 = IGNORE ; -C4CO2DBPAN = IGNORE ; -C716OH = IGNORE ; -C6H5OOH = IGNORE ; -HNO3 = IGNORE ; -CH3O2NO2 = IGNORE ; -H1C23C4PAN = IGNORE ; -C32OH13CO = IGNORE ; -C511OOH = IGNORE ; -CH3CO3H = IGNORE ; -PBZQOH = IGNORE ; -C811CO3H = IGNORE ; -BZEMUCNO3 = IGNORE ; -APINBOH = IGNORE ; -APINBOO = IGNORE ; -H1C23C4O2 = IGNORE ; -BZFUO = IGNORE ; -C5PAN9 = IGNORE ; -HCOCH2CO3 = IGNORE ; -C89PAN = IGNORE ; -C614OH = IGNORE ; -CH4 = IGNORE ; -C511O = IGNORE ; -C235C6CO3H = IGNORE ; -CO23C4CHO = IGNORE ; -C614O2 = IGNORE ; -BZBIPERNO3 = IGNORE ; -PINALNO3 = IGNORE ; -APINBNO3 = IGNORE ; -C5DIALOOH = IGNORE ; -NC102OOH = IGNORE ; -C312COCO3H = IGNORE ; -HCOCO2H = IGNORE ; -BZFUONE = IGNORE ; -HCHO = IGNORE ; -HMVKAO2 = IGNORE ; -C86OOH = IGNORE ; -C3DIALOOH = IGNORE ; -APINANO3 = IGNORE ; -C514OOH = IGNORE ; -MALDALCO3H = IGNORE ; -CATECHOL = IGNORE ; -NPHENOH = IGNORE ; -C516OOH = IGNORE ; -C920PAN = IGNORE ; -C811PAN = IGNORE ; -C810NO3 = IGNORE ; -C922O = IGNORE ; -GLYOX = IGNORE ; -CHOC3COCO3 = IGNORE ; -C719NO3 = IGNORE ; -APINAO = IGNORE ; -CH3O = IGNORE ; -CO23C4CO3H = IGNORE ; -C921OOH = IGNORE ; -H1C23C4CHO = IGNORE ; -NC71CO = IGNORE ; -HC23C4CO3H = IGNORE ; -C717NO3 = IGNORE ; -CH3OOH = IGNORE ; -APINCNO3 = IGNORE ; -C97O = IGNORE ; -C106OOH = IGNORE ; -HCOCO = IGNORE ; -BZEMUCCO2H = IGNORE ; -H3C25CCO3H = IGNORE ; -MALDIALO = IGNORE ; -C719O2 = IGNORE ; -C97OH = IGNORE ; -HOCH2CO2H = IGNORE ; -APINBCO = IGNORE ; -PHENOH = IGNORE ; -C98OOH = IGNORE ; -C720O = IGNORE ; -PHENOL = IGNORE ; -CO23C4CO3 = IGNORE ; -NC102O = IGNORE ; -CO2H3CHO = IGNORE ; -CATECOOA = IGNORE ; -C621OOH = IGNORE ; -MGLYOX = IGNORE ; -C719OH = IGNORE ;C96OOH = IGNORE ; -C717OH = IGNORE ; - -NPHENOOH = IGNORE ; -C6H5O = IGNORE ; -NPHEN1OOH = IGNORE ; -CHOC3COOOH = IGNORE ; -C811NO3 = IGNORE ; -APINBO = IGNORE ; -APINCOH = IGNORE ; -C810O = IGNORE ; -C6CO4DB = IGNORE ; -MALANHY2OH = IGNORE ; -BZBIPEROOH = IGNORE ; -PINALOH = IGNORE ; -H3C25C6O = IGNORE ; -C621O = IGNORE ; -HMVKAOOH = IGNORE ; -HOHOC4DIAL = IGNORE ; -C109OOH = IGNORE ; -BZFUOH = IGNORE ; -C719O = IGNORE ; -C107OOH = IGNORE ; -CO235C6CHO = IGNORE ; -NPHENO = IGNORE ; -C3PAN2 = IGNORE ; -ACETOL = IGNORE ; -CH3CO3 = IGNORE ; -N2O5 = IGNORE ; -C813NO3 = IGNORE ; -C514O = IGNORE ; -C97OOH = IGNORE ; -NAPINBO = IGNORE ; -BZEMUCOH = IGNORE ; -PBZQOOH = IGNORE ; -CH3COCH2O2 = IGNORE ; -C716OOH = IGNORE ; -CH3NO3 = IGNORE ; -C106NO3 = IGNORE ; -C5DIALCO = IGNORE ; -HMVKANO3 = IGNORE ; -PHENOOH = IGNORE ; -C109O = IGNORE ; -PAN = IGNORE ; -HCOCO3H = IGNORE ; -C33CO = IGNORE ; -NDNPHENOOH = IGNORE ; -BZFUOOH = IGNORE ; -C614O = IGNORE ; -HSO3 = IGNORE ; -HOCOC4DIAL = IGNORE ; -BZEMUCPAN = IGNORE ; -MALDIALOOH = IGNORE ; -NAPINBOOH = IGNORE ; -MALDIALCO2 = IGNORE ; -GLYOO = IGNORE ; -C514NO3 = IGNORE ; -BZFUONOO = IGNORE ; -C717OOH = IGNORE ; -APINAOOH = IGNORE ; -C96NO3 = IGNORE ; -C920CO3H = IGNORE ; -HOPINONIC = IGNORE ; -PBZQO = IGNORE ; -PBZQCO = IGNORE ; -C86O = IGNORE ; -BZEPOXMUC = IGNORE ; -C98O = IGNORE ; -BZFUCO = IGNORE ; -PINIC = IGNORE ; -C719OOH = IGNORE ; -CO235C5CHO = IGNORE ; -PHENO = IGNORE ; -C44OOH = IGNORE ; -NC101OOH = IGNORE ; -CO2H3CO3 = IGNORE ; -CO235C6O2 = IGNORE ; -HCOCH2O = IGNORE ; -CATEC1O = IGNORE ; -BZEMUCCO = IGNORE ; -C813OOH = IGNORE ; -NBZFUO = IGNORE ; -NC71O2 = IGNORE ; -C89NO3 = IGNORE ; -C720OH = IGNORE ; -C98NO3 = IGNORE ; -CO = IGNORE ; -CL = IGNORE ; -CHOC3COO2 = IGNORE ; -C720O2 = IGNORE ; -NC72O2 = IGNORE ; -NAPINAOOH = IGNORE ; -C516O = IGNORE ; -MALDALCO2H = IGNORE ; -C722O2 = IGNORE ; -MALNHYOHCO = IGNORE ; -BZBIPERO = IGNORE ; -EPXC4DIAL = IGNORE ; -MALANHYOOH = IGNORE ; -PINONIC = IGNORE ; -NC71OOH = IGNORE ; -CO14O3CHO = IGNORE ; -HCOCH2OOH = IGNORE ; -C85OOH = IGNORE ; -C7PAN3 = IGNORE ; -CATEC1OOH = IGNORE ; -C720OOH = IGNORE ; -NC71O = IGNORE ; -NBZFUONE = IGNORE ; -C109CO = IGNORE ; -H1C23C4CO3 = IGNORE ; -HO12CO3C4 = IGNORE ; -C812OOH = IGNORE ; -BZEMUCCO3H = IGNORE ; -HO2NO2 = IGNORE ; -SO2 = IGNORE ; -MALANHYO = IGNORE ; -DNPHEN = IGNORE ; -HOCH2CO3H = IGNORE ; -C721O = IGNORE ; -C810OH = IGNORE ; -H1C23C4OOH = IGNORE ; -HCOCOHCO3H = IGNORE ; -C5COOHCO3H = IGNORE ; -NCATECO = IGNORE ; -H3C2C4CO3 = IGNORE ; -CH3OH = IGNORE ; -BIACETO2 = IGNORE ; -NC4DCO2H = IGNORE ; -C722OOH = IGNORE ; -CH3COCH2O = IGNORE ; -C721OOH = IGNORE ; -C722O = IGNORE ; -APINCO = IGNORE ; -C108NO3 = IGNORE ; -C811O = IGNORE ; -C9PAN2 = IGNORE ; -C413COOOH = IGNORE ; -BIACETOH = IGNORE ; -CH3O2 = IGNORE ; -GLYOOA = IGNORE ; -HOC6H4NO2 = IGNORE ; -C312COPAN = IGNORE ; -DNPHENOOH = IGNORE ; -C516O2 = IGNORE ; -NBZQOOH = IGNORE ; -C721CHO = IGNORE ; -C4CODIAL = IGNORE ; -NC6PAN1 = IGNORE ; -O = IGNORE ; -BIACETO = IGNORE ; -C89OOH = IGNORE ; -C89CO2 = IGNORE ; -NC61CO3 = IGNORE ; -C5CO2OHPAN = IGNORE ; -H2 = IGNORE ; -EPXDLCO3H = IGNORE ; -NNCATECO = IGNORE ; -NC61CO3H = IGNORE ; -CHOCOCH2O2 = IGNORE ; -C614CO = IGNORE ; -DNPHENO = IGNORE ; -H3C25C5CHO = IGNORE ; -NA = IGNORE ; -C4CO2DCO3H = IGNORE ; -C813OH = IGNORE ; -MALDIALPAN = IGNORE ; -CH3CO2H = IGNORE ; -C89CO2H = IGNORE ; -BZEMUCOOH = IGNORE ; -C717O = IGNORE ; -PBZQONE = IGNORE ; -NPHEN1O = IGNORE ; -C614OOH = IGNORE ; -CO23C3CHO = IGNORE ; -HMVKAO = IGNORE ; -HCOCH2CO3H = IGNORE ; -PERPINONIC = IGNORE ; -CO13C4CHO = IGNORE ; -C812O = IGNORE ; -C85O = IGNORE ; -NCATECOOH = IGNORE ; -H1C23C4O = IGNORE ; -NC4DCO2 = IGNORE ; -H3C2C4PAN = IGNORE ; -BZOBIPEROH = IGNORE ; -C106OH = IGNORE ; -CHOCOCH2O = IGNORE ; -C621O2 = IGNORE ; -C720NO3 = IGNORE ; -HCOCOHPAN = IGNORE ; -C108OOH = IGNORE ; -C920O = IGNORE ; -H3C2C4CO3H = IGNORE ; -BZBIPER2OH = IGNORE ; -C89OH = IGNORE ; -C511O2 = IGNORE ; -C721CO3H = IGNORE ; -CO13C3CO2H = IGNORE ; -NORPINIC = IGNORE ; -C5DIALO = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong. - } -#INLINE F90_RCONST - !USE constants - !end of USE statements - ! - ! start of executable statements - RO2 = & - C(ind_APINAO2) + C(ind_APINBO2) + C(ind_APINCO2) + & - C(ind_BIACETO2) + C(ind_BZBIPERO2) + C(ind_BZEMUCCO3) + & - C(ind_BZEMUCO2) + C(ind_BZFUO2) + C(ind_C106O2) + & - C(ind_C107O2) + C(ind_C108O2) + C(ind_C109O2) + & - C(ind_C312COCO3) + C(ind_C3DIALO2) + C(ind_C44O2) + & - C(ind_C4CO2DBCO3) + C(ind_C511O2) + C(ind_C514O2) + & - C(ind_C516O2) + C(ind_C5CO2OHCO3) + C(ind_C5DIALO2) + & - C(ind_C614O2) + C(ind_C621O2) + C(ind_C6H5O2) + & - C(ind_C716O2) + C(ind_C717O2) + C(ind_C719O2) + & - C(ind_C720O2) + C(ind_C721CO3) + C(ind_C721O2) + & - C(ind_C722O2) + C(ind_C810O2) + C(ind_C811CO3) + & - C(ind_C811O2) + C(ind_C812O2) + C(ind_C813O2) + & - C(ind_C85CO3) + C(ind_C85O2) + C(ind_C86O2) + & - C(ind_C89CO3) + C(ind_C89O2) + C(ind_C920CO3) + & - C(ind_C920O2) + C(ind_C921O2) + C(ind_C922O2) + & - C(ind_C96CO3) + C(ind_C96O2) + C(ind_C97O2) + & - C(ind_C98O2) + C(ind_CATEC1O2) + C(ind_CH3CO3) + & - C(ind_CH3COCH2O2) + C(ind_CH3O2) + C(ind_CHOC3COCO3) + & - C(ind_CHOC3COO2) + C(ind_CHOCOCH2O2) + C(ind_CO235C6CO3) + & - C(ind_CO235C6O2) + C(ind_CO23C4CO3) + C(ind_CO2H3CO3) + & - C(ind_DNPHENO2) + C(ind_EPXDLCO3) + C(ind_H1C23C4CO3) + & - C(ind_H1C23C4O2) + C(ind_H3C25C6CO3) + C(ind_H3C25C6O2) + & - C(ind_H3C2C4CO3) + C(ind_HCOCH2CO3) + C(ind_HCOCH2O2) + & - C(ind_HCOCO3) + C(ind_HCOCOHCO3) + C(ind_HMVKAO2) + & - C(ind_HOCH2CO3) + C(ind_MALANHYO2) + C(ind_MALDIALCO3) + & - C(ind_MALDIALO2) + C(ind_NAPINAO2) + C(ind_NAPINBO2) + & - C(ind_NBZFUO2) + C(ind_NBZQO2) + C(ind_NC101O2) + & - C(ind_NC102O2) + C(ind_NC61CO3) + C(ind_NC71O2) + & - C(ind_NC72O2) + C(ind_NCATECO2) + C(ind_NDNPHENO2) + & - C(ind_NNCATECO2) + C(ind_NPHEN1O2) + C(ind_NPHENO2) + & - C(ind_PBZQO2) + C(ind_PHENO2) + C(ind_PINALO2) - -KRO2NO = 2.7D-12*EXP(360/TEMP) ; -KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ; -KAPHO2 = 5.2D-13*EXP(980/TEMP) ; -KAPNO = 7.5D-12*EXP(290/TEMP) ; -KRO2NO3 = 2.3D-12 ; -KNO3AL = 1.44D-12*EXP(-1862/TEMP) ; -KDEC = 1.00D+06 ; -KROPRIM = 2.50D-14*EXP(-300/TEMP) ; -KROSEC = 2.50D-14*EXP(-300/TEMP) ; -KCH3O2 = 1.03D-13*EXP(365/TEMP) ; -K298CH3O2 = 3.5D-13 ; -K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ; -KD0 = 1.10D-05*M*EXP(-10100/TEMP) ; -KDI = 1.90D17*EXP(-14100/TEMP) ; -KRD = KD0/KDI ; -FCD = 0.30 ; -NCD = 0.75-1.27*(LOG10(FCD)) ; -FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) ; -KBPAN = (KD0*KDI)*FD/(KD0+KDI) ; -KC0 = 3.28D-28*M*(TEMP/300)**-6.87 ; -KCI = 1.125D-11*(TEMP/300)**-1.105 ; -KRC = KC0/KCI ; -FCC = 0.30 ; -NC = 0.75-1.27*(LOG10(FCC)) ; -FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) ; -KFPAN = (KC0*KCI)*FC/(KC0+KCI) ; -K10 = 1.0D-31*M*(TEMP/300)**-1.6 ; -K1I = 5.0D-11*(TEMP/300)**-0.3 ; -KR1 = K10/K1I ; -FC1 = 0.85 ; -NC1 = 0.75-1.27*(LOG10(FC1)) ; -F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) ; -KMT01 = (K10*K1I)*F1/(K10+K1I) ; -K20 = 1.3D-31*M*(TEMP/300)**-1.5 ; -K2I = 2.3D-11*(TEMP/300)**0.24 ; -KR2 = K20/K2I ; -FC2 = 0.6 ; -NC2 = 0.75-1.27*(LOG10(FC2)) ; -F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) ; -KMT02 = (K20*K2I)*F2/(K20+K2I) ; -K30 = 3.6D-30*M*(TEMP/300)**-4.1 ; -K3I = 1.9D-12*(TEMP/300)**0.2 ; -KR3 = K30/K3I ; -FC3 = 0.35 ; -NC3 = 0.75-1.27*(LOG10(FC3)) ; -F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) ; -KMT03 = (K30*K3I)*F3/(K30+K3I) ; -K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) ; -K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) ; -KR4 = K40/K4I ; -FC4 = 0.35 ; -NC4 = 0.75-1.27*(LOG10(FC4)) ; -F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) ; -KMT04 = (K40*K4I)*F4/(K40+K4I) ; -KMT05 = 1.44D-13*(1+(M/4.2D+19)) ; -KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ; -K70 = 7.4D-31*M*(TEMP/300)**-2.4 ; -K7I = 3.3D-11*(TEMP/300)**-0.3 ; -KR7 = K70/K7I ; -FC7 = 0.81 ; -NC7 = 0.75-1.27*(LOG10(FC7)) ; -F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) ; -KMT07 = (K70*K7I)*F7/(K70+K7I) ; -K80 = 3.2D-30*M*(TEMP/300)**-4.5 ; -K8I = 3.0D-11 ; -KR8 = K80/K8I ; -FC8 = 0.41 ; -NC8 = 0.75-1.27*(LOG10(FC8)) ; -F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) ; -KMT08 = (K80*K8I)*F8/(K80+K8I) ; -K90 = 1.4D-31*M*(TEMP/300)**-3.1 ; -K9I = 4.0D-12 ; -KR9 = K90/K9I ; -FC9 = 0.4 ; -NC9 = 0.75-1.27*(LOG10(FC9)) ; -F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) ; -KMT09 = (K90*K9I)*F9/(K90+K9I) ; -K100 = 4.10D-05*M*EXP(-10650/TEMP) ; -K10I = 6.0D+15*EXP(-11170/TEMP) ; -KR10 = K100/K10I ; -FC10 = 0.4 ; -NC10 = 0.75-1.27*(LOG10(FC10)) ; -F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) ; -KMT10 = (K100*K10I)*F10/(K100+K10I) ; -K1 = 2.40D-14*EXP(460/TEMP) ; -K3 = 6.50D-34*EXP(1335/TEMP) ; -K4 = 2.70D-17*EXP(2199/TEMP) ; -K2 = (K3*M)/(1+(K3*M/K4)) ; -KMT11 = K1 + K2 ; -K120 = 2.5D-31*M*(TEMP/300)**-2.6 ; -K12I = 2.0D-12 ; -KR12 = K120/K12I ; -FC12 = 0.53 ; -NC12 = 0.75-1.27*(LOG10(FC12)) ; -F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) ; -KMT12 = (K120*K12I*F12)/(K120+K12I) ; -K130 = 2.5D-30*M*(TEMP/300)**-5.5 ; -K13I = 1.8D-11 ; -KR13 = K130/K13I ; -FC13 = 0.36 ; -NC13 = 0.75-1.27*(LOG10(FC13)) ; -F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) ; -KMT13 = (K130*K13I)*F13/(K130+K13I) ; -K140 = 9.0D-5*EXP(-9690/TEMP)*M ; -K14I = 1.1D+16*EXP(-10560/TEMP) ; -KR14 = K140/K14I ; -FC14 = 0.36 ; -NC14 = 0.75-1.27*(LOG10(FC14)) ; -F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) ; -KMT14 = (K140*K14I)*F14/(K140+K14I) ; -K150 = 8.6D-29*M*(TEMP/300)**-3.1 ; -K15I = 9.0D-12*(TEMP/300)**-0.85 ; -KR15 = K150/K15I ; -FC15 = 0.48 ; -NC15 = 0.75-1.27*(LOG10(FC15)) ; -F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) ; -KMT15 = (K150*K15I)*F15/(K150+K15I) ; -K160 = 8D-27*M*(TEMP/300)**-3.5 ; -K16I = 3.0D-11*(TEMP/300)**-1 ; -KR16 = K160/K16I ; -FC16 = 0.5 ; -NC16 = 0.75-1.27*(LOG10(FC16)) ; -F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) ; -KMT16 = (K160*K16I)*F16/(K160+K16I) ; -K170 = 5.0D-30*M*(TEMP/300)**-1.5 ; -K17I = 1.0D-12 ; -KR17 = K170/K17I ; -FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) ; -NC17 = 0.75-1.27*(LOG10(FC17)) ; -F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) ; -KMT17 = (K170*K17I*F17)/(K170+K17I) ; -KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) ; -KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M ; -KPPNI = 8.3D+16*EXP(-13940/TEMP) ; -KRPPN = KPPN0/KPPNI ; -FCPPN = 0.36 ; -NCPPN = 0.75-1.27*(LOG10(FCPPN)) ; -FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) ; -KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) ; -KRO2 = 1.26D-12*RO2 ; -KNO3 = KRO2NO3*NO3 ; - -CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) - #ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS - -# MCM (benzene, methane, alpha-pinene) starts -{1.} O = O3 : 5.6D-34*N2*(TEMP/300)**-2.6*O2+6.0D-34*O2*(TEMP/300)**-2.6*O2 ; -{2.} O + O3 = : 8.0D-12*EXP(-2060/TEMP) ; -{3.} O + NO = NO2 : KMT01 ; -{4.} O + NO2 = NO : 5.5D-12*EXP(188/TEMP) ; -{5.} O + NO2 = NO3 : KMT02 ; -{6.} O1D = O : 3.2D-11*EXP(67/TEMP)*O2+2.0D-11*EXP(130/TEMP)*N2 ; -{7.} NO + O3 = NO2 : 1.4D-12*EXP(-1310/TEMP) ; -{8.} NO2 + O3 = NO3 : 1.4D-13*EXP(-2470/TEMP) ; -{9.} NO + NO = NO2 + NO2 : 3.3D-39*EXP(530/TEMP)*O2 ; -{10.} NO + NO3 = NO2 + NO2 : 1.8D-11*EXP(110/TEMP) ; -{11.} NO2 + NO3 = NO + NO2 : 4.50D-14*EXP(-1260/TEMP) ; -{12.} NO2 + NO3 = N2O5 : KMT03 ; -{13.} O1D = OH + OH : 2.14D-10*H2O ; -{14.} OH + O3 = HO2 : 1.70D-12*EXP(-940/TEMP) ; -{15.} OH + H2 = HO2 : 7.7D-12*EXP(-2100/TEMP) ; -{16.} OH + CO = HO2 : KMT05 ; -{17.} OH + H2O2 = HO2 : 2.9D-12*EXP(-160/TEMP) ; -{18.} HO2 + O3 = OH : 2.03D-16*(TEMP/300)**4.57*EXP(693/TEMP) ; -{19.} OH + HO2 = : 4.8D-11*EXP(250/TEMP) ; -{20.} HO2 + HO2 = H2O2 : 2.20D-13*KMT06*EXP(600/TEMP)+1.90D-33*M*KMT06*EXP(980/TEMP) ; -{21.} OH + NO = HONO : KMT07 ; -{22.} OH + NO2 = HNO3 : KMT08 ; -{23.} OH + NO3 = HO2 + NO2 : 2.0D-11 ; -{24.} HO2 + NO = OH + NO2 : 3.45D-12*EXP(270/TEMP) ; -{25.} HO2 + NO2 = HO2NO2 : KMT09 ; -{26.} OH + HO2NO2 = NO2 : 3.2D-13*EXP(690/TEMP)*1.0 ; -{27.} HO2 + NO3 = OH + NO2 : 4.0D-12 ; -{28.} OH + HONO = NO2 : 2.5D-12*EXP(260/TEMP) ; -{29.} OH + HNO3 = NO3 : KMT11 ; -{30.} O + SO2 = SO3 : 4.0D-32*EXP(-1000/TEMP)*M ; -{31.} OH + SO2 = HSO3 : KMT12 ; -{32.} HSO3 = HO2 + SO3 : 1.3D-12*EXP(-330/TEMP)*O2 ; -{33.} HNO3 = NA : 6.00D-06 ; -{34.} N2O5 = NA + NA : 4.00D-04 ; -{35.} SO3 = SA : 1.20D-15*H2O ; -{36.} O3 = O1D : J(1) ; -{37.} O3 = O : J(2) ; -{38.} H2O2 = OH + OH : J(3) ; -{39.} NO2 = NO + O : J(4) ; -{40.} NO3 = NO : J(5) ; -{41.} NO3 = NO2 + O : J(6) ; -{42.} HONO = OH + NO : J(7) ; -{43.} HNO3 = OH + NO2 : J(8) ; -{44.} N2O5 = NO2 + NO3 : KMT04 ; -{45.} HO2NO2 = HO2 + NO2 : KMT10 ; -{46.} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; -{47.} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; -# note that APINOOA reactions are contained below in PRAM, -# with adjustments made to branching ratios to accommodate -# the PRAM reaction -{48.} APINENE + O3 = APINOOA : 8.05D-16*EXP(-640/TEMP)*0.6 ; -{49.} APINENE + O3 = APINOOB : 8.05D-16*EXP(-640/TEMP)*0.4 ; -# note that branching ratios are adjusted to allow for the -# APINENE reaction(s) in PRAM -{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.558 ; -{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.344 ; -{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.073 ; -{53.} CL + CH4 = CH3O2 : 6.6D-12*EXP(-1240/TEMP) ; -{54.} OH + CH4 = CH3O2 : 1.85D-12*EXP(-1690/TEMP) ; -{55.} BENZENE + OH = BZBIPERO2 : 2.3D-12*EXP(-190/TEMP)*0.352 ; -{56.} BENZENE + OH = BZEPOXMUC + HO2 : 2.3D-12*EXP(-190/TEMP)*0.118 ; -{57.} BENZENE + OH = PHENOL + HO2 : 2.3D-12*EXP(-190/TEMP)*0.53 ; -{58.} NAPINAO2 + HO2 = NAPINAOOH : KRO2HO2*0.914 ; -{59.} NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; -{60.} NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; -{61.} NAPINAO2 = APINBNO3 : 6.70D-15*0.1*RO2 ; -{62.} NAPINAO2 = NAPINAO : 6.70D-15*0.9*RO2 ; -{63.} NAPINBO2 + HO2 = NAPINBOOH : KRO2HO2*0.914 ; -{64.} NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; -{65.} NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; -{66.} NAPINBO2 = APINANO3 : 2.50D-13*0.1*RO2 ; -{67.} NAPINBO2 = NAPINBO : 2.50D-13*0.8*RO2 ; -{68.} NAPINBO2 = NC101CO : 2.50D-13*0.1*RO2 ; -{71.} APINOOB = APINBOO : KDEC*0.50 ; -{72.} APINOOB = C96O2 + OH + CO : KDEC*0.50 ; -{73.} APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; -{74.} APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; -{75.} APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; -{76.} APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; -{77.} APINAO2 = APINAO : 9.20D-14*RO2*0.7 ; -{78.} APINAO2 = APINBOH : 9.20D-14*RO2*0.3 ; -{79.} APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; -{80.} APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; -{81.} APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; -{82.} APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; -{83.} APINBO2 = APINBCO : 8.80D-13*RO2*0.2 ; -{84.} APINBO2 = APINBO : 8.80D-13*RO2*0.6 ; -{85.} APINBO2 = APINBOH : 8.80D-13*RO2*0.2 ; -{86.} APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; -{87.} APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; -{88.} APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; -{89.} APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; -{90.} APINCO2 = APINCO : 6.70D-15*RO2*0.7 ; -{91.} APINCO2 = APINCOH : 6.70D-15*RO2*0.3 ; -{92.} CH3O2 + HO2 = CH3OOH : 3.8D-13*EXP(780/TEMP)*(1-1/(1+498*EXP(-1160/TEMP))) ; -{93.} CH3O2 + HO2 = HCHO : 3.8D-13*EXP(780/TEMP)*(1/(1+498*EXP(-1160/TEMP))) ; -{94.} CH3O2 + NO = CH3NO3 : 2.3D-12*EXP(360/TEMP)*0.001 ; -{95.} CH3O2 + NO = CH3O + NO2 : 2.3D-12*EXP(360/TEMP)*0.999 ; -{96.} CH3O2 + NO2 = CH3O2NO2 : KMT13 ; -{97.} CH3O2 + NO3 = CH3O + NO2 : 1.2D-12 ; -{98.} CH3O2 = CH3O : 2*KCH3O2*RO2*7.18*EXP(-885/TEMP) ; -{99.} CH3O2 = CH3OH : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; -{100.} CH3O2 = HCHO : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; -{101.} BZBIPERO2 + HO2 = BZBIPEROOH : KRO2HO2*0.770 ; -{102.} BZBIPERO2 + NO = BZBIPERNO3 : KRO2NO*0.082 ; -{103.} BZBIPERO2 + NO = NO2 + BZBIPERO : KRO2NO*0.918 ; -{104.} BZBIPERO2 + NO3 = NO2 + BZBIPERO : KRO2NO3 ; -{105.} BZBIPERO2 = BZBIPER2OH : 8.80D-13*RO2*0.2 ; -{106.} BZBIPERO2 = BZBIPERO : 8.80D-13*RO2*0.6 ; -{107.} BZBIPERO2 = BZOBIPEROH : 8.80D-13*RO2*0.2 ; -{108.} BZEPOXMUC + NO3 = BZEMUCCO3 + HNO3 : 2*KNO3AL*2.75 ; -{109.} BZEPOXMUC + O3 = EPXC4DIAL + GLYOOA : 2.00D-18 ; -{110.} BZEPOXMUC + OH = BZEMUCCO3 : 6.08D-11*0.31 ; -{111.} BZEPOXMUC + OH = BZEMUCO2 : 6.08D-11*0.69 ; -{112.} BZEPOXMUC = C5DIALO2 + HO2 + CO : J(4)*0.1*0.5 ; -{113.} BZEPOXMUC = MALDIAL + HO2 + CO + HO2 + CO : J(4)*0.1*0.5 ; -{114.} PHENOL + NO3 = C6H5O + HNO3 : 3.8D-12*0.742 ; -{115.} PHENOL + NO3 = NPHENO2 : 3.8D-12*0.258 ; -{116.} PHENOL + OH = C6H5O : 4.7D-13*EXP(1220/TEMP)*0.06 ; -{117.} PHENOL + OH = CATECHOL + HO2 : 4.7D-13*EXP(1220/TEMP)*0.8 ; -{118.} PHENOL + OH = PHENO2 : 4.7D-13*EXP(1220/TEMP)*0.14 ; -{119.} NAPINAOOH + OH = NAPINAO2 : 6.87D-12 ; -{120.} NAPINAOOH = NAPINAO + OH : J(41) ; -{121.} NAPINAO = PINAL + NO2 : KDEC ; -{122.} APINBNO3 + OH = APINBCO + NO2 : 3.64D-12 ; -{123.} NAPINBOOH + OH = NAPINBO2 : 1.90D-12*EXP(190/TEMP) ; -{124.} NAPINBOOH + OH = NC101CO + OH : 1.23D-11 ; -{125.} NAPINBOOH = NAPINBO + OH : J(41) ; -{126.} NAPINBO = NC101CO + HO2 : KROSEC*O2 ; -{127.} NAPINBO = PINAL + NO2 : 4.00D+05 ; -{128.} APINANO3 + OH = PINAL + NO2 : 5.50D-12 ; -{129.} NC101CO + OH = NC101O2 : 5.55D-12 ; -{130.} NC101CO = C96CO3 + NO2 : J(55) ; -{131.} C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; -{132.} C107O2 + NO = C107O + NO2 : KRO2NO ; -{133.} C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; -{134.} C107O2 = C107O : 9.20D-14*0.7*RO2 ; -{135.} C107O2 = C107OH : 9.20D-14*0.3*RO2 ; -{136.} C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; -{137.} C109O2 + NO = C109O + NO2 : KRO2NO ; -{138.} C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; -{139.} C109O2 = C109CO : 2.00D-12*RO2*0.05 ; -{140.} C109O2 = C109O : 2.00D-12*RO2*0.90 ; -{141.} C109O2 = C109OH : 2.00D-12*RO2*0.05 ; -{142.} APINBOO + CO = PINAL : 1.20D-15 ; -{143.} APINBOO + NO = PINAL + NO2 : 1.00D-14 ; -{144.} APINBOO + NO2 = PINAL + NO3 : 1.00D-15 ; -{145.} APINBOO + SO2 = PINAL + SO3 : 7.00D-14 ; -{146.} APINBOO = PINAL + H2O2 : 1.40D-17*H2O ; -{147.} APINBOO = PINONIC : 2.00D-18*H2O ; -{148.} C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; -{149.} C96O2 + NO = C96NO3 : KRO2NO*0.157 ; -{150.} C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; -{151.} C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; -{152.} C96O2 = C96O : 1.30D-12*0.6*RO2 ; -{153.} C96O2 = C96OH : 1.30D-12*0.2*RO2 ; -{154.} C96O2 = NORPINAL : 1.30D-12*0.2*RO2 ; -{155.} APINAOOH + OH = APINAO2 : 1.83D-11 ; -{156.} APINAOOH = APINAO + OH : J(41) ; -{157.} APINAO = PINAL + HO2 : KDEC ; -{158.} APINBOH + OH = APINBCO + HO2 : 1.49D-11 ; -{159.} APINBOOH + OH = APINBCO + OH : 3.28D-11 ; -{160.} APINBOOH = APINBO + OH : J(41) ; -{161.} APINBO = PINAL + HO2 : KDEC ; -{162.} APINBCO + OH = C96CO3 : 8.18D-12 ; -{163.} APINCOOH + OH = APINCO2 : 1.03D-10 ; -{164.} APINCOOH = APINCO + OH : J(41) ; -{165.} APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87D-11 ; -{166.} APINCNO3 = APINCO + NO2 : J(55) ; -{167.} APINCO = CH3COCH3 + C720O2 : KDEC ; -{168.} APINCOH + OH = APINCO : 9.91D-11 ; -{169.} CH3OOH = CH3O + OH : J(41) ; -{170.} OH + CH3OOH = CH3O2 : 5.3D-12*EXP(190/TEMP)*0.6 ; -{171.} OH + CH3OOH = HCHO + OH : 5.3D-12*EXP(190/TEMP)*0.4 ; -{172.} HCHO = CO + HO2 + HO2 : J(11) ; -{173.} HCHO = H2 + CO : J(12) ; -{174.} NO3 + HCHO = HNO3 + CO + HO2 : 5.5D-16 ; -{175.} OH + HCHO = HO2 + CO : 5.4D-12*EXP(135/TEMP) ; -{176.} CH3NO3 = CH3O + NO2 : J(51) ; -{177.} OH + CH3NO3 = HCHO + NO2 : 4.0D-13*EXP(-845/TEMP) ; -{178.} CH3O = HCHO + HO2 : 7.2D-14*EXP(-1080/TEMP)*O2 ; -{179.} CH3O2NO2 = CH3O2 + NO2 : KMT14 ; -{180.} CH3OH + OH = HO2 + HCHO : 2.85D-12*EXP(-345/TEMP) ; -{181.} BZBIPEROOH + OH = BZOBIPEROH + OH : 9.77D-11 ; -{182.} BZBIPEROOH = BZBIPERO + OH : J(41) ; -{183.} BZBIPERNO3 + OH = BZOBIPEROH + NO2 : 7.30D-11 ; -{184.} BZBIPERNO3 = BZBIPERO + NO2 : J(54) ; -{185.} BZBIPERO = GLYOX + BZFUONE + HO2 : KDEC*0.50 ; -{186.} BZBIPERO = GLYOX + MALDIAL + HO2 : KDEC*0.50 ; -{187.} BZBIPER2OH + OH = BZOBIPEROH + HO2 : 1.21D-10 ; -{188.} BZOBIPEROH + OH = MALDIALCO3 + GLYOX : 8.16D-11 ; -{189.} BZOBIPEROH = MALDIALCO3 + GLYOX + HO2 : J(22) ; -{190.} BZEMUCCO3 + HO2 = BZEMUCCO2H + O3 : KAPHO2*0.15 ; -{191.} BZEMUCCO3 + HO2 = BZEMUCCO3H : KAPHO2*0.41 ; -{192.} BZEMUCCO3 + HO2 = C5DIALO2 + OH : KAPHO2*0.44 ; -{193.} BZEMUCCO3 + NO = C5DIALO2 + NO2 : KAPNO ; -{194.} BZEMUCCO3 + NO2 = BZEMUCPAN : KFPAN ; -{195.} BZEMUCCO3 + NO3 = C5DIALO2 + NO2 : KRO2NO3*1.74 ; -{196.} BZEMUCCO3 = BZEMUCCO2H : 1.00D-11*RO2*0.3 ; -{197.} BZEMUCCO3 = C5DIALO2 : 1.00D-11*RO2*0.7 ; -{198.} EPXC4DIAL + NO3 = EPXDLCO3 + HNO3 : 2*KNO3AL*4.0 ; -{199.} EPXC4DIAL + OH = EPXDLCO3 : 4.32D-11 ; -{200.} EPXC4DIAL = C3DIALO2 + CO + HO2 : J(17)*2 ; -{201.} GLYOOA = GLYOO : KDEC*0.18 ; -{202.} GLYOOA = HCHO : KDEC*0.125 ; -{203.} GLYOOA = HO2 + HO2 + CO : KDEC*0.125 ; -{204.} GLYOOA = OH + HO2 + CO + CO : KDEC*0.57 ; -{205.} BZEMUCO2 + HO2 = BZEMUCOOH : KRO2HO2*0.77 ; -{206.} BZEMUCO2 + NO = BZEMUCNO3 : KRO2NO*0.105 ; -{207.} BZEMUCO2 + NO = BZEMUCO + NO2 : KRO2NO*0.895 ; -{208.} BZEMUCO2 + NO3 = BZEMUCO + NO2 : KRO2NO3 ; -{209.} BZEMUCO2 = BZEMUCCO : 8.80D-13*0.2*RO2 ; -{210.} BZEMUCO2 = BZEMUCO : 8.80D-13*0.6*RO2 ; -{211.} BZEMUCO2 = BZEMUCOH : 8.80D-13*0.2*RO2 ; -{212.} C5DIALO2 + HO2 = C5DIALOOH : KRO2HO2*0.706 ; -{213.} C5DIALO2 + NO = C5DIALO + NO2 : KRO2NO ; -{214.} C5DIALO2 + NO3 = C5DIALO + NO2 : KRO2NO3 ; -{215.} C5DIALO2 = C5DIALCO : 8.80D-13*RO2*0.2 ; -{216.} C5DIALO2 = C5DIALO : 8.80D-13*RO2*0.6 ; -{217.} C5DIALO2 = C5DIALOH : 8.80D-13*RO2*0.2 ; -{218.} MALDIAL + NO3 = MALDIALCO3 + HNO3 : 2*KNO3AL*2.0 ; -{219.} MALDIAL + O3 = GLYOX + GLYOOA : 2.00D-18 ; -{220.} MALDIAL + OH = MALDIALCO3 : 5.20D-11*0.83 ; -{221.} MALDIAL + OH = MALDIALO2 : 5.20D-11*0.17 ; -{222.} MALDIAL = BZFUONE : J(4)*0.14*0.4 ; -{223.} MALDIAL = MALDIALCO3 + HO2 : J(4)*0.14*0.6 ; -{224.} C6H5O + NO2 = HOC6H4NO2 : 2.08D-12 ; -{225.} C6H5O + O3 = C6H5O2 : 2.86D-13 ; -{226.} NPHENO2 + HO2 = NPHENOOH : KRO2HO2*0.770 ; -{227.} NPHENO2 + NO = NPHENO + NO2 : KRO2NO ; -{228.} NPHENO2 + NO3 = NPHENO + NO2 : KRO2NO3 ; -{229.} NPHENO2 = NPHENO : 8.00D-13*RO2*0.7 ; -{230.} NPHENO2 = NPHENOH : 8.00D-13*RO2*0.3 ; -{231.} CATECHOL + NO3 = CATEC1O + HNO3 : 9.9D-11 ; -{232.} CATECHOL + O3 = CATECOOA : 9.2D-18 ; -{233.} CATECHOL + OH = CATEC1O : 1.0D-10 ; -{234.} PHENO2 + HO2 = PHENOOH : KRO2HO2*0.770 ; -{235.} PHENO2 + NO = PHENO + NO2 : KRO2NO ; -{236.} PHENO2 + NO3 = PHENO + NO2 : KRO2NO3 ; -{237.} PHENO2 = PHENO : 8.00D-13*RO2*0.7 ; -{238.} PHENO2 = PHENOH : 8.00D-13*RO2*0.3 ; -{239.} PINAL + NO3 = C96CO3 + HNO3 : 2.0D-14 ; -{240.} PINAL + OH = C96CO3 : 5.2D-12*EXP(600/TEMP)*0.772 ; -{241.} PINAL + OH = PINALO2 : 5.2D-12*EXP(600/TEMP)*0.228 ; -{242.} PINAL = C96O2 + CO + HO2 : J(15) ; -{243.} NC101O2 + HO2 = NC101OOH : KRO2HO2*0.914 ; -{244.} NC101O2 + NO = NC101O + NO2 : KRO2NO ; -{245.} NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; -{246.} NC101O2 = NC101O : 6.70D-15*RO2 ; -{247.} C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; -{248.} C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; -{249.} C96CO3 + HO2 = PINONIC + O3 : KAPHO2*0.15 ; -{250.} C96CO3 + NO = C96O2 + NO2 : KAPNO ; -{251.} C96CO3 + NO2 = C10PAN2 : KFPAN ; -{252.} C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; -{253.} C96CO3 = C96O2 : 1.00D-11*0.7*RO2 ; -{254.} C96CO3 = PINONIC : 1.00D-11*0.3*RO2 ; -{255.} C107OOH + OH = C107O2 : 3.01D-11 ; -{256.} C107OOH = C107O + OH : J(41)+J(15) ; -{257.} C107O = C108O2 : KDEC ; -{258.} C107OH + OH = C107O : 2.66D-11 ; -{259.} C107OH = C107O + HO2 : J(15) ; -{260.} C109OOH + OH = C109CO + OH : 5.47D-11 ; -{261.} C109OOH = C109O + OH : J(41)+J(15) ; -{262.} C109OOH = C89CO3 + HCHO + OH : J(22) ; -{263.} C109O = C89CO3 + HCHO : KDEC*0.80 ; -{264.} C109O = C920CO3 : KDEC*0.20 ; -{265.} C109CO + OH = C89CO3 + CO : 5.47D-11 ; -{266.} C109CO = C89CO3 + CO + HO2 : J(34)+J(15) ; -{267.} C109OH + OH = C109CO + HO2 : 4.45D-11 ; -{268.} C109OH = C89CO3 + HCHO + HO2 : J(22) ; -{269.} C109OH = C920O2 + CO + HO2 : J(15) ; -{270.} PINONIC + OH = C96O2 : 6.65D-12 ; -{271.} PINONIC = C96O2 + HO2 : J(22) ; -{272.} C96OOH + OH = C96O2 : 1.90D-12*EXP(190/TEMP) ; -{273.} C96OOH + OH = NORPINAL + OH : 1.30D-11 ; -{274.} C96OOH = C96O + OH : J(41)+J(22) ; -{275.} C96NO3 + OH = NORPINAL + NO2 : 2.88D-12 ; -{276.} C96NO3 = C96O + NO2 : J(53)+J(22) ; -{277.} C96O = C97O2 : 4.20D+10*EXP(-3523/TEMP) ; -{278.} C96OH + OH = NORPINAL + HO2 : 7.67D-12 ; -{279.} C96OH = C96O + HO2 : J(22) ; -{280.} NORPINAL + NO3 = C85CO3 + HNO3 : KNO3AL*8.5 ; -{281.} NORPINAL + OH = C85CO3 : 2.64D-11 ; -{282.} NORPINAL = C85O2 + CO + HO2 : J(15) ; -{283.} CH3COCH3 + OH = CH3COCH2O2 : 8.8D-12*EXP(-1320/TEMP) + 1.7D-14*EXP(423/TEMP) ; -{284.} CH3COCH3 = CH3CO3 + CH3O2 : J(21) ; -{285.} HCC7CO + OH = C719O2 : 1.19D-10 ; -{286.} C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; -{287.} C720O2 + NO = C720NO3 : KRO2NO*0.278 ; -{288.} C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; -{289.} C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; -{290.} C720O2 = C720O : 2.50D-13*RO2*0.6 ; -{291.} C720O2 = C720OH : 2.50D-13*RO2*0.2 ; -{292.} C720O2 = HCC7CO : 2.50D-13*RO2*0.2 ; -{293.} GLYOX = CO + CO + H2 : J(31) ; -{294.} GLYOX = CO + CO + HO2 + HO2 : J(33) ; -{295.} GLYOX = HCHO + CO : J(32) ; -{296.} NO3 + GLYOX = HCOCO + HNO3 : KNO3AL ; -{297.} OH + GLYOX = HCOCO : 3.1D-12*EXP(340/TEMP) ; -{298.} BZFUONE + NO3 = NBZFUO2 : 3.00D-13 ; -{299.} BZFUONE + O3 = BZFUONOOA : 2.20D-19 ; -{300.} BZFUONE + OH = BZFUO2 : 4.45D-11 ; -{301.} MALDIALCO3 + HO2 = MALDALCO2H + O3 : KAPHO2*0.15 ; -{302.} MALDIALCO3 + HO2 = MALDALCO3H : KAPHO2*0.41 ; -{303.} MALDIALCO3 + HO2 = MALDIALCO2 + OH : KAPHO2*0.44 ; -{304.} MALDIALCO3 + NO = MALDIALCO2 + NO2 : KAPNO ; -{305.} MALDIALCO3 + NO2 = MALDIALPAN : KFPAN ; -{306.} MALDIALCO3 + NO3 = MALDIALCO2 + NO2 : KRO2NO3*1.74 ; -{307.} MALDIALCO3 = MALDALCO2H : 1.00D-11*0.30*RO2 ; -{308.} MALDIALCO3 = MALDIALCO2 : 1.00D-11*0.70*RO2 ; -{309.} BZEMUCCO2H + OH = C5DIALO2 : 4.06D-11 ; -{310.} BZEMUCCO2H = C5DIALO2 + HO2 : J(18)+J(19) ; -{311.} BZEMUCCO3H + OH = BZEMUCCO3 : 4.37D-11 ; -{312.} BZEMUCCO3H = C5DIALO2 + OH : J(41)+J(18)+J(19) ; -{313.} BZEMUCPAN + OH = MALDIAL + CO + NO2 : 4.05D-11 ; -{314.} BZEMUCPAN = BZEMUCCO3 + NO2 : KBPAN ; -{315.} EPXDLCO3 + HO2 = C3DIALO2 + OH : KAPHO2*0.44 ; -{316.} EPXDLCO3 + HO2 = EPXDLCO2H + O3 : KAPHO2*0.15 ; -{317.} EPXDLCO3 + HO2 = EPXDLCO3H : KAPHO2*0.41 ; -{318.} EPXDLCO3 + NO = C3DIALO2 + NO2 : KAPNO ; -{319.} EPXDLCO3 + NO2 = EPXDLPAN : KFPAN ; -{320.} EPXDLCO3 + NO3 = C3DIALO2 + NO2 : KRO2NO3*1.74 ; -{321.} EPXDLCO3 = C3DIALO2 : 1.00D-11*RO2*0.7 ; -{322.} EPXDLCO3 = EPXDLCO2H : 1.00D-11*RO2*0.3 ; -{323.} C3DIALO2 + HO2 = C3DIALOOH : KRO2HO2*0.520 ; -{324.} C3DIALO2 + NO = C3DIALO + NO2 : KRO2NO ; -{325.} C3DIALO2 + NO3 = C3DIALO + NO2 : KRO2NO3 ; -{326.} C3DIALO2 = C32OH13CO : 8.80D-13*RO2*0.2 ; -{327.} C3DIALO2 = C33CO : 8.80D-13*RO2*0.2 ; -{328.} C3DIALO2 = C3DIALO : 8.80D-13*RO2*0.6 ; -{329.} GLYOO + CO = GLYOX : 1.2D-15 ; -{330.} GLYOO + NO = GLYOX + NO2 : 1.0D-14 ; -{331.} GLYOO + NO2 = GLYOX + NO3 : 1.0D-15 ; -{332.} GLYOO + SO2 = GLYOX + SO3 : 7.0D-14 ; -{333.} GLYOO = GLYOX + H2O2 : 6.0D-18*H2O ; -{334.} GLYOO = HCOCO2H : 1.0D-17*H2O ; -{335.} BZEMUCOOH + OH = BZEMUCCO + OH : 1.31D-10 ; -{336.} BZEMUCOOH = BZEMUCO + OH : J(41)+J(15)*2 ; -{337.} BZEMUCNO3 + OH = BZEMUCCO + NO2 : 4.38D-11 ; -{338.} BZEMUCNO3 = EPXC4DIAL + NO2 + GLYOX + HO2 : J(17) ; -{339.} BZEMUCO = C3DIALO2 + C32OH13CO : KDEC*0.5 ; -{340.} BZEMUCO = EPXC4DIAL + GLYOX + HO2 : KDEC*0.5 ; -{341.} BZEMUCCO + OH = EPXDLCO3 + GLYOX : 9.20D-11 ; -{342.} BZEMUCCO = HCOCOHCO3 + C3DIALO2 : J(15)*2+J(22) ; -{343.} BZEMUCOH + OH = BZEMUCCO + HO2 : 8.23D-11 ; -{344.} BZEMUCOH = BZEMUCO + HO2 : J(15)*2 ; -{345.} C5DIALOOH + OH = C5DIALCO + OH : 7.52D-11 ; -{346.} C5DIALOOH = C5DIALO + OH : J(41) ; -{347.} C5DIALOOH = MALDIAL + CO + HO2 + OH : J(18)+J(19) ; -{348.} C5DIALO = MALDIAL + CO + HO2 : KDEC ; -{349.} C5DIALCO + OH = MALDIALCO3 + CO : 4.90D-11 ; -{350.} C5DIALCO = MALDIALCO3 + CO + HO2 : J(34)+J(18)+J(19) ; -{351.} C5DIALOH + OH = C5DIALCO + HO2 : 7.75D-11 ; -{352.} C5DIALOH = MALDIAL + CO + HO2 + HO2 : J(18)+J(19) ; -{353.} MALDIALO2 + HO2 = MALDIALOOH : KRO2HO2*0.625 ; -{354.} MALDIALO2 + NO = MALDIALO + NO2 : KRO2NO ; -{355.} MALDIALO2 + NO3 = MALDIALO + NO2 : KRO2NO3 ; -{356.} MALDIALO2 = HOCOC4DIAL : 8.80D-13*0.20*RO2 ; -{357.} MALDIALO2 = HOHOC4DIAL : 8.80D-13*0.20*RO2 ; -{358.} MALDIALO2 = MALDIALO : 8.80D-13*0.60*RO2 ; -{359.} HOC6H4NO2 + NO3 = NPHEN1O + HNO3 : 9.00D-14 ; -{360.} HOC6H4NO2 + OH = NPHEN1O : 9.00D-13 ; -{361.} C6H5O2 + HO2 = C6H5OOH : KRO2HO2*0.770 ; -{362.} C6H5O2 + NO = C6H5O + NO2 : KRO2NO ; -{363.} C6H5O2 + NO3 = C6H5O + NO2 : KRO2NO3 ; -{364.} C6H5O2 = C6H5O : 2.50D-13*RO2 ; -{365.} NPHENOOH + OH = NPHENO2 : 1.07D-10 ; -{366.} NPHENOOH = MALDALCO2H + GLYOX + OH + NO2 : J(54) ; -{367.} NPHENOOH = NPHENO + OH : J(41) ; -{368.} NPHENO = MALDALCO2H + GLYOX + NO2 : KDEC ; -{369.} NPHENOH + OH = NPHENO : 1.04D-10 ; -{370.} NPHENOH = MALDALCO2H + GLYOX + HO2 + NO2 : J(54) ; -{371.} CATEC1O + NO2 = NCATECHOL : 2.08D-12 ; -{372.} CATEC1O + O3 = CATEC1O2 : 2.86D-13 ; -{373.} CATECOOA = MALDALCO2H + HCOCO2H + HO2 + OH : KDEC ; -{374.} PHENOOH + OH = PHENO2 : 1.16D-10 ; -{375.} PHENOOH = PHENO + OH : J(41) ; -{376.} PHENO = MALDALCO2H + GLYOX + HO2 : KDEC*0.71 ; -{377.} PHENO = PBZQONE + HO2 : KDEC*0.29 ; -{378.} PHENOH + OH = PHENO : 1.13D-10 ; -{379.} PINALO2 + HO2 = PINALOOH : KRO2HO2*0.914 ; -{380.} PINALO2 + NO = PINALNO3 : KRO2NO*0.050 ; -{381.} PINALO2 + NO = PINALO + NO2 : KRO2NO*0.950 ; -{382.} PINALO2 + NO3 = PINALO + NO2 : KRO2NO3 ; -{383.} PINALO2 = PINALO : 6.70D-15*0.7*RO2 ; -{384.} PINALO2 = PINALOH : 6.70D-15*0.3*RO2 ; -{385.} NC101OOH + OH = NC101O2 : 5.94D-12 ; -{386.} NC101OOH = NC101O + OH : J(41) ; -{387.} NC101O = NC102O2 : KDEC ; -{388.} PERPINONIC + OH = C96CO3 : 9.73D-12 ; -{389.} PERPINONIC = C96O2 + OH : J(41)+J(22) ; -{390.} C10PAN2 + OH = NORPINAL + CO + NO2 : 3.66D-12 ; -{391.} C10PAN2 = C96CO3 + NO2 : KBPAN ; -{392.} C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; -{393.} C108O2 + NO = C108NO3 : KRO2NO*0.125 ; -{394.} C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; -{395.} C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; -{396.} C108O2 = C108O : 6.70D-15*0.7*RO2 ; -{397.} C108O2 = C108OH : 6.70D-15*0.3*RO2 ; -{398.} C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; -{399.} C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; -{400.} C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; -{401.} C89CO3 + NO = C89CO2 + NO2 : KAPNO ; -{402.} C89CO3 + NO2 = C89PAN : KFPAN ; -{403.} C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; -{404.} C89CO3 = C89CO2 : 1.00D-11*RO2*0.7 ; -{405.} C89CO3 = C89CO2H : 1.00D-11*RO2*0.3 ; -{406.} C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; -{407.} C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; -{408.} C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; -{409.} C920CO3 + NO = C920O2 + NO2 : KAPNO ; -{410.} C920CO3 + NO2 = C920PAN : KFPAN ; -{411.} C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; -{412.} C920CO3 = C920O2 : 1.00D-11*RO2*0.7 ; -{413.} C920CO3 = HOPINONIC : 1.00D-11*RO2*0.3 ; -{414.} C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; -{415.} C920O2 + NO = C920O + NO2 : KRO2NO ; -{416.} C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; -{417.} C920O2 = C920O : 1.30D-12*RO2 ; -{418.} C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; -{419.} C97O2 + NO = C97O + NO2 : KRO2NO ; -{420.} C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; -{421.} C97O2 = C97O : 6.70D-15*0.7*RO2 ; -{422.} C97O2 = C97OH : 6.70D-15*0.3*RO2 ; -{423.} C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; -{424.} C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; -{425.} C85CO3 + NO = C85O2 + NO2 : KAPNO ; -{426.} C85CO3 + NO2 = C9PAN2 : KFPAN ; -{427.} C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; -{428.} C85CO3 = C85O2 : 1.00D-11*RO2 ; -{429.} C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; -{430.} C85O2 + NO = C85O + NO2 : KRO2NO ; -{431.} C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; -{432.} C85O2 = C85O : 6.70D-15*RO2 ; -{433.} CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36D-13*EXP(1250/TEMP)*0.15 ; -{434.} CH3COCH2O2 + HO2 = HYPERACET : 1.36D-13*EXP(1250/TEMP)*0.85 ; -{435.} CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; -{436.} CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; -{437.} CH3COCH2O2 = ACETOL : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; -{438.} CH3COCH2O2 = CH3COCH2O : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.6 ; -{439.} CH3COCH2O2 = MGLYOX : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; -{440.} CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; -{441.} CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; -{442.} CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; -{443.} CH3CO3 + NO = NO2 + CH3O2 : 7.5D-12*EXP(290/TEMP) ; -{444.} CH3CO3 + NO2 = PAN : KFPAN ; -{445.} CH3CO3 + NO3 = NO2 + CH3O2 : 4.0D-12 ; -{446.} CH3CO3 = CH3CO2H : 1.00D-11*0.3*RO2 ; -{447.} CH3CO3 = CH3O2 : 1.00D-11*0.7*RO2 ; -{448.} C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; -{449.} C719O2 + NO = C719NO3 : KRO2NO*0.042 ; -{450.} C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; -{451.} C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; -{452.} C719O2 = C719O : 9.20D-14*RO2*0.7 ; -{453.} C719O2 = C719OH : 9.20D-14*RO2*0.3 ; -{454.} C720OOH + OH = HCC7CO + OH : 1.27D-10 ; -{455.} C720OOH = C720O + OH : J(41) ; -{456.} C720NO3 + OH = HCC7CO + NO2 : 9.60D-11 ; -{457.} C720NO3 = C720O + NO2 : J(54) ; -{458.} C720O = HCC7CO + HO2 : KROSEC*O2 ; -{459.} C720OH + OH = HCC7CO + HO2 : 1.09D-10 ; -{460.} HCOCO = CO + CO + HO2 : 7.00D11*EXP(-3160/TEMP)+5.00D-12*O2 ; -{461.} HCOCO = CO + OH : 5.00D-12*O2*3.2*(1-EXP(-550/TEMP)) ; -{462.} HCOCO = HCOCO3 : 5.00D-12*O2*3.2*EXP(-550/TEMP) ; -{463.} NBZFUO2 + HO2 = NBZFUOOH : KRO2HO2*0.625 ; -{464.} NBZFUO2 + NO = NBZFUO + NO2 : KRO2NO ; -{465.} NBZFUO2 + NO3 = NBZFUO + NO2 : KRO2NO3 ; -{466.} NBZFUO2 = NBZFUO : 8.80D-13*RO2 ; -{467.} BZFUONOOA = BZFUONOO : KDEC*0.5 ; -{468.} BZFUONOOA = CO + HCOCH2O2 + OH : KDEC*0.5 ; -{469.} BZFUO2 + HO2 = BZFUOOH : KRO2HO2*0.706 ; -{470.} BZFUO2 + NO = BZFUO + NO2 : KRO2NO ; -{471.} BZFUO2 + NO3 = BZFUO + NO2 : KRO2NO3 ; -{472.} BZFUO2 = BZFUCO : 8.80D-13*RO2*0.2 ; -{473.} BZFUO2 = BZFUO : 8.80D-13*RO2*0.6 ; -{474.} BZFUO2 = BZFUOH : 8.80D-13*RO2*0.2 ; -{475.} MALDALCO2H + OH = MALDIALCO2 : 3.70D-11 ; -{476.} MALDALCO2H = HCOCO2H + HO2 + CO + HO2 + CO : J(18)+J(19) ; -{477.} MALDALCO3H + OH = MALDIALCO3 : 4.00D-11 ; -{478.} MALDALCO3H = MALDIALCO2 + OH : J(20)*2 ; -{479.} MALDIALCO2 = GLYOX + HO2 + CO : KDEC*0.40 ; -{480.} MALDIALCO2 = MALANHY + HO2 : KDEC*0.60 ; -{481.} MALDIALPAN + OH = GLYOX + CO + CO + NO2 : 3.70D-11 ; -{482.} MALDIALPAN = MALDIALCO3 + NO2 : KBPAN ; -{483.} EPXDLCO2H + OH = C3DIALO2 : 2.31D-11 ; -{484.} EPXDLCO2H = C3DIALO2 + HO2 : J(17) ; -{485.} EPXDLCO3H + OH = EPXDLCO3 : 2.62D-11 ; -{486.} EPXDLCO3H = C3DIALO2 + OH : J(41)+J(17) ; -{487.} EPXDLPAN + OH = C33CO + CO + NO2 : 2.29D-11 ; -{488.} EPXDLPAN = EPXDLCO3 + NO2 : KBPAN ; -{489.} C3DIALOOH + OH = C33CO + OH : 1.44D-10 ; -{490.} C3DIALOOH = C3DIALO + OH : J(41) ; -{491.} C3DIALOOH = GLYOX + CO + HO2 + OH : J(15)*2 ; -{492.} C3DIALO = GLYOX + CO + HO2 : KDEC ; -{493.} C32OH13CO + OH = HCOCOHCO3 : 1.36D-10 ; -{494.} C32OH13CO = GLYOX + HO2 + HO2 + CO : J(15)*2 ; -{495.} C33CO + OH = CO + CO + CO + HO2 : 5.77D-11 ; -{496.} C33CO = CO + HO2 + CO + CO + HO2 : J(15)*2 ; -{497.} HCOCO2H = HO2 + HO2 + CO : J(34) ; -{498.} OH + HCOCO2H = CO + HO2 : 1.23D-11 ; -{499.} HCOCOHCO3 + HO2 = GLYOX + HO2 + OH : KAPHO2*0.44 ; -{500.} HCOCOHCO3 + HO2 = HCOCOHCO3H : KAPHO2*0.56 ; -{501.} HCOCOHCO3 + NO = GLYOX + HO2 + NO2 : KAPNO ; -{502.} HCOCOHCO3 + NO2 = HCOCOHPAN : KFPAN ; -{503.} HCOCOHCO3 + NO3 = GLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{504.} HCOCOHCO3 = GLYOX + HO2 : 1.00D-11*RO2 ; -{505.} MALDIALOOH + OH = HOCOC4DIAL + OH : 1.22D-10 ; -{506.} MALDIALOOH + OH = MALDIALO2 : 1.90D-12*EXP(190/TEMP) ; -{507.} MALDIALOOH = C32OH13CO + CO + OH + HO2 : J(15)*2 ; -{508.} MALDIALOOH = MALDIALO + OH : J(41) ; -{509.} MALDIALO = GLYOX + GLYOX + HO2 : KDEC ; -{510.} HOCOC4DIAL + OH = CO2C4DIAL + HO2 : 3.67D-11 ; -{511.} HOCOC4DIAL = HCOCOHCO3 + HO2 + CO : J(34)+J(15) ; -{512.} HOHOC4DIAL + OH = HOCOC4DIAL + HO2 : 8.13D-11 ; -{513.} HOHOC4DIAL = C32OH13CO + HO2 + HO2 + CO : J(15)*2 ; -{514.} NPHEN1O + NO2 = DNPHEN : 2.08D-12 ; -{515.} NPHEN1O + O3 = NPHEN1O2 : 2.86D-13 ; -{516.} C6H5OOH + OH = C6H5O2 : 3.60D-12 ; -{517.} C6H5OOH = C6H5O + OH : J(41) ; -{518.} NCATECHOL + NO3 = NNCATECO2 : 2.60D-12 ; -{519.} NCATECHOL + OH = NCATECO2 : 3.47D-12 ; -{520.} CATEC1O2 + HO2 = CATEC1OOH : KRO2HO2*0.770 ; -{521.} CATEC1O2 + NO = CATEC1O + NO2 : KRO2NO ; -{522.} CATEC1O2 + NO3 = CATEC1O + NO2 : KRO2NO3 ; -{523.} CATEC1O2 = CATEC1O : 8.80D-13*RO2 ; -{524.} PBZQONE + NO3 = NBZQO2 : 3.00D-13 ; -{525.} PBZQONE + OH = PBZQO2 : 4.6D-12 ; -{526.} PINALOOH + OH = PINALO2 : 2.75D-11 ; -{527.} PINALOOH = PINALO + OH : J(41)+J(15) ; -{528.} PINALNO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.25D-11 ; -{529.} PINALNO3 = PINALO + NO2 : J(55)+J(15) ; -{530.} PINALO = C106O2 : KDEC ; -{531.} PINALOH + OH = PINALO : 2.41D-11 ; -{532.} PINALOH = PINALO + HO2 : J(22) ; -{533.} NC102O2 + HO2 = NC102OOH : KRO2HO2*0.914 ; -{534.} NC102O2 + NO = NC102O + NO2 : KRO2NO ; -{535.} NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; -{536.} NC102O2 = NC102O : 6.70D-15*RO2 ; -{537.} C108OOH + OH = C108O2 : 6.28D-11 ; -{538.} C108OOH = C108O + OH : J(41)+J(35) ; -{539.} C108NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.85D-11 ; -{540.} C108NO3 = C108O + NO2 : J(55)+J(35) ; -{541.} C108O = C717O2 + CH3COCH3 : KDEC ; -{542.} C108OH + OH = C108O : 5.93D-11 ; -{543.} C108OH = C108O + HO2 : J(35) ; -{544.} C89CO2 = C811CO3 : KDEC*0.80 ; -{545.} C89CO2 = C89O2 : KDEC*0.20 ; -{546.} C89CO2H + OH = C89CO2 : 2.69D-11 ; -{547.} C89CO2H = C89CO2 + HO2 : J(15) ; -{548.} C89CO3H + OH = C89CO3 : 3.00D-11 ; -{549.} C89CO3H = C89CO2 + OH : J(41)+J(15) ; -{550.} C89PAN + OH = CH3COCH3 + CO13C4CHO + CO + NO2 : 2.52D-11 ; -{551.} C89PAN = C89CO3 + NO2 : KBPAN ; -{552.} C920CO3H + OH = C920CO3 : 9.16D-12 ; -{553.} C920CO3H = C920O2 + OH : J(41)+J(22) ; -{554.} HOPINONIC + OH = C920O2 : 5.70D-12 ; -{555.} HOPINONIC = C920O2 + HO2 : J(22) ; -{556.} C920PAN + OH = C109OH + CO + NO2 : 5.56D-12 ; -{557.} C920PAN = C920CO3 + NO2 : KBPAN ; -{558.} C920OOH + OH = C920O2 : 2.36D-11 ; -{559.} C920OOH = C920O + OH : J(41)+J(22) ; -{560.} C920O = C921O2 : 4.20D+10*EXP(-3523/TEMP) ; -{561.} C97OOH + OH = C97O2 : 1.05D-11 ; -{562.} C97OOH = C97O + OH : J(41)+J(22) ; -{563.} C97O = C98O2 : KDEC ; -{564.} C97OH + OH = C97O : 7.20D-12 ; -{565.} C97OH = C97O + HO2 : J(22) ; -{566.} C85CO3H + OH = C85CO3 : 1.02D-11 ; -{567.} C85CO3H = C85O2 + OH : J(41)+J(22) ; -{568.} C9PAN2 + OH = C85OOH + CO + NO2 : 6.60D-12 ; -{569.} C9PAN2 = C85CO3 + NO2 : KBPAN ; -{570.} C85OOH + OH = C85O2 : 1.29D-11 ; -{571.} C85OOH = C85O + OH : J(41)+J(22) ; -{572.} C85O = C86O2 : KDEC ; -{573.} CH3COCH2O = CH3CO3 + HCHO : KDEC ; -{574.} HYPERACET + OH = CH3COCH2O2 : 1.90D-12*EXP(190/TEMP) ; -{575.} HYPERACET + OH = MGLYOX + OH : 8.39D-12 ; -{576.} HYPERACET = CH3CO3 + HCHO + OH : J(22) ; -{577.} HYPERACET = CH3COCH2O + OH : J(41) ; -{578.} ACETOL + OH = MGLYOX + HO2 : 1.6D-12*EXP(305/TEMP) ; -{579.} ACETOL = CH3CO3 + HCHO + HO2 : J(22) ; -{580.} MGLYOX = CH3CO3 + CO + HO2 : J(34) ; -{581.} NO3 + MGLYOX = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; -{582.} OH + MGLYOX = CH3CO3 + CO : 1.9D-12*EXP(575/TEMP) ; -{583.} CH3CO2H + OH = CH3O2 : 8.00D-13 ; -{584.} CH3CO3H + OH = CH3CO3 : 3.70D-12 ; -{585.} CH3CO3H = CH3O2 + OH : J(41) ; -{586.} PAN + OH = HCHO + CO + NO2 : 3D-14 ; -{587.} PAN = CH3CO3 + NO2 : KBPAN ; -{588.} C719OOH + OH = C719O2 : 7.06D-11 ; -{589.} C719OOH = C719O + OH : J(41) ; -{590.} C719NO3 + OH = C716OH + NO2 : 1.26D-11 ; -{591.} C719O = C716OH + HO2 : KDEC ; -{592.} C719OH + OH = C719O : 6.72D-11 ; -{593.} HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; -{594.} HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; -{595.} HCOCO3 + HO2 = HO2 + CO + OH : KAPHO2*0.44 ; -{596.} HCOCO3 + NO = HO2 + CO + NO2 : KAPNO ; -{597.} HCOCO3 + NO2 = HO2 + CO + NO3 : KFPAN ; -{598.} HCOCO3 + NO3 = HO2 + CO + NO2 : KRO2NO3*1.74 ; -{599.} HCOCO3 = CO + HO2 : 1.00D-11*0.7*RO2 ; -{600.} HCOCO3 = HCOCO2H : 1.00D-11*0.3*RO2 ; -{601.} NBZFUOOH + OH = NBZFUO2 : 6.18D-12 ; -{602.} NBZFUOOH = NBZFUO + OH : J(41) ; -{603.} NBZFUO = CO14O3CHO + NO2 : KDEC*0.5 ; -{604.} NBZFUO = NBZFUONE + HO2 : KDEC*0.5 ; -{605.} BZFUONOO + CO = CO14O3CHO : 1.20D-15 ; -{606.} BZFUONOO + NO = CO14O3CHO + NO2 : 1.00D-14 ; -{607.} BZFUONOO + NO2 = CO14O3CHO + NO3 : 1.00D-15 ; -{608.} BZFUONOO + SO2 = CO14O3CHO + SO3 : 7.00D-14 ; -{609.} BZFUONOO = CO14O3CHO + H2O2 : 6.00D-18*H2O ; -{610.} BZFUONOO = CO14O3CO2H : 1.00D-17*H2O ; -{611.} HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; -{612.} HCOCH2O2 + NO = NO2 + HCOCH2O : KRO2NO ; -{613.} HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; -{614.} HCOCH2O2 = GLYOX : 2.00D-12*0.2*RO2 ; -{615.} HCOCH2O2 = HCOCH2O : 2.00D-12*0.6*RO2 ; -{616.} HCOCH2O2 = HOCH2CHO : 2.00D-12*0.2*RO2 ; -{617.} BZFUOOH + OH = BZFUO2 : 3.68D-11 ; -{618.} BZFUOOH = BZFUO + OH : J(41) ; -{619.} BZFUO = CO14O3CHO + HO2 : KDEC ; -{620.} BZFUCO + OH = CO14O3CHO + HO2 : 1.78D-11 ; -{621.} BZFUOH + OH = BZFUCO + HO2 : 2.78D-11 ; -{622.} MALANHY + OH = MALANHYO2 : 1.4D-12 ; -{623.} HCOCOHCO3H + OH = HCOCOHCO3 : 7.33D-11 ; -{624.} HCOCOHCO3H = GLYOX + HO2 + OH : J(41) ; -{625.} HCOCOHPAN + OH = GLYOX + CO + NO2 : 6.97D-11 ; -{626.} HCOCOHPAN = HCOCOHCO3 + NO2 : KBPAN ; -{627.} CO2C4DIAL + OH = CO + CO + CO + CO + HO2 : 2.45D-11 ; -{628.} CO2C4DIAL = CO + CO + HO2 + HO2 + CO + CO : J(34)*2 ; -{629.} DNPHEN + NO3 = NDNPHENO2 : 2.25D-15 ; -{630.} DNPHEN + OH = DNPHENO2 : 3.00D-14 ; -{631.} NPHEN1O2 + HO2 = NPHEN1OOH : KRO2HO2*0.770 ; -{632.} NPHEN1O2 + NO = NPHEN1O + NO2 : KRO2NO ; -{633.} NPHEN1O2 + NO3 = NPHEN1O + NO2 : KRO2NO3 ; -{634.} NPHEN1O2 = NPHEN1O : 2.50D-13*RO2 ; -{635.} NNCATECO2 + HO2 = NNCATECOOH : KRO2HO2*0.770 ; -{636.} NNCATECO2 + NO = NNCATECO + NO2 : KRO2NO ; -{637.} NNCATECO2 + NO3 = NNCATECO + NO2 : KRO2NO3 ; -{638.} NNCATECO2 = NNCATECO : 8.00D-13*RO2 ; -{639.} NCATECO2 + HO2 = NCATECOOH : KRO2HO2*0.770 ; -{640.} NCATECO2 + NO = NCATECO + NO2 : KRO2NO ; -{641.} NCATECO2 + NO3 = NCATECO + NO2 : KRO2NO3 ; -{642.} NCATECO2 = NCATECO : 8.00D-13*RO2 ; -{643.} CATEC1OOH + OH = CATEC1O2 : 1.90D-12*EXP(190/TEMP) ; -{644.} CATEC1OOH = CATEC1O + OH : J(41) ; -{645.} NBZQO2 + HO2 = NBZQOOH : KRO2HO2*0.770 ; -{646.} NBZQO2 + NO = NBZQO + NO2 : KRO2NO ; -{647.} NBZQO2 + NO3 = NBZQO + NO2 : KRO2NO3 ; -{648.} NBZQO2 = NBZQO : 8.80D-13*RO2 ; -{649.} PBZQO2 + HO2 = PBZQOOH : KRO2HO2*0.770 ; -{650.} PBZQO2 + NO = PBZQO + NO2 : KRO2NO ; -{651.} PBZQO2 + NO3 = PBZQO + NO2 : KRO2NO3 ; -{652.} PBZQO2 = PBZQCO : 8.80D-13*RO2*0.2 ; -{653.} PBZQO2 = PBZQO : 8.80D-13*RO2*0.6 ; -{654.} PBZQO2 = PBZQOH : 8.80D-13*RO2*0.2 ; -{655.} CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; -{656.} CO235C6CHO + OH = CO235C6CO3 : 6.70D-11 ; -{657.} CO235C6CHO = CHOC3COCO3 + CH3CO3 : J(35) ; -{658.} C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; -{659.} C106O2 + NO = C106NO3 : KRO2NO*0.125 ; -{660.} C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; -{661.} C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; -{662.} C106O2 = C106O : 6.70D-15*0.7*RO2 ; -{663.} C106O2 = C106OH : 6.70D-15*0.3*RO2 ; -{664.} NC102OOH + OH = NC102O2 : 8.03D-12 ; -{665.} NC102OOH = NC102O + OH : J(41) ; -{666.} NC102O = NC71O2 + CH3COCH3 : KDEC ; -{667.} C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; -{668.} C717O2 + NO = C717NO3 : KRO2NO*0.278 ; -{669.} C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; -{670.} C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; -{671.} C717O2 = C717O : 2.50D-13*0.6*RO2 ; -{672.} C717O2 = C717OH : 2.50D-13*0.2*RO2 ; -{673.} C717O2 = CO235C6CHO : 2.50D-13*0.2*RO2 ; -{674.} C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; -{675.} C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; -{676.} C811CO3 + HO2 = PINIC + O3 : KAPHO2*0.15 ; -{677.} C811CO3 + NO = C811O2 + NO2 : KAPNO ; -{678.} C811CO3 + NO2 = C811PAN : KFPAN ; -{679.} C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; -{680.} C811CO3 = C811O2 : 1.00D-11*RO2*0.7 ; -{681.} C811CO3 = PINIC : 1.00D-11*RO2*0.3 ; -{682.} C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; -{683.} C89O2 + NO = C89NO3 : KRO2NO*0.104 ; -{684.} C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; -{685.} C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; -{686.} C89O2 = C89O : 6.70D-15*RO2*0.7 ; -{687.} C89O2 = C89OH : 6.70D-15*RO2*0.3 ; -{688.} CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2*KNO3AL*5.5 ; -{689.} CO13C4CHO + OH = CHOC3COCO3 : 1.33D-10 ; -{690.} CO13C4CHO = CHOC3COO2 + CO + HO2 : J(15)*2 ; -{691.} C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; -{692.} C921O2 + NO = C921O + NO2 : KRO2NO ; -{693.} C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; -{694.} C921O2 = C921O : 6.70D-15*RO2 ; -{695.} C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; -{696.} C98O2 + NO = C98NO3 : KRO2NO*0.118 ; -{697.} C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; -{698.} C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; -{699.} C98O2 = C98O : 6.70D-15*0.7*RO2 ; -{700.} C98O2 = C98OH : 6.70D-15*0.3*RO2 ; -{701.} C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; -{702.} C86O2 + NO = C86O + NO2 : KRO2NO ; -{703.} C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; -{704.} C86O2 = C86O : 6.70D-15*RO2 ; -{705.} C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; -{706.} C716OH + OH = CO235C6CHO + HO2 : 8.92D-11*0.232 ; -{707.} C716OH + OH = H3C25C6CO3 : 8.92D-11*0.768 ; -{708.} C716OH = H3C25C6O2 + CO + HO2 : J(15) ; -{709.} HCOCO3H = HO2 + CO + OH : J(41)+J(15) ; -{710.} OH + HCOCO3H = HCOCO3 : 1.58D-11 ; -{711.} CO14O3CHO + NO3 = CO + HCOCH2O2 + HNO3 : KNO3AL*8.0 ; -{712.} CO14O3CHO + OH = CO + HCOCH2O2 : 3.44D-11 ; -{713.} CO14O3CHO = HO2 + CO + HCOCH2O2 : J(34) ; -{714.} NBZFUONE + OH = BZFUCO + NO2 : 1.16D-12 ; -{715.} CO14O3CO2H + OH = HCOCH2O2 : 2.19D-11 ; -{716.} HCOCH2OOH + OH = GLYOX + OH : 2.91D-11 ; -{717.} HCOCH2OOH + OH = HCOCH2O2 : 1.90D-12*EXP(190/TEMP) ; -{718.} HCOCH2OOH = HCOCH2O + OH : J(41) ; -{719.} HCOCH2OOH = HO2 + CO + HCHO + OH : J(15) ; -{720.} HCOCH2O = HCHO + CO + HO2 : KDEC ; -{721.} HOCH2CHO + NO3 = HOCH2CO3 + HNO3 : KNO3AL ; -{722.} HOCH2CHO + OH = GLYOX + HO2 : 1.00D-11*0.200 ; -{723.} HOCH2CHO + OH = HOCH2CO3 : 1.00D-11*0.800 ; -{724.} HOCH2CHO = HO2 + HCHO + HO2 + CO : J(15) ; -{725.} MALANHYO2 + HO2 = MALANHYOOH : KRO2HO2*0.625 ; -{726.} MALANHYO2 + NO = MALANHYO + NO2 : KRO2NO ; -{727.} MALANHYO2 + NO3 = MALANHYO + NO2 : KRO2NO3 ; -{728.} MALANHYO2 = MALANHY2OH : 8.80D-13*0.2*RO2 ; -{729.} MALANHYO2 = MALANHYO : 8.80D-13*0.6*RO2 ; -{730.} MALANHYO2 = MALNHYOHCO : 8.80D-13*0.2*RO2 ; -{731.} NDNPHENO2 + HO2 = NDNPHENOOH : KRO2HO2*0.770 ; -{732.} NDNPHENO2 + NO = NDNPHENO + NO2 : KRO2NO ; -{733.} NDNPHENO2 + NO3 = NDNPHENO + NO2 : KRO2NO3 ; -{734.} NDNPHENO2 = NDNPHENO : 8.00D-13*RO2 ; -{735.} DNPHENO2 + HO2 = DNPHENOOH : KRO2HO2*0.770 ; -{736.} DNPHENO2 + NO = DNPHENO + NO2 : KRO2NO ; -{737.} DNPHENO2 + NO3 = DNPHENO + NO2 : KRO2NO3 ; -{738.} DNPHENO2 = DNPHENO : 8.00D-13*RO2 ; -{739.} NPHEN1OOH + OH = NPHEN1O2 : 9.00D-13 ; -{740.} NPHEN1OOH = NPHEN1O + OH : J(41) ; -{741.} NNCATECOOH + OH = NNCATECO2 : 1.90D-12*EXP(190/TEMP) ; -{742.} NNCATECOOH = NNCATECO + OH : J(41) ; -{743.} NNCATECO = NC4DCO2H + HCOCO2H + NO2 : KDEC ; -{744.} NCATECOOH + OH = NCATECO2 : 1.90D-12*EXP(190/TEMP) ; -{745.} NCATECOOH = NCATECO + OH : J(41) ; -{746.} NCATECO = NC4DCO2H + HCOCO2H + HO2 : KDEC ; -{747.} NBZQOOH + OH = NBZQO2 : 6.68D-11 ; -{748.} NBZQOOH = NBZQO + OH : J(41) ; -{749.} NBZQO = C6CO4DB + NO2 : KDEC ; -{750.} PBZQOOH + OH = PBZQCO + OH : 1.23D-10 ; -{751.} PBZQOOH = PBZQO + OH : J(41) ; -{752.} PBZQO = C5CO2OHCO3 : KDEC ; -{753.} PBZQCO + OH = C5CO2OHCO3 : 6.07D-11 ; -{754.} PBZQOH + OH = PBZQCO + HO2 : 9.18D-11 ; -{755.} CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; -{756.} CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; -{757.} CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; -{758.} CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; -{759.} CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; -{760.} CO235C6CO3 = CO235C6O2 : 1.00D-11*RO2 ; -{761.} CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; -{762.} CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; -{763.} CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; -{764.} CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; -{765.} CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; -{766.} CHOC3COCO3 = CHOC3COO2 : 1.00D-11*RO2 ; -{767.} C106OOH + OH = C106O2 : 8.01D-11 ; -{768.} C106OOH = C106O + OH : J(41)+J(15) ; -{769.} C106NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 7.03D-11 ; -{770.} C106NO3 = C106O + NO2 : J(55)+J(15) ; -{771.} C106O = C716O2 + CH3COCH3 : KDEC ; -{772.} C106OH + OH = C106O : 7.66D-11 ; -{773.} C106OH = C106O + HO2 : J(15) ; -{774.} NC71O2 + HO2 = NC71OOH : KRO2HO2*0.820 ; -{775.} NC71O2 + NO = NC71O + NO2 : KRO2NO ; -{776.} NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; -{777.} NC71O2 = NC71O : 2.50D-13*RO2 ; -{778.} C717OOH + OH = CO235C6CHO + OH : 2.00D-10 ; -{779.} C717OOH = C717O + OH : J(41)+J(35) ; -{780.} C717NO3 + OH = CO235C6CHO + NO2 : 2.23D-11 ; -{781.} C717NO3 = C717O + NO2 : J(54)+J(35) ; -{782.} C717O = CO235C6CHO + HO2 : KROSEC*O2 ; -{783.} C717OH + OH = CO235C6CHO + HO2 : 1.26D-10 ; -{784.} C717OH = C717O + HO2 : J(35) ; -{785.} C811CO3H + OH = C811CO3 : 1.04D-11 ; -{786.} C811CO3H = C811O2 + OH : J(41) ; -{787.} C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; -{788.} C811O2 + NO = C811NO3 : KRO2NO*0.138 ; -{789.} C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; -{790.} C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; -{791.} C811O2 = C721CHO : 1.30D-12*RO2*0.2 ; -{792.} C811O2 = C811O : 1.30D-12*RO2*0.6 ; -{793.} C811O2 = C811OH : 1.30D-12*RO2*0.2 ; -{794.} PINIC + OH = C811O2 : 7.29D-12 ; -{795.} C811PAN + OH = C721CHO + CO + NO2 : 6.77D-12 ; -{796.} C811PAN = C811CO3 + NO2 : KBPAN ; -{797.} C89OOH + OH = C89O2 : 3.61D-11 ; -{798.} C89OOH = C89O + OH : J(41)+J(15) ; -{799.} C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56D-11 ; -{800.} C89NO3 = C89O + NO2 : J(55)+J(15) ; -{801.} C89O = C810O2 : 2.70D+14*EXP(-6643/TEMP) ; -{802.} C89OH + OH = C89O : 2.86D-11 ; -{803.} C89OH = C89O + HO2 : J(15) ; -{804.} CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; -{805.} CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; -{806.} CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; -{807.} CHOC3COO2 = CHOC3COO : 2.00D-12*RO2 ; -{808.} C921OOH + OH = C921O2 : 1.29D-11 ; -{809.} C921OOH = C921O + OH : J(41)+J(22) ; -{810.} C921O = C922O2 : KDEC ; -{811.} C98OOH + OH = C98O2 : 2.05D-11 ; -{812.} C98OOH = C98O + OH : J(41)+J(35) ; -{813.} C98NO3 + OH = CH3COCH3 + C614CO + NO2 : 5.37D-12 ; -{814.} C98NO3 = C98O + NO2 : J(55)+J(35) ; -{815.} C98O = C614O2 + CH3COCH3 : KDEC ; -{816.} C98OH + OH = C98O : 1.69D-11 ; -{817.} C98OH = C98O + HO2 : J(35) ; -{818.} C86OOH + OH = C86O2 : 3.45D-11 ; -{819.} C86OOH = C86O + OH : J(41)+J(15) ; -{820.} C86O = C511O2 + CH3COCH3 : KDEC ; -{821.} H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; -{822.} H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; -{823.} H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; -{824.} H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; -{825.} H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; -{826.} H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; -{827.} H3C25C6CO3 = H3C25C6O2 : 1.00D-11*RO2*0.7 ; -{828.} H3C25C6CO3 = H3C25CCO2H : 1.00D-11*RO2*0.3 ; -{829.} H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; -{830.} H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; -{831.} H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; -{832.} H3C25C6O2 = H3C25C5CHO : 2.00D-12*RO2*0.2 ; -{833.} H3C25C6O2 = H3C25C6O : 2.00D-12*RO2*0.6 ; -{834.} H3C25C6O2 = H3C25C6OH : 2.00D-12*RO2*0.2 ; -{835.} HOCH2CO3 + HO2 = HO2 + HCHO + OH : KAPHO2*0.44 ; -{836.} HOCH2CO3 + HO2 = HOCH2CO2H + O3 : KAPHO2*0.15 ; -{837.} HOCH2CO3 + HO2 = HOCH2CO3H : KAPHO2*0.41 ; -{838.} HOCH2CO3 + NO = NO2 + HO2 + HCHO : KAPNO ; -{839.} HOCH2CO3 + NO2 = PHAN : KFPAN ; -{840.} HOCH2CO3 + NO3 = NO2 + HO2 + HCHO : KRO2NO3*1.74 ; -{841.} HOCH2CO3 = HCHO + HO2 : 1.00D-11*0.7*RO2 ; -{842.} HOCH2CO3 = HOCH2CO2H : 1.00D-11*0.3*RO2 ; -{843.} MALANHYOOH + OH = MALNHYOHCO + OH : 4.66D-11 ; -{844.} MALANHYOOH = MALANHYO + OH : J(41) ; -{845.} MALANHYO = HCOCOHCO3 : KDEC ; -{846.} MALANHY2OH + OH = MALNHYOHCO + HO2 : 2.55D-11 ; -{847.} MALNHYOHCO + OH = CO + CO + CO + HO2 : 5.68D-12 ; -{848.} NDNPHENOOH + OH = NDNPHENO2 : 1.90D-12*EXP(190/TEMP) ; -{849.} NDNPHENOOH = NDNPHENO + OH : J(41) ; -{850.} NDNPHENO = NC4DCO2H + HNO3 + CO + CO + NO2 : KDEC ; -{851.} DNPHENOOH + OH = DNPHENO2 : 1.90D-12*EXP(190/TEMP) ; -{852.} DNPHENOOH = DNPHENO + OH : J(41) ; -{853.} DNPHENO = NC4DCO2H + HCOCO2H + NO2 : KDEC ; -{854.} NC4DCO2H + OH = NC4DCO2 : 1.90D-12*EXP(190/TEMP) ; -{855.} C6CO4DB + OH = CO + CO + HO2 + CO + C33CO : 7.70D-11 ; -{856.} C6CO4DB = C4CO2DBCO3 + HO2 + CO : J(34)*2 ; -{857.} C5CO2OHCO3 + HO2 = C5COOHCO3H : KAPHO2*0.56 ; -{858.} C5CO2OHCO3 + HO2 = HOCOC4DIAL + HO2 + CO + OH : KAPHO2*0.44 ; -{859.} C5CO2OHCO3 + NO = HOCOC4DIAL + HO2 + CO + NO2 : KAPNO ; -{860.} C5CO2OHCO3 + NO2 = C5CO2OHPAN : KFPAN ; -{861.} C5CO2OHCO3 + NO3 = HOCOC4DIAL + HO2 + CO + NO2 : KRO2NO3*1.74 ; -{862.} C5CO2OHCO3 = HOCOC4DIAL + HO2 + CO : 1.00D-11*RO2 ; -{863.} C235C6CO3H + OH = CO235C6CO3 : 4.75D-12 ; -{864.} C235C6CO3H = CO235C6O2 + OH : J(41)+J(35) ; -{865.} CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; -{866.} CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; -{867.} CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; -{868.} CO235C6O2 = CO235C6O : 2.00D-12*RO2 ; -{869.} C7PAN3 + OH = CO235C5CHO + CO + NO2 : 8.83D-13 ; -{870.} C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; -{871.} CHOC3COOOH + OH = CHOC3COCO3 : 7.55D-11 ; -{872.} CHOC3COOOH = CHOC3COO2 + OH : J(41)+J(22)+J(15) ; -{873.} CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19D-11 ; -{874.} CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; -{875.} C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; -{876.} C716O2 + NO = C716O + NO2 : KRO2NO ; -{877.} C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; -{878.} C716O2 = C716O : 8.80D-13*0.6*RO2 ; -{879.} C716O2 = C716OH : 8.80D-13*0.2*RO2 ; -{880.} C716O2 = CO235C6CHO : 8.80D-13*0.2*RO2 ; -{881.} NC71OOH + OH = NC71O2 : 3.25D-11 ; -{882.} NC71OOH = NC71O + OH : J(41) ; -{883.} NC71O = CO235C6CHO + NO2 : 4.00D+04 ; -{884.} NC71O = NC71CO + HO2 : KROSEC*O2 ; -{885.} C811OOH + OH = C721CHO + OH : 1.70D-11 ; -{886.} C811OOH = C811O + OH : J(41) ; -{887.} C811NO3 + OH = C721CHO + NO2 : 3.29D-12 ; -{888.} C811NO3 = C811O + NO2 : J(53) ; -{889.} C811O = C812O2 : KDEC ; -{890.} C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; -{891.} C721CHO + OH = C721CO3 : 2.63D-11 ; -{892.} C721CHO = C721O2 + CO + HO2 : J(15) ; -{893.} C811OH + OH = C721CHO + HO2 : 7.89D-12 ; -{894.} C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; -{895.} C810O2 + NO = C810NO3 : KRO2NO*0.104 ; -{896.} C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; -{897.} C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; -{898.} C810O2 = C810O : 6.70D-15*RO2*0.7 ; -{899.} C810O2 = C810OH : 6.70D-15*RO2*0.3 ; -{900.} C413COOOH + OH = CHOC3COO2 : 8.33D-11 ; -{901.} C413COOOH = CHOC3COO + OH : J(41)+J(22)+J(15) ; -{902.} CHOC3COO = HCOCH2CO3 + HCHO : KDEC ; -{903.} C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; -{904.} C922O2 + NO = C922O + NO2 : KRO2NO ; -{905.} C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; -{906.} C922O2 = C922O : 6.70D-15*RO2 ; -{907.} C614CO + OH = CO235C5CHO + HO2 : 3.22D-12 ; -{908.} C614CO = BIACETO2 + HOCH2CO3 : J(22) ; -{909.} C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; -{910.} C614O2 + NO = C614NO3 : KRO2NO*0.098 ; -{911.} C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; -{912.} C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; -{913.} C614O2 = C614CO : 8.80D-13*0.2*RO2 ; -{914.} C614O2 = C614O : 8.80D-13*0.6*RO2 ; -{915.} C614O2 = C614OH : 8.80D-13*0.2*RO2 ; -{916.} C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; -{917.} C511O2 + NO = C511O + NO2 : KRO2NO ; -{918.} C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; -{919.} C511O2 = C511O : 8.80D-13*RO2 ; -{920.} H3C25CCO2H + OH = H3C25C6O2 : 2.39D-11 ; -{921.} H3C25CCO2H = H3C25C6O2 + HO2 : J(22)*2 ; -{922.} H3C25CCO3H + OH = H3C25C6CO3 : 2.70D-11 ; -{923.} H3C25CCO3H = H3C25C6O2 + OH : J(41)+J(22)*2 ; -{924.} H3C25C6PAN + OH = H3C25C5CHO + CO + NO2 : 2.29D-11 ; -{925.} H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; -{926.} H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23D-11 ; -{927.} H3C25C6OOH = H3C25C6O + OH : J(41)+J(22)*2 ; -{928.} H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; -{929.} H3C25C5CHO + OH = H3C2C4CO3 + CO : 3.55D-11 ; -{930.} H3C25C5CHO = H3C2C4CO3 + CO + HO2 : J(34) ; -{931.} H3C25C6OH + OH = C614CO + HO2 : 2.54D-11*0.890 ; -{932.} H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54D-11*0.110 ; -{933.} H3C25C6OH = HMVKAO2 + HOCH2CO3 : J(22)*2 ; -{934.} HOCH2CO2H + OH = HCHO + HO2 : 2.73D-12 ; -{935.} HOCH2CO3H + OH = HOCH2CO3 : 6.19D-12 ; -{936.} HOCH2CO3H = HCHO + HO2 + OH : J(41) ; -{937.} PHAN + OH = HCHO + CO + NO2 : 1.12D-12 ; -{938.} PHAN = HOCH2CO3 + NO2 : KBPAN ; -{939.} NC4DCO2 = MALANHY + NO2 : KDEC ; -{940.} C4CO2DBCO3 + HO2 = C4CO2DCO3H : KAPHO2*0.56 ; -{941.} C4CO2DBCO3 + HO2 = HO2 + CO + C33CO + OH : KAPHO2*0.44 ; -{942.} C4CO2DBCO3 + NO = HO2 + CO + C33CO + NO2 : KAPNO ; -{943.} C4CO2DBCO3 + NO2 = C4CO2DBPAN : KFPAN ; -{944.} C4CO2DBCO3 + NO3 = HO2 + CO + C33CO + NO2 : KRO2NO3*1.74 ; -{945.} C4CO2DBCO3 = HO2 + CO + C33CO : 1.00D-11*RO2 ; -{946.} C5COOHCO3H + OH = C5CO2OHCO3 : 8.01D-11 ; -{947.} C5COOHCO3H = HOCOC4DIAL + HO2 + CO + OH : J(41) ; -{948.} C5CO2OHPAN + OH = HOCOC4DIAL + CO + CO + NO2 : 7.66D-11 ; -{949.} C5CO2OHPAN = C5CO2OHCO3 + NO2 : KBPAN ; -{950.} CO235C6OOH + OH = CO235C6O2 : 1.01D-11 ; -{951.} CO235C6OOH = CO235C6O + OH : J(41)+J(35) ; -{952.} CO235C6O = CO23C4CO3 + HCHO : KDEC ; -{953.} CO235C5CHO + NO3 = CO23C4CO3 + CO + HNO3 : KNO3AL*5.5 ; -{954.} CO235C5CHO + OH = CO23C4CO3 + CO : 1.33D-11 ; -{955.} CO235C5CHO = CO23C4CO3 + CO + HO2 : J(34) ; -{956.} C4CODIAL + NO3 = C312COCO3 + HNO3 : 2*KNO3AL*4.0 ; -{957.} C4CODIAL + OH = C312COCO3 : 3.39D-11 ; -{958.} C4CODIAL = CHOCOCH2O2 + HO2 + CO : J(15) ; -{959.} C4CODIAL = HCOCH2CO3 + HO2 + CO : J(34) ; -{960.} C716OOH + OH = CO235C6CHO + OH : 1.20D-10 ; -{961.} C716OOH = C716O + OH : J(41)+J(15) ; -{962.} C716O = CO13C4CHO + CH3CO3 : KDEC ; -{963.} NC71CO + OH = NC72O2 : 1.25D-12 ; -{964.} NC71CO = CO235C6CO3 + NO2 : J(55) ; -{965.} C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; -{966.} C812O2 + NO = C812O + NO2 : KRO2NO ; -{967.} C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; -{968.} C812O2 = C812O : 9.20D-14*RO2*0.7 ; -{969.} C812O2 = C812OH : 9.20D-14*RO2*0.3 ; -{970.} C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; -{971.} C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; -{972.} C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; -{973.} C721CO3 + NO = C721O2 + NO2 : KAPNO ; -{974.} C721CO3 + NO2 = C721PAN : KFPAN ; -{975.} C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; -{976.} C721CO3 = C721O2 : 1.00D-11*RO2*0.7 ; -{977.} C721CO3 = NORPINIC : 1.00D-11*RO2*0.3 ; -{978.} C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; -{979.} C721O2 + NO = C721O + NO2 : KRO2NO ; -{980.} C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; -{981.} C721O2 = C721O : 1.30D-12*RO2 ; -{982.} C810OOH + OH = C810O2 : 8.35D-11 ; -{983.} C810OOH = C810O + OH : J(41)+J(15) ; -{984.} C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96D-11 ; -{985.} C810NO3 = C810O + NO2 : J(55)+J(15) ; -{986.} C810O = CH3COCH3 + C514O2 : 2.70D+14*EXP(-6643/TEMP) ; -{987.} C810OH + OH = C810O : 8.00D-11 ; -{988.} C810OH = C810O + HO2 : J(15) ; -{989.} HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; -{990.} HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; -{991.} HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; -{992.} HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; -{993.} HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; -{994.} HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{995.} HCOCH2CO3 = HCOCH2CO2H : 1.00D-11*0.3*RO2 ; -{996.} HCOCH2CO3 = HCOCH2O2 : 1.00D-11*0.7*RO2 ; -{997.} C922OOH + OH = C922O2 : 1.51D-11 ; -{998.} C922OOH = C922O + OH : J(41)+J(22) ; -{999.} C922O = CH3COCH3 + C621O2 : KDEC ; -{1000.} BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; -{1001.} BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; -{1002.} BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; -{1003.} BIACETO2 = BIACETO : 2.00D-12*0.6*RO2 ; -{1004.} BIACETO2 = BIACETOH : 2.00D-12*0.2*RO2 ; -{1005.} BIACETO2 = CO23C3CHO : 2.00D-12*0.2*RO2 ; -{1006.} C614OOH + OH = C614CO + OH : 8.69D-11 ; -{1007.} C614OOH = C614O + OH : J(41)+J(35) ; -{1008.} C614NO3 + OH = C614CO + NO2 : 71.11D-12 ; -{1009.} C614NO3 = C614O + NO2 : J(35) ; -{1010.} C614O = CO23C4CHO + HCHO + HO2 : KDEC ; -{1011.} C614OH + OH = C614CO + HO2 : 3.78D-11 ; -{1012.} C614OH = C614O + HO2 : J(35) ; -{1013.} C511OOH + OH = C511O2 : 7.49D-11 ; -{1014.} C511OOH = C511O + OH : J(41)+J(15) ; -{1015.} C511O = CH3CO3 + HCOCH2CHO : KDEC ; -{1016.} H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; -{1017.} H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; -{1018.} H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; -{1019.} H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; -{1020.} H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; -{1021.} H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; -{1022.} H3C2C4CO3 = H3C2C4CO2H : 1.00D-11*RO2*0.3 ; -{1023.} H3C2C4CO3 = HMVKAO2 : 1.00D-11*RO2*0.7 ; -{1024.} HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; -{1025.} HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; -{1026.} HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; -{1027.} HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; -{1028.} HMVKAO2 = CO2H3CHO : 2.00D-12*0.2*RO2 ; -{1029.} HMVKAO2 = HMVKAO : 2.00D-12*0.6*RO2 ; -{1030.} HMVKAO2 = HO12CO3C4 : 2.00D-12*0.2*RO2 ; -{1031.} C4CO2DCO3H + OH = C4CO2DBCO3 : 3.06D-11 ; -{1032.} C4CO2DCO3H = HO2 + CO + C33CO + OH : J(41)+J(34) ; -{1033.} C4CO2DBPAN + OH = C33CO + CO + NO2 : 2.74D-11 ; -{1034.} C4CO2DBPAN = C4CO2DBCO3 + NO2 : KBPAN ; -{1035.} CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; -{1036.} CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; -{1037.} CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; -{1038.} CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; -{1039.} CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; -{1040.} CO23C4CO3 = BIACETO2 : 1.00D-11*RO2 ; -{1041.} C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; -{1042.} C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; -{1043.} C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; -{1044.} C312COCO3 + NO2 = C312COPAN : KFPAN ; -{1045.} C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{1046.} C312COCO3 = CHOCOCH2O2 : 1.00D-11*RO2 ; -{1047.} CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; -{1048.} CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; -{1049.} CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; -{1050.} CHOCOCH2O2 = CHOCOCH2O : 2.00D-12*RO2 ; -{1051.} NC72O2 + HO2 = NC72OOH : KRO2HO2*0.820 ; -{1052.} NC72O2 + NO = NC72O + NO2 : KRO2NO ; -{1053.} NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; -{1054.} NC72O2 = NC72O : 8.80D-13*RO2 ; -{1055.} C812OOH + OH = C812O2 : 1.09D-11 ; -{1056.} C812OOH = C812O + OH : J(41) ; -{1057.} C812O = C813O2 : KDEC ; -{1058.} C812OH + OH = C812O : 7.42D-12 ; -{1059.} C721CO3H + OH = C721CO3 : 9.65D-12 ; -{1060.} C721CO3H = C721O2 + OH : J(41) ; -{1061.} NORPINIC + OH = C721O2 : 6.57D-12 ; -{1062.} C721PAN + OH = C721OOH + CO + NO2 : 2.96D-12 ; -{1063.} C721PAN = C721CO3 + NO2 : KBPAN ; -{1064.} C721OOH + OH = C721O2 : 1.27D-11 ; -{1065.} C721OOH = C721O + OH : J(41) ; -{1066.} C721O = C722O2 : KDEC ; -{1067.} C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; -{1068.} C514O2 + NO = C514NO3 : KRO2NO*0.129 ; -{1069.} C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; -{1070.} C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; -{1071.} C514O2 = C514O : 2.50D-13*RO2*0.6 ; -{1072.} C514O2 = C514OH : 2.50D-13*RO2*0.2 ; -{1073.} C514O2 = CO13C4CHO : 2.50D-13*RO2*0.2 ; -{1074.} HCOCH2CO2H = HCOCH2O2 + HO2 : J(15) ; -{1075.} OH + HCOCH2CO2H = HCOCH2O2 : 2.14D-11 ; -{1076.} HCOCH2CO3H = HCOCH2O2 + OH : J(41)+J(15) ; -{1077.} OH + HCOCH2CO3H = HCOCH2CO3 : 2.49D-11 ; -{1078.} C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; -{1079.} OH + C3PAN2 = GLYOX + CO + NO2 : 2.10D-11 ; -{1080.} C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; -{1081.} C621O2 + NO = C621O + NO2 : KRO2NO ; -{1082.} C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; -{1083.} C621O2 = C621O : 8.80D-13*RO2 ; -{1084.} BIACETOOH = BIACETO + OH : J(41)+J(35) ; -{1085.} OH + BIACETOOH = BIACETO2 : 1.90D-12*EXP(190/TEMP) ; -{1086.} OH + BIACETOOH = CO23C3CHO + OH : 5.99D-12 ; -{1087.} BIACETO = CH3CO3 + HCHO + CO : KDEC ; -{1088.} BIACETOH = CH3CO3 + HOCH2CO3 : J(35) ; -{1089.} OH + BIACETOH = CO23C3CHO + HO2 : 2.69D-12 ; -{1090.} CO23C3CHO = CH3CO3 + CO + CO + HO2 : J(34) ; -{1091.} CO23C3CHO = CH3CO3 + HCOCO : J(35) ; -{1092.} NO3 + CO23C3CHO = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; -{1093.} OH + CO23C3CHO = CH3CO3 + CO + CO : 1.23D-11 ; -{1094.} CO23C4CHO = BIACETO2 + HO2 + CO : J(15) ; -{1095.} CO23C4CHO = CH3CO3 + HCOCH2CO3 : J(35) ; -{1096.} NO3 + CO23C4CHO = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -{1097.} OH + CO23C4CHO = CO23C4CO3 : 6.65D-11 ; -{1098.} HCOCH2CHO = HCOCH2O2 + HO2 + CO : J(15)*2 ; -{1099.} NO3 + HCOCH2CHO = HCOCH2CO3 + HNO3 : 2*KNO3AL*2.4 ; -{1100.} OH + HCOCH2CHO = HCOCH2CO3 : 4.29D-11 ; -{1101.} H3C2C4CO2H + OH = HMVKAO2 : 2.34D-11 ; -{1102.} H3C2C4CO2H = HMVKAO2 + HO2 : J(22) ; -{1103.} H3C2C4CO3H + OH = H3C2C4CO3 : 2.65D-11 ; -{1104.} H3C2C4CO3H = HMVKAO2 + OH : J(41)+J(22) ; -{1105.} H3C2C4PAN + OH = CO2H3CHO + CO + NO2 : 7.60D-12 ; -{1106.} H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; -{1107.} HMVKAOOH = HMVKAO + OH : J(41) ; -{1108.} OH + HMVKAOOH = CO2H3CHO + OH : 5.77D-11 ; -{1109.} HMVKANO3 = HMVKAO + NO2 : J(56)*0.91 ; -{1110.} OH + HMVKANO3 = CO2H3CHO + NO2 : 2.23D-12 ; -{1111.} HMVKAO = MGLYOX + HCHO + HO2 : KDEC ; -{1112.} CO2H3CHO = MGLYOX + CO + HO2 + HO2 : J(15) ; -{1113.} NO3 + CO2H3CHO = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; -{1114.} OH + CO2H3CHO = CO2H3CO3 : 2.45D-11 ; -{1115.} HO12CO3C4 = CH3CO3 + HOCH2CHO + HO2 : J(22) ; -{1116.} OH + HO12CO3C4 = BIACETOH + HO2 : 1.88D-11 ; -{1117.} CO23C4CO3H = BIACETO2 + OH : J(41)+J(15) ; -{1118.} OH + CO23C4CO3H = CO23C4CO3 : 4.23D-12 ; -{1119.} C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; -{1120.} OH + C5PAN9 = CO23C3CHO + CO + NO2 : 3.12D-13 ; -{1121.} C312COCO3H + OH = C312COCO3 : 1.63D-11 ; -{1122.} C312COCO3H = CHOCOCH2O2 + OH : J(41)+J(34) ; -{1123.} C312COPAN + OH = C33CO + CO + NO2 : 1.27D-11 ; -{1124.} C312COPAN = C312COCO3 + NO2 : KBPAN ; -{1125.} ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41D-11 ; -{1126.} ALCOCH2OOH = CHOCOCH2O + OH : J(41)+J(34) ; -{1127.} CHOCOCH2O = HCHO + HCOCO : KDEC ; -{1128.} NC72OOH + OH = NC72O2 : 1.85D-11 ; -{1129.} NC72OOH = NC72O + OH : J(41) ; -{1130.} NC72O = NC61CO3 : KDEC ; -{1131.} C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; -{1132.} C813O2 + NO = C813NO3 : KRO2NO*0.104 ; -{1133.} C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; -{1134.} C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; -{1135.} C813O2 = C813O : 6.70D-15*RO2*0.7 ; -{1136.} C813O2 = C813OH : 6.70D-15*RO2*0.3 ; -{1137.} C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; -{1138.} C722O2 + NO = C722O + NO2 : KRO2NO ; -{1139.} C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; -{1140.} C722O2 = C722O : 6.70D-15*RO2 ; -{1141.} C514OOH + OH = CO13C4CHO + OH : 1.10D-10 ; -{1142.} C514OOH = C514O + OH : J(41)+J(15)*2 ; -{1143.} C514NO3 + OH = CO13C4CHO + NO2 : 4.33D-11 ; -{1144.} C514NO3 = C514O + NO2 : J(54)+J(15)*2 ; -{1145.} C514O = CO13C4CHO + HO2 : 1.80D-14*EXP(-260/TEMP)*O2 ; -{1146.} C514OH + OH = CO13C4CHO + HO2 : 6.99D-11 ; -{1147.} C514OH = C514O + HO2 : J(15)*2 ; -{1148.} C621OOH + OH = C621O2 : 1.00D-10 ; -{1149.} C621OOH = C621O + OH : J(41)+J(22) ; -{1150.} C621O = HCHO + H1C23C4CHO + HO2 : KDEC ; -{1151.} CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; -{1152.} CO2H3CO3 + HO2 = MGLYOX + HO2 + OH : KAPHO2*0.44 ; -{1153.} CO2H3CO3 + NO = MGLYOX + HO2 + NO2 : KAPNO ; -{1154.} CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; -{1155.} CO2H3CO3 + NO3 = MGLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{1156.} CO2H3CO3 = MGLYOX + HO2 : 1.00D-11*RO2 ; -{1157.} NC61CO3 + HO2 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; -{1158.} NC61CO3 + HO2 = NC61CO3H : KAPHO2*0.56 ; -{1159.} NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; -{1160.} NC61CO3 + NO2 = NC6PAN1 : KFPAN ; -{1161.} NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; -{1162.} NC61CO3 = CO235C5CHO + NO2 : 1.00D-11*RO2 ; -{1163.} C813OOH + OH = C813O2 : 1.86D-11 ; -{1164.} C813OOH = C813O + OH : J(41)+J(34) ; -{1165.} C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82D-12 ; -{1166.} C813NO3 = C813O + NO2 : J(55)+J(34) ; -{1167.} C813O = CH3COCH3 + C516O2 : KDEC ; -{1168.} C813OH + OH = C813O : 1.75D-11 ; -{1169.} C813OH = C813O + HO2 : J(34) ; -{1170.} C722OOH + OH = C722O2 : 3.31D-11 ; -{1171.} C722OOH = C722O + OH : J(41) ; -{1172.} C722O = CH3COCH3 + C44O2 : KDEC ; -{1173.} H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; -{1174.} H1C23C4CHO + OH = H1C23C4CO3 : 2.37D-11 ; -{1175.} H1C23C4CHO = H1C23C4O2 + CO + HO2 : J(15) ; -{1176.} H1C23C4CHO = HCOCH2CO3 + HOCH2CO3 : J(35) ; -{1177.} CO2H3CO3H = CH3CO3 + HO2 + HCOCO3H : J(22) ; -{1178.} CO2H3CO3H = MGLYOX + HO2 + OH : J(41) ; -{1179.} OH + CO2H3CO3H = CO2H3CO3 : 7.34D-12 ; -{1180.} C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; -{1181.} OH + C4PAN6 = MGLYOX + CO + NO2 : 3.74D-12 ; -{1182.} NC61CO3H + OH = NC61CO3 : 1.68D-11 ; -{1183.} NC61CO3H = CO235C5CHO + NO2 + OH : J(41) ; -{1184.} NC6PAN1 + OH = CO235C5CHO + CO + NO2 + NO2 : 1.32D-11 ; -{1185.} NC6PAN1 = NC61CO3 + NO2 : KBPAN ; -{1186.} CO13C3CO2H + OH = HCOCH2CO3 : 6.69D-11 ; -{1187.} CO13C3CO2H = HCOCH2CO3 + HO2 : J(34)+J(15) ; -{1188.} C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; -{1189.} C516O2 + NO = C516O + NO2 : KRO2NO ; -{1190.} C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; -{1191.} C516O2 = C516O : 8.8D-13*RO2 ; -{1192.} C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; -{1193.} C44O2 + NO = C44O + NO2 : KRO2NO ; -{1194.} C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; -{1195.} C44O2 = C44O : 8.80D-13*RO2 ; -{1196.} H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; -{1197.} H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; -{1198.} H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; -{1199.} H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; -{1200.} H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; -{1201.} H1C23C4CO3 = H1C23C4O2 : 1.00D-11*RO2 ; -{1202.} H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; -{1203.} H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; -{1204.} H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; -{1205.} H1C23C4O2 = H1C23C4O : 2.00D-12*RO2 ; -{1206.} C516OOH = C516O + OH : J(22)+J(41) ; -{1207.} OH + C516OOH = C516O2 + OH : 3.38D-11 ; -{1208.} C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; -{1209.} C44OOH + OH = C44O2 : 7.46D-11 ; -{1210.} C44OOH = C44O + OH : J(41) ; -{1211.} C44O = HCOCH2CHO + HO2 : KDEC ; -{1212.} HC23C4CO3H + OH = H1C23C4CO3 : 6.55D-12 ; -{1213.} HC23C4CO3H = H1C23C4O2 + OH : J(41)+J(35) ; -{1214.} H1C23C4PAN + OH = H1CO23CHO + CO + NO2 : 2.92D-12 ; -{1215.} H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; -{1216.} H1C23C4OOH + OH = H1C23C4O2 : 9.61D-12 ; -{1217.} H1C23C4OOH = H1C23C4O + OH : J(41)+J(35) ; -{1218.} H1C23C4O = HCHO + CO + HOCH2CO3 : KDEC ; -{1219.} H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44D-11 ; -{1220.} H1CO23CHO = CO + CO + HOCH2CO3 + HO2 : J(34)+J(35) ; -# MCM finished -# PRAM (for alpha-pinene and benzene) starts -# Benzene HOM CHEMISTRY -{1.} BZBIPERO2 = BZo_RO2_O7 : 0.32 ; -{2.} BZBIPERO = BZeo_RO2_O6 : 0.1*KDEC ; -{3.} BZBIPERO2 = C5_RO2_O6 + CO : 0.022 ; -{4.} BZEMUCO2 = BZeo_RO2_O8 : 0.07 ; -{5.} BZEMUCO2 = C5_RO2_O7 + CO: 0.25 ; -{6.} PHENO2 = BZeo_RO2_O8 : 0.07 ; -{7.} PHENO2 = C5_RO2_O7 + CO: 0.25 ; - -#Autoxidation: RO2 -> H-shift + O2 addition -> RO2 -{8.} BZo_RO2_O7 = BZo_RO2_O9 : 1.5; -{9.} BZo_RO2_O9 = BZo_RO2_O11 : 0.45; -{10.} BZeo_RO2_O6 = BZeo_RO2_O8 : 0.1; -{11.} BZeo_RO2_O8 = BZeo_RO2_O10 : 0.01; - - - -#Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 -{12.} BZo_RO2_O7 + NO = BZo_O5_NO3 : KRO2NO*0.009 ; -{13.} BZo_RO2_O9 + NO = BZo_O7_NO3 : KRO2NO*0.005 ; -{14.} BZo_RO2_O11 + NO = BZo_O9_NO3 : KRO2NO*0.12 ; -{15.} BZeo_RO2_O6 + NO = BZeo_O4_NO3 : KRO2NO*0.002 ; -{16.} BZeo_RO2_O8 + NO = BZeo_O6_NO3 : KRO2NO*0.006 ; -{17.} BZeo_RO2_O10 + NO = BZeo_O8_NO3 : KRO2NO*0.01 ; -{18.} C5_RO2_O6 + NO = C5e_O4_NO3 : KRO2NO*0.04 ; -{19.} C5_RO2_O7 + NO = C5_O5_NO3 : KRO2NO*0.004 ; -{20.} C5_RO2_O8 + NO = C5e_O6_NO3 : KRO2NO*0.008 ; -{21.} C5_RO2_O9 + NO = C5_O7_NO3 : KRO2NO*0.02 ; -{22.} C5_RO2_O10 + NO = C5e_O8_NO3 : KRO2NO*0.02 ; - -#Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO ( + NO2?!) -# simply replace "2" in the name to get back to the old equations -{23.} BZo_RO2_O7 + NO = BZo2_RO_O6 + NO2 : KRO2NO*0.897 ; -{24.} BZo_RO2_O9 + NO = BZo2_RO_O8 + NO2 : KRO2NO*0.978 ; -{25.} BZo_RO2_O11 + NO = BZo2_RO_O10 + NO2 : KRO2NO*0.93 ; -{26.} BZeo_RO2_O6 + NO = BZeo2_RO_O5 + NO2 : KRO2NO*0.898 ; -{27.} BZeo_RO2_O8 + NO = BZeo2_RO_O7 + NO2 : KRO2NO*0.894 ; -{28.} BZeo_RO2_O10 + NO = BZeo2_RO_O9 + NO2 : KRO2NO*0.59 ; -{xx.} C5_RO2_O6 + NO = C5_RO_O5 + NO2 : KRO2NO*0.96 ; -{xx.} C5_RO2_O7 + NO = C5_RO_O6 + NO2 : KRO2NO*0.998 ; -{xx.} C5_RO2_O8 + NO = C5_RO_O7 + NO2 : KRO2NO*0.996 ; -{xx.} C5_RO2_O9 + NO = C5_RO_O8 + NO2 : KRO2NO*0.98 ; -{xx.} C5_RO2_O10 + NO = C5_RO_O9 + NO2 : KRO2NO*0.98 ; - -#RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo2_RO_O6 = BZeo_RO2_O8 : KDEC*0.90 ; -{866.} BZo2_RO_O8 = BZeo_RO2_O10 : KDEC*0.85 ; -{867.} BZeo2_RO_O5 = BZo_RO2_O7 : KDEC*0.90 ; -{868.} BZeo2_RO_O7 = BZo_RO2_O9 : KDEC*0.90 ; -{869.} BZeo2_RO_O9 = BZo_RO2_O11 : KDEC*0.40 ; -{xxx.} C5_RO_O5 = C5_RO2_O7 : KDEC*0.90 ; -{xxx.} C5_RO_O6 = C5_RO2_O8 : KDEC*0.90 ; -{xxx.} C5_RO_O7 = C5_RO2_O9 : KDEC*0.85 ; -{xxx.} C5_RO_O8 = C5_RO2_O10 : KDEC*0.70 ; - -#Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo2_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.05 ; -{871.} BZo2_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.10 ; -{872.} BZo2_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.60 ; -{872.} BZo2_RO_O10 = BZo_RCO_O8_O + HO2 : KDEC*0.35 ; -{873.} BZeo2_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.05 ; -{874.} BZeo2_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.05 ; -{875.} BZeo2_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.55 ; -{xxx.} C5_RO_O5 = C5e_O4_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = C5_O5_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = C5e_O6_O + HO2 : KDEC*0.10 ; -{xxx.} C5_RO_O8 = C5_O7_O + HO2 : KDEC*0.25 ; -{xxx.} C5_RO_O9 = C5e_O8_O + HO2 : KDEC*0.50 ; -{xxx.} C5_RO_O9 = C5_O7_O + HO2 : KDEC*0.45 ; - - -#RO fragmentation: RO -> fragdummy -{876.} BZo2_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{877.} BZo2_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{878.} BZo2_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{879.} BZeo2_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{880.} BZeo2_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{881.} BZeo2_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O5 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O8 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O9 = MALDIAL + CO + HO2 : KDEC*0.05 ; - - - - - - - -#Peroxy radicals reacting with NO to form RCHO: -> RO2 + NO -> RCHO + NO2 + HO2 -#more detailed RO2 + NO -> RO + NO2; fast addition of O2 then: RCHO + HO2 -{29.} BZo_RO2_O7 + NO = BZo_O5_O + NO2 + HO2 : KRO2NO*0.1 ; -{30.} BZo_RO2_O9 + NO = BZo_O7_O + NO2 + HO2 : KRO2NO*0.02 ; -{31.} BZo_RO2_O11 + NO = BZo_O9_O + NO2 + HO2 : KRO2NO*0.03 ; -{32.} BZeo_RO2_O6 + NO = BZeo_O4_O + NO2 + HO2 : KRO2NO*0.1 ; -{33.} BZeo_RO2_O8 + NO = BZeo_O6_O + NO2 + HO2 : KRO2NO*0.1 ; -{34.} BZeo_RO2_O10 + NO = BZeo_O8_O + NO2 + HO2 : KRO2NO*0.4 ; - -#Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH -{35.} BZo_RO2_O7 + HO2 = BZo_O5_OOH : KRO2HO2*0.77*0.01 ; -{36.} BZo_RO2_O9 + HO2 = BZo_O7_OOH : KRO2HO2*0.77*0.06 ; -{37.} BZo_RO2_O11 + HO2 = BZo_O9_OOH : KRO2HO2*0.77*0.2 ; -{38.} BZeo_RO2_O6 + HO2 = BZeo_O4_OOH : KRO2HO2*0.77*0.6 ; -{39.} BZeo_RO2_O8 + HO2 = BZeo_O6_OOH : KRO2HO2*0.77*0.04 ; -{40.} BZeo_RO2_O10 + HO2 = BZeo_O8_OOH : KRO2HO2*0.77*0.55 ; -{41.} C5_RO2_O6 + HO2 = C5e_O4_OOH : KRO2HO2*0.706*0.005 ; -{42.} C5_RO2_O7 + HO2 = C5_O5_OOH : KRO2HO2*0.706*0.3 ; -{43.} C5_RO2_O8 + HO2 = C5e_O6_OOH : KRO2HO2*0.706*0.6 ; -{44.} C5_RO2_O9 + HO2 = C5_O7_OOH : KRO2HO2*0.706*0.1 ; -{45.} C5_RO2_O10 + HO2 = C5e_O8_OOH : KRO2HO2*0.706*0.6 ; - -#RO2 reacting with sum of RO2s forming alkoxy radical by O removal: -#RO2* + sum(RO2) -> RO* -{46.} BZo_RO2_O7 = BZo_RO_O6 : RO2*2.62e-11*0.6*0.4; -{47.} BZo_RO2_O9 = BZo_RO_O8 : RO2*5.38e-11*0.6*0.4; -{48.} BZo_RO2_O11 = BZo_RO_O10 : RO2*8.14e-11*0.6*0.4; -{49.} BZeo_RO2_O6 = BZeo_RO_O5 : RO2*1.24e-11*0.6*0.4; -{50.} BZeo_RO2_O8 = BZeo_RO_O7 : RO2*4e-11*0.6*0.4; -{51.} BZeo_RO2_O10 = BZeo_RO_O9 : RO2*6.76e-11*0.6*0.4; - - - -#RO2 reacting with HO2 forming RO + O2 + OH: -#RO2* + HO2 -> RO* + O2 + OH -{52.} BZo_RO2_O7 + HO2 = BZo_RO_O6 + OH : KRO2HO2*0.99*0.77; -{53.} BZo_RO2_O9 + HO2 = BZo_RO_O8 + OH: KRO2HO2*0.92*0.77; -{54.} BZo_RO2_O11 + HO2 = BZo_RO_O10 + OH: KRO2HO2*0.85*0.77; -{55.} BZeo_RO2_O6 + HO2 = BZeo_RO_O5 + OH: KRO2HO2*0.4*0.77; -{56.} BZeo_RO2_O8 + HO2 = BZeo_RO_O7 + OH: KRO2HO2*0.98*0.77; -{57.} BZeo_RO2_O10 + HO2 = BZeo_RO_O9 + OH: KRO2HO2*0.45*0.77; -{58.} C5_RO2_O6 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.995*0.77; -{59.} C5_RO2_O7 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{60.} C5_RO2_O8 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{61.} C5_RO2_O9 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.9*0.77; -{62.} C5_RO2_O10 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; - -#RO2 reacting with sum of RO2s forming R=O by OH removal: -#RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) -{63.} BZo_RO2_O7 = BZo_O5_O : RO2*2.62e-11*0.2*0.4; -{64.} BZo_RO2_O9 = BZo_O7_O : RO2*5.38e-11*0.2*0.4; -{65.} BZo_RO2_O11 = BZo_O9_O : RO2*8.14e-11*0.2*0.4; -{66.} BZeo_RO2_O6 = BZeo_O4_O : RO2*1.24e-11*0.2*0.4; -{67.} BZeo_RO2_O8 = BZeo_O6_O : RO2*4e-11*0.2*0.4; -{68.} BZeo_RO2_O10 = BZeo_O8_O : RO2*6.76e-11*0.2*0.4; -{69.} C5_RO2_O6 = C5e_O4_O : RO2*2.97e-11*0.2*0.4; -{70.} C5_RO2_O7 = C5_O5_O : RO2*4.34e-11*0.2*0.4; -{71.} C5_RO2_O8 = C5e_O6_O : RO2*5.72e-11*0.2*0.4; -{72.} C5_RO2_O9 = C5_O7_O : RO2*7.1e-11*0.2*0.4; -{73.} C5_RO2_O10 = C5e_O8_O : RO2*8.48e-11*0.2*0.4; - -#RO2 reacting with sum of RO2s forming ROH by O removal and H addition: -#RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) -{74.} BZo_RO2_O7 = BZo_O4_2OH : RO2*2.62e-11*0.21*0.4; -{75.} BZo_RO2_O9 = BZo_O6_2OH : RO2*5.38e-11*0.21*0.4; -{76.} BZo_RO2_O11 = BZo_O8_2OH : RO2*8.14e-11*0.21*0.4; -{77.} BZeo_RO2_O6 = BZeo_O3_2OH : RO2*1.24e-11*0.21*0.4; -{78.} BZeo_RO2_O8 = BZeo_O5_2OH : RO2*4e-11*0.21*0.4; -{79.} BZeo_RO2_O10 = BZeo_O7_2OH : RO2*6.76e-11*0.21*0.4; -{80.} C5_RO2_O6 = C5e_O3_2OH : RO2*2.97e-11*0.21*0.4; -{81.} C5_RO2_O7 = C5_O4_2OH : RO2*4.34e-11*0.21*0.4; -{82.} C5_RO2_O8 = C5e_O5_2OH : RO2*5.72e-11*0.21*0.4; -{83.} C5_RO2_O9 = C5_O6_2OH : RO2*7.1e-11*0.21*0.4; -{84.} C5_RO2_O10 = C5e_O7_2OH : RO2*8.48e-11*0.21*0.4; - -#RO2 dimer formation: RO2 + RO2" -> ROOR" -# ROOR formation: BZo_RO2_O7 -{85.} BZo_RO2_O7 + BZo_RO2_O7 = BZoO6_BZoO6 : 4.17e-11*1.0 ; -{86.} BZo_RO2_O7 + BZo_RO2_O9 = BZoO6_BZoO8 : 1.e-10*1.0 ; -{87.} BZo_RO2_O7 + BZo_RO2_O11 = BZoO6_BZoO10 : 9.69e-11*1.0 ; -{88.} BZo_RO2_O7 + BZeo_RO2_O6 = BZoO6_BZeoO5 : 2.79e-11*1.0 ; -{89.} BZo_RO2_O7 + BZeo_RO2_O8 = BZoO6_BZeoO7 : 5.55e-11*1.0 ; -{90.} BZo_RO2_O7 + BZeo_RO2_O10 = BZoO6_BZeoO9 : 8.31e-11*1.0 ; -{91.} BZo_RO2_O7 + C5_RO2_O6 = BZoO6_C5eO5 : 4.51e-11*1.0 ; -{92.} BZo_RO2_O7 + C5_RO2_O7 = BZoO6_C5O6 : 5.89e-11*1.0 ; -{93.} BZo_RO2_O7 + C5_RO2_O8 = BZoO6_C5eO7 : 7.27e-11*1.0 ; -{94.} BZo_RO2_O7 + C5_RO2_O9 = BZoO6_C5O8 : 8.65e-11*1.0 ; -{95.} BZo_RO2_O7 + C5_RO2_O10 = BZoO6_C5eO9 : 1e-10*1.0 ; -{96.} BZo_RO2_O7 + BZBIPERO2 = BZoO6_BZBI : 1.41e-11*0.15 ; -{97.} BZo_RO2_O7 + BZEMUCCO3 = BZoO6_BZMUa : 1.24e-11*1.0 ; -{98.} BZo_RO2_O7 + BZEMUCO2 = BZoO6_BZMUb : 2.79e-11*1.0 ; -{99.} BZo_RO2_O7 + C5DIALO2 = BZoO6_C5DI : 3e-13*1.0 ; -{100.} BZo_RO2_O7 + NPHENO2 = BZoO6_NPHa : 6.67e-11*1.0 ; -{101.} BZo_RO2_O7 + PHENO2 = BZoO6_PHEN : 2.79e-11*1.0 ; -{102.} BZo_RO2_O7 + MALDIALCO3 = BZoO6_MALa : 3e-13*1.0 ; -{103.} BZo_RO2_O7 + EPXDLCO3 = BZoO6_EPX : 3e-13*1.0 ; -{104.} BZo_RO2_O7 + C3DIALO2 = BZoO6_C3DI : 3e-13*1.0 ; -{105.} BZo_RO2_O7 + MALDIALO2 = BZoO6_MALb : 3e-13*1.0 ; -{106.} BZo_RO2_O7 + C6H5O2 = BZoO6_C6a : 3e-13*1.0 ; -{107.} BZo_RO2_O7 + NBZFUO2 = BZoO6_NBZa : 3.05e-11*1.0 ; -{108.} BZo_RO2_O7 + BZFUO2 = BZoO6_BZFU : 3e-13*1.0 ; -{109.} BZo_RO2_O7 + HCOCOHCO3 = BZoO6_C3a : 3e-13*1.0 ; -{110.} BZo_RO2_O7 + CATEC1O2 = BZoO6_CATE : 3e-13*1.0 ; -{111.} BZo_RO2_O7 + HCOCO3 = BZoO6_C2a : 3e-13*1.0 ; -{112.} BZo_RO2_O7 + HCOCH2O2 = BZoO6_C2b : 3e-13*1.0 ; -{113.} BZo_RO2_O7 + NPHEN1O2 = BZoO6_NPHb : 9.78e-12*1.0 ; -{114.} BZo_RO2_O7 + NNCATECO2 = BZoO6_NNC : 1e-10*1.0 ; -{115.} BZo_RO2_O7 + NCATECO2 = BZoO6_NCAT : 8.05e-11*1.0 ; -{116.} BZo_RO2_O7 + NBZQO2 = BZoO6_NBZb : 5.12e-11*1.0 ; -{117.} BZo_RO2_O7 + PBZQO2 = BZoO6_PBZ : 1.24e-11*1.0 ; -{118.} BZo_RO2_O7 + MALANHYO2 = BZoO6_MALc : 3.75e-12*1.0 ; -{119.} BZo_RO2_O7 + NDNPHENO2 = BZoO6_NDN : 1e-10*1.0 ; -{120.} BZo_RO2_O7 + DNPHENO2 = BZoO6_DNP : 1e-10*1.0 ; -{121.} BZo_RO2_O7 + HOCH2CO3 = BZoO6_C2c : 3e-13*1.0 ; -{122.} BZo_RO2_O7 + C5CO2OHCO3 = BZoO6_C5a : 2.62e-11*1.0 ; -{123.} BZo_RO2_O7 + C4CO2DBCO3 = BZoO6_C4a : 3e-13*1.0 ; -# ROOR formation: BZo_RO2_O9 -{124.} BZo_RO2_O9 + BZo_RO2_O9 = BZoO8_BZoO8 : 9.69e-11*1.0 ; -{125.} BZo_RO2_O9 + BZo_RO2_O11 = BZoO8_BZoO10 : 1e-10*1.0 ; -{126.} BZo_RO2_O9 + BZeo_RO2_O6 = BZoO8_BZeoO5 : 5.55e-11*1.0 ; -{127.} BZo_RO2_O9 + BZeo_RO2_O8 = BZoO8_BZeoO7 : 8.31e-11*1.0 ; -{128.} BZo_RO2_O9 + BZeo_RO2_O10 = BZoO8_BZeoO9 : 1e-10*1.0 ; -{129.} BZo_RO2_O9 + C5_RO2_O6 = BZoO8_C5eO5 : 7.27e-11*1.0 ; -{130.} BZo_RO2_O9 + C5_RO2_O7 = BZoO8_C5O6 : 8.65e-11*1.0 ; -{131.} BZo_RO2_O9 + C5_RO2_O8 = BZoO8_C5eO7 : 1e-10*1.0 ; -{132.} BZo_RO2_O9 + C5_RO2_O9 = BZoO8_C5O8 : 1e-10*1.0 ; -{133.} BZo_RO2_O9 + C5_RO2_O10 = BZoO8_C5eO9 : 1e-10*1.0 ; -{134.} BZo_RO2_O9 + BZBIPERO2 = BZoO8_BZBI : 4.17e-11*0.5 ; -{135.} BZo_RO2_O9 + BZEMUCCO3 = BZoO8_BZMUa : 4e-11*1.0 ; -{136.} BZo_RO2_O9 + BZEMUCO2 = BZoO8_BZMUb : 5.55e-11*1.0 ; -{137.} BZo_RO2_O9 + C5DIALO2 = BZoO8_C5DI : 1.58e-11*1.0 ; -{138.} BZo_RO2_O9 + NPHENO2 = BZoO8_NPHa : 9.43e-11*1.0 ; -{139.} BZo_RO2_O9 + PHENO2 = BZoO8_PHEN : 5.55e-11*1.0 ; -{140.} BZo_RO2_O9 + MALDIALCO3 = BZoO8_MALa : 3.75e-12*1.0 ; -{141.} BZo_RO2_O9 + EPXDLCO3 = BZoO8_EPX : 1.75e-11*1.0 ; -{142.} BZo_RO2_O9 + C3DIALO2 = BZoO8_C3DI : 3e-13*1.0 ; -{143.} BZo_RO2_O9 + MALDIALO2 = BZoO8_MALb : 1.93e-11*1.0 ; -{144.} BZo_RO2_O9 + C6H5O2 = BZoO8_C6a : 3e-13*1.0 ; -{145.} BZo_RO2_O9 + NBZFUO2 = BZoO8_NBZa : 5.81e-11*1.0 ; -{146.} BZo_RO2_O9 + BZFUO2 = BZoO8_BZFU : 1.93e-11*1.0 ; -{147.} BZo_RO2_O9 + HCOCOHCO3 = BZoO8_C3a : 7.2e-12*1.0 ; -{148.} BZo_RO2_O9 + CATEC1O2 = BZoO8_CATE : 1.24e-11*1.0 ; -{149.} BZo_RO2_O9 + HCOCO3 = BZoO8_C2a : 3e-13*1.0 ; -{150.} BZo_RO2_O9 + HCOCH2O2 = BZoO8_C2b : 3e-13*1.0 ; -{151.} BZo_RO2_O9 + NPHEN1O2 = BZoO8_NPHb : 3.74e-11*1.0 ; -{152.} BZo_RO2_O9 + NNCATECO2 = BZoO8_NNC : 1e-10*1.0 ; -{153.} BZo_RO2_O9 + NCATECO2 = BZoO8_NCAT : 1e-10*1.0 ; -{154.} BZo_RO2_O9 + NBZQO2 = BZoO8_NBZb : 7.87e-11*1.0 ; -{155.} BZo_RO2_O9 + PBZQO2 = BZoO8_PBZ : 4e-11*1.0 ; -{156.} BZo_RO2_O9 + MALANHYO2 = BZoO8_MALc : 3.13e-11*1.0 ; -{157.} BZo_RO2_O9 + NDNPHENO2 = BZoO8_NDN : 1e-10*1.0 ; -{158.} BZo_RO2_O9 + DNPHENO2 = BZoO8_DNP : 1e-10*1.0 ; -{159.} BZo_RO2_O9 + HOCH2CO3 = BZoO8_C2c : 3e-13*1.0 ; -{160.} BZo_RO2_O9 + C5CO2OHCO3 = BZoO8_C5a : 5.37e-11*1.0 ; -{161.} BZo_RO2_O9 + C4CO2DBCO3 = BZoO8_C4a : 2.79e-11*1.0 ; -# ROOR formation: BZo_RO2_O11 -{162.} BZo_RO2_O11 + BZo_RO2_O11 = BZoO10_BZoO10 : 1e-10*1.0 ; -{163.} BZo_RO2_O11 + BZeo_RO2_O6 = BZoO10_BZeoO5 : 8.31e-11*1.0 ; -{164.} BZo_RO2_O11 + BZeo_RO2_O8 = BZoO10_BZeoO7 : 1e-10*1.0 ; -{165.} BZo_RO2_O11 + BZeo_RO2_O10 = BZoO10_BZeoO9 : 1e-10*1.0 ; -{166.} BZo_RO2_O11 + C5_RO2_O6 = BZoO10_C5eO5 : 1e-10*1.0 ; -{167.} BZo_RO2_O11 + C5_RO2_O7 = BZoO10_C5O6 : 1e-10*1.0 ; -{168.} BZo_RO2_O11 + C5_RO2_O8 = BZoO10_C5eO7 : 1e-10*1.0 ; -{169.} BZo_RO2_O11 + C5_RO2_O9 = BZoO10_C5O8 : 1e-10*1.0 ; -{170.} BZo_RO2_O11 + C5_RO2_O10 = BZoO10_C5eO9 : 1e-10*1.0 ; -{171.} BZo_RO2_O11 + BZBIPERO2 = BZoO10_BZBI : 1.e-10*1.0 ; -{172.} BZo_RO2_O11 + BZEMUCCO3 = BZoO10_BZMUa : 6.75e-11*1.0 ; -{173.} BZo_RO2_O11 + BZEMUCO2 = BZoO10_BZMUb : 8.31e-11*1.0 ; -{174.} BZo_RO2_O11 + C5DIALO2 = BZoO10_C5DI : 4.34e-11*1.0 ; -{175.} BZo_RO2_O11 + NPHENO2 = BZoO10_NPHa : 1e-10*1.0 ; -{176.} BZo_RO2_O11 + PHENO2 = BZoO10_PHEN : 8.31e-11*1.0 ; -{177.} BZo_RO2_O11 + MALDIALCO3 = BZoO10_MALa : 3.13e-11*1.0 ; -{178.} BZo_RO2_O11 + EPXDLCO3 = BZoO10_EPX : 4.51e-11*1.0 ; -{179.} BZo_RO2_O11 + C3DIALO2 = BZoO10_C3DI : 2.1e-11*1.0 ; -{180.} BZo_RO2_O11 + MALDIALO2 = BZoO10_MALb : 4.69e-11*1.0 ; -{181.} BZo_RO2_O11 + C6H5O2 = BZoO10_C6a : 2.62e-11*1.0 ; -{182.} BZo_RO2_O11 + NBZFUO2 = BZoO10_NBZa : 8.56e-11*1.0 ; -{183.} BZo_RO2_O11 + BZFUO2 = BZoO10_BZFU : 4.69e-11*1.0 ; -{184.} BZo_RO2_O11 + HCOCOHCO3 = BZoO10_C3a : 3.48e-11*1.0 ; -{185.} BZo_RO2_O11 + CATEC1O2 = BZoO10_CATE : 4e-11*1.0 ; -{186.} BZo_RO2_O11 + HCOCO3 = BZoO10_C2a : 8.92e-12*1.0 ; -{187.} BZo_RO2_O11 + HCOCH2O2 = BZoO10_C2b : 3e-13*1.0 ; -{188.} BZo_RO2_O11 + NPHEN1O2 = BZoO10_NPHb : 6.5e-11*1.0 ; -{189.} BZo_RO2_O11 + NNCATECO2 = BZoO10_NNC : 1e-10*1.0 ; -{190.} BZo_RO2_O11 + NCATECO2 = BZoO10_NCAT : 1e-10*1.0 ; -{191.} BZo_RO2_O11 + NBZQO2 = BZoO10_NBZb : 1e-10*1.0 ; -{192.} BZo_RO2_O11 + PBZQO2 = BZoO10_PBZ : 6.75e-11*1.0 ; -{193.} BZo_RO2_O11 + MALANHYO2 = BZoO10_MALc : 5.89e-11*1.0 ; -{194.} BZo_RO2_O11 + NDNPHENO2 = BZoO10_NDN : 1e-10*1.0 ; -{195.} BZo_RO2_O11 + DNPHENO2 = BZoO10_DNP : 1e-10*1.0 ; -{196.} BZo_RO2_O11 + HOCH2CO3 = BZoO10_C2c : 1.06e-11*1.0 ; -{197.} BZo_RO2_O11 + C5CO2OHCO3 = BZoO10_C5a : 8.13e-11*1.0 ; -{198.} BZo_RO2_O11 + C4CO2DBCO3 = BZoO10_C4a : 5.55e-11*1.0 ; -# ROOR formation: BZeo_RO2_O6 -{199.} BZeo_RO2_O6 + BZeo_RO2_O6 = BZeoO5_BZeoO5 : 1.41e-11*1.0 ; -{200.} BZeo_RO2_O6 + BZeo_RO2_O8 = BZeoO5_BZeoO7 : 4.17e-11*1.0 ; -{201.} BZeo_RO2_O6 + BZeo_RO2_O10 = BZeoO5_BZeoO9 : 1.e-10*1.0 ; -{202.} BZeo_RO2_O6 + C5_RO2_O6 = BZeoO5_C5eO5 : 3.13e-11*1.0 ; -{203.} BZeo_RO2_O6 + C5_RO2_O7 = BZeoO5_C5O6 : 4.51e-11*1.0 ; -{204.} BZeo_RO2_O6 + C5_RO2_O8 = BZeoO5_C5eO7 : 5.89e-11*1.0 ; -{205.} BZeo_RO2_O6 + C5_RO2_O9 = BZeoO5_C5O8 : 7.27e-11*1.0 ; -{206.} BZeo_RO2_O6 + C5_RO2_O10 = BZeoO5_C5eO9 : 8.65e-11*1.0 ; -{207.} BZeo_RO2_O6 + BZBIPERO2 = BZeoO5_BZBI : 3e-13*1.0 ; -{208.} BZeo_RO2_O6 + BZEMUCCO3 = BZeoO5_BZMUa : 3e-13*1.0 ; -{209.} BZeo_RO2_O6 + BZEMUCO2 = BZeoO5_BZMUb : 1.41e-11*1.0 ; -{210.} BZeo_RO2_O6 + C5DIALO2 = BZeoO5_C5DI : 3e-13*1.0 ; -{211.} BZeo_RO2_O6 + NPHENO2 = BZeoO5_NPHa : 5.29e-11*1.0 ; -{212.} BZeo_RO2_O6 + PHENO2 = BZeoO5_PHEN : 1.41e-11*1.0 ; -{213.} BZeo_RO2_O6 + MALDIALCO3 = BZeoO5_MALa : 3e-13*1.0 ; -{214.} BZeo_RO2_O6 + EPXDLCO3 = BZeoO5_EPX : 3e-13*1.0 ; -{215.} BZeo_RO2_O6 + C3DIALO2 = BZeoO5_C3DI : 3e-13*1.0 ; -{216.} BZeo_RO2_O6 + MALDIALO2 = BZeoO5_MALb : 3e-13*1.0 ; -{217.} BZeo_RO2_O6 + C6H5O2 = BZeoO5_C6a : 3e-13*1.0 ; -{218.} BZeo_RO2_O6 + NBZFUO2 = BZeoO5_NBZa : 1.67e-11*1.0 ; -{219.} BZeo_RO2_O6 + BZFUO2 = BZeoO5_BZFU : 3e-13*1.0 ; -{220.} BZeo_RO2_O6 + HCOCOHCO3 = BZeoO5_C3a : 3e-13*1.0 ; -{221.} BZeo_RO2_O6 + CATEC1O2 = BZeoO5_CATE : 3e-13*1.0 ; -{222.} BZeo_RO2_O6 + HCOCO3 = BZeoO5_C2a : 3e-13*1.0 ; -{223.} BZeo_RO2_O6 + HCOCH2O2 = BZeoO5_C2b : 3e-13*1.0 ; -{224.} BZeo_RO2_O6 + NPHEN1O2 = BZeoO5_NPHb : 3e-13*1.0 ; -{225.} BZeo_RO2_O6 + NNCATECO2 = BZeoO5_NNC : 1e-10*1.0 ; -{226.} BZeo_RO2_O6 + NCATECO2 = BZeoO5_NCAT : 6.67e-11*1.0 ; -{227.} BZeo_RO2_O6 + NBZQO2 = BZeoO5_NBZb : 3.74e-11*1.0 ; -{228.} BZeo_RO2_O6 + PBZQO2 = BZeoO5_PBZ : 3e-13*1.0 ; -{229.} BZeo_RO2_O6 + MALANHYO2 = BZeoO5_MALc : 3e-13*1.0 ; -{230.} BZeo_RO2_O6 + NDNPHENO2 = BZeoO5_NDN : 1e-10*1.0 ; -{231.} BZeo_RO2_O6 + DNPHENO2 = BZeoO5_DNP : 9.17e-11*1.0 ; -{232.} BZeo_RO2_O6 + HOCH2CO3 = BZeoO5_C2c : 3e-13*1.0 ; -{233.} BZeo_RO2_O6 + C5CO2OHCO3 = BZeoO5_C5a : 1.24e-11*1.0 ; -{234.} BZeo_RO2_O6 + C4CO2DBCO3 = BZeoO5_C4a : 3e-13*1.0 ; -# ROOR formation: BZeo_RO2_O8 -{235.} BZeo_RO2_O8 + BZeo_RO2_O8 = BZeoO7_BZeoO7 : 1.e-10*1.0 ; -{236.} BZeo_RO2_O8 + BZeo_RO2_O10 = BZeoO7_BZeoO9 : 9.69e-11*1.0 ; -{237.} BZeo_RO2_O8 + C5_RO2_O6 = BZeoO7_C5eO5 : 5.89e-11*1.0 ; -{238.} BZeo_RO2_O8 + C5_RO2_O7 = BZeoO7_C5O6 : 7.27e-11*1.0 ; -{239.} BZeo_RO2_O8 + C5_RO2_O8 = BZeoO7_C5eO7 : 8.65e-11*1.0 ; -{240.} BZeo_RO2_O8 + C5_RO2_O9 = BZeoO7_C5O8 : 1e-10*1.0 ; -{241.} BZeo_RO2_O8 + C5_RO2_O10 = BZeoO7_C5eO9 : 1e-10*1.0 ; -{242.} BZeo_RO2_O8 + BZBIPERO2 = BZeoO7_BZBI : 2.79e-11*0.3 ; -{243.} BZeo_RO2_O8 + BZEMUCCO3 = BZeoO7_BZMUa : 2.62e-11*1.0 ; -{244.} BZeo_RO2_O8 + BZEMUCO2 = BZeoO7_BZMUb : 4.17e-11*1.0 ; -{245.} BZeo_RO2_O8 + C5DIALO2 = BZeoO7_C5DI : 2.02e-12*1.0 ; -{246.} BZeo_RO2_O8 + NPHENO2 = BZeoO7_NPHa : 8.05e-11*1.0 ; -{247.} BZeo_RO2_O8 + PHENO2 = BZeoO7_PHEN : 4.17e-11*1.0 ; -{248.} BZeo_RO2_O8 + MALDIALCO3 = BZeoO7_MALa : 3e-13*1.0 ; -{249.} BZeo_RO2_O8 + EPXDLCO3 = BZeoO7_EPX : 3.75e-12*1.0 ; -{250.} BZeo_RO2_O8 + C3DIALO2 = BZeoO7_C3DI : 3e-13*1.0 ; -{251.} BZeo_RO2_O8 + MALDIALO2 = BZeoO7_MALb : 5.47e-12*1.0 ; -{252.} BZeo_RO2_O8 + C6H5O2 = BZeoO7_C6a : 3e-13*1.0 ; -{253.} BZeo_RO2_O8 + NBZFUO2 = BZeoO7_NBZa : 4.43e-11*1.0 ; -{254.} BZeo_RO2_O8 + BZFUO2 = BZeoO7_BZFU : 5.47e-12*1.0 ; -{255.} BZeo_RO2_O8 + HCOCOHCO3 = BZeoO7_C3a : 3e-13*1.0 ; -{256.} BZeo_RO2_O8 + CATEC1O2 = BZeoO7_CATE : 3e-13*1.0 ; -{257.} BZeo_RO2_O8 + HCOCO3 = BZeoO7_C2a : 3e-13*1.0 ; -{258.} BZeo_RO2_O8 + HCOCH2O2 = BZeoO7_C2b : 3e-13*1.0 ; -{259.} BZeo_RO2_O8 + NPHEN1O2 = BZeoO7_NPHb : 2.36e-11*1.0 ; -{260.} BZeo_RO2_O8 + NNCATECO2 = BZeoO7_NNC : 1e-10*1.0 ; -{261.} BZeo_RO2_O8 + NCATECO2 = BZeoO7_NCAT : 9.43e-11*1.0 ; -{262.} BZeo_RO2_O8 + NBZQO2 = BZeoO7_NBZb : 6.5e-11*1.0 ; -{263.} BZeo_RO2_O8 + PBZQO2 = BZeoO7_PBZ : 2.62e-11*1.0 ; -{264.} BZeo_RO2_O8 + MALANHYO2 = BZeoO7_MALc : 1.75e-11*1.0 ; -{265.} BZeo_RO2_O8 + NDNPHENO2 = BZeoO7_NDN : 1e-10*1.0 ; -{266.} BZeo_RO2_O8 + DNPHENO2 = BZeoO7_DNP : 1e-10*1.0 ; -{267.} BZeo_RO2_O8 + HOCH2CO3 = BZeoO7_C2c : 3e-13*1.0 ; -{268.} BZeo_RO2_O8 + C5CO2OHCO3 = BZeoO7_C5a : 4e-11*1.0 ; -{269.} BZeo_RO2_O8 + C4CO2DBCO3 = BZeoO7_C4a : 1.41e-11*1.0 ; -# ROOR formation: BZeo_RO2_O10 -{270.} BZeo_RO2_O10 + BZeo_RO2_O10 = BZeoO9_BZeoO9 : 1e-10*1.0 ; -{271.} BZeo_RO2_O10 + C5_RO2_O6 = BZeoO9_C5eO5 : 8.65e-11*1.0 ; -{272.} BZeo_RO2_O10 + C5_RO2_O7 = BZeoO9_C5O6 : 1e-10*1.0 ; -{273.} BZeo_RO2_O10 + C5_RO2_O8 = BZeoO9_C5eO7 : 1e-10*1.0 ; -{274.} BZeo_RO2_O10 + C5_RO2_O9 = BZeoO9_C5O8 : 1e-10*1.0 ; -{275.} BZeo_RO2_O10 + C5_RO2_O10 = BZeoO9_C5eO9 : 1e-10*1.0 ; -{276.} BZeo_RO2_O10 + BZBIPERO2 = BZeoO9_BZBI : 5.55e-11*1.0 ; -{277.} BZeo_RO2_O10 + BZEMUCCO3 = BZeoO9_BZMUa : 5.37e-11*1.0 ; -{278.} BZeo_RO2_O10 + BZEMUCO2 = BZeoO9_BZMUb : 1.e-10*1.0 ; -{279.} BZeo_RO2_O10 + C5DIALO2 = BZeoO9_C5DI : 2.96e-11*1.0 ; -{280.} BZeo_RO2_O10 + NPHENO2 = BZeoO9_NPHa : 1e-10*1.0 ; -{281.} BZeo_RO2_O10 + PHENO2 = BZeoO9_PHEN : 1.e-10*1.0 ; -{282.} BZeo_RO2_O10 + MALDIALCO3 = BZeoO9_MALa : 1.75e-11*1.0 ; -{283.} BZeo_RO2_O10 + EPXDLCO3 = BZeoO9_EPX : 3.13e-11*1.0 ; -{284.} BZeo_RO2_O10 + C3DIALO2 = BZeoO9_C3DI : 7.2e-12*1.0 ; -{285.} BZeo_RO2_O10 + MALDIALO2 = BZeoO9_MALb : 3.31e-11*1.0 ; -{286.} BZeo_RO2_O10 + C6H5O2 = BZeoO9_C6a : 1.24e-11*1.0 ; -{287.} BZeo_RO2_O10 + NBZFUO2 = BZeoO9_NBZa : 7.19e-11*1.0 ; -{288.} BZeo_RO2_O10 + BZFUO2 = BZeoO9_BZFU : 3.31e-11*1.0 ; -{289.} BZeo_RO2_O10 + HCOCOHCO3 = BZeoO9_C3a : 2.1e-11*1.0 ; -{290.} BZeo_RO2_O10 + CATEC1O2 = BZeoO9_CATE : 2.62e-11*1.0 ; -{291.} BZeo_RO2_O10 + HCOCO3 = BZeoO9_C2a : 3e-13*1.0 ; -{292.} BZeo_RO2_O10 + HCOCH2O2 = BZeoO9_C2b : 3e-13*1.0 ; -{293.} BZeo_RO2_O10 + NPHEN1O2 = BZeoO9_NPHb : 5.12e-11*1.0 ; -{294.} BZeo_RO2_O10 + NNCATECO2 = BZeoO9_NNC : 1e-10*1.0 ; -{295.} BZeo_RO2_O10 + NCATECO2 = BZeoO9_NCAT : 1e-10*1.0 ; -{296.} BZeo_RO2_O10 + NBZQO2 = BZeoO9_NBZb : 9.25e-11*1.0 ; -{297.} BZeo_RO2_O10 + PBZQO2 = BZeoO9_PBZ : 5.37e-11*1.0 ; -{298.} BZeo_RO2_O10 + MALANHYO2 = BZeoO9_MALc : 4.51e-11*1.0 ; -{299.} BZeo_RO2_O10 + NDNPHENO2 = BZeoO9_NDN : 1e-10*1.0 ; -{300.} BZeo_RO2_O10 + DNPHENO2 = BZeoO9_DNP : 1e-10*1.0 ; -{301.} BZeo_RO2_O10 + HOCH2CO3 = BZeoO9_C2c : 3e-13*1.0 ; -{302.} BZeo_RO2_O10 + C5CO2OHCO3 = BZeoO9_C5a : 6.75e-11*1.0 ; -{303.} BZeo_RO2_O10 + C4CO2DBCO3 = BZeoO9_C4a : 4.17e-11*1.0 ; -# ROOR formation: C5_RO2_O6 -{304.} C5_RO2_O6 + C5_RO2_O6 = C5eO5_C5eO5 : 4.86e-11*1.0 ; -{305.} C5_RO2_O6 + C5_RO2_O7 = C5eO5_C5O6 : 6.24e-11*1.0 ; -{306.} C5_RO2_O6 + C5_RO2_O8 = C5eO5_C5eO7 : 7.62e-11*1.0 ; -{307.} C5_RO2_O6 + C5_RO2_O9 = C5eO5_C5O8 : 9e-11*1.0 ; -{308.} C5_RO2_O6 + C5_RO2_O10 = C5eO5_C5eO9 : 1e-10*1.0 ; -{309.} C5_RO2_O6 + BZBIPERO2 = C5eO5_BZBI : 1.75e-11*1.0 ; -{310.} C5_RO2_O6 + BZEMUCCO3 = C5eO5_BZMUa : 1.58e-11*1.0 ; -{311.} C5_RO2_O6 + BZEMUCO2 = C5eO5_BZMUb : 3.13e-11*1.0 ; -{312.} C5_RO2_O6 + C5DIALO2 = C5eO5_C5DI : 3e-13*1.0 ; -{313.} C5_RO2_O6 + NPHENO2 = C5eO5_NPHa : 7.01e-11*1.0 ; -{314.} C5_RO2_O6 + PHENO2 = C5eO5_PHEN : 3.13e-11*1.0 ; -{315.} C5_RO2_O6 + MALDIALCO3 = C5eO5_MALa : 3e-13*1.0 ; -{316.} C5_RO2_O6 + EPXDLCO3 = C5eO5_EPX : 3e-13*1.0 ; -{317.} C5_RO2_O6 + C3DIALO2 = C5eO5_C3DI : 3e-13*1.0 ; -{318.} C5_RO2_O6 + MALDIALO2 = C5eO5_MALb : 3e-13*1.0 ; -{319.} C5_RO2_O6 + C6H5O2 = C5eO5_C6a : 3e-13*1.0 ; -{320.} C5_RO2_O6 + NBZFUO2 = C5eO5_NBZa : 3.39e-11*1.0 ; -{321.} C5_RO2_O6 + BZFUO2 = C5eO5_BZFU : 3e-13*1.0 ; -{322.} C5_RO2_O6 + HCOCOHCO3 = C5eO5_C3a : 3e-13*1.0 ; -{323.} C5_RO2_O6 + CATEC1O2 = C5eO5_CATE : 3e-13*1.0 ; -{324.} C5_RO2_O6 + HCOCO3 = C5eO5_C2a : 3e-13*1.0 ; -{325.} C5_RO2_O6 + HCOCH2O2 = C5eO5_C2b : 3e-13*1.0 ; -{326.} C5_RO2_O6 + NPHEN1O2 = C5eO5_NPHb : 1.32e-11*1.0 ; -{327.} C5_RO2_O6 + NNCATECO2 = C5eO5_NNC : 1e-10*1.0 ; -{328.} C5_RO2_O6 + NCATECO2 = C5eO5_NCAT : 8.39e-11*1.0 ; -{329.} C5_RO2_O6 + NBZQO2 = C5eO5_NBZb : 5.46e-11*1.0 ; -{330.} C5_RO2_O6 + PBZQO2 = C5eO5_PBZ : 1.58e-11*1.0 ; -{331.} C5_RO2_O6 + MALANHYO2 = C5eO5_MALc : 7.2e-12*1.0 ; -{332.} C5_RO2_O6 + NDNPHENO2 = C5eO5_NDN : 1e-10*1.0 ; -{333.} C5_RO2_O6 + DNPHENO2 = C5eO5_DNP : 1e-10*1.0 ; -{334.} C5_RO2_O6 + HOCH2CO3 = C5eO5_C2c : 3e-13*1.0 ; -{335.} C5_RO2_O6 + C5CO2OHCO3 = C5eO5_C5a : 2.96e-11*1.0 ; -{336.} C5_RO2_O6 + C4CO2DBCO3 = C5eO5_C4a : 3.75e-12*1.0 ; -# ROOR formation: C5_RO2_O7 -{337.} C5_RO2_O7 + C5_RO2_O7 = C5O6_C5O6 : 7.62e-11*1.0 ; -{338.} C5_RO2_O7 + C5_RO2_O8 = C5O6_C5eO7 : 9e-11*1.0 ; -{339.} C5_RO2_O7 + C5_RO2_O9 = C5O6_C5O8 : 1e-10*1.0 ; -{340.} C5_RO2_O7 + C5_RO2_O10 = C5O6_C5eO9 : 1e-10*1.0 ; -{341.} C5_RO2_O7 + BZBIPERO2 = C5O6_BZBI : 3.13e-11*1.0 ; -{342.} C5_RO2_O7 + BZEMUCCO3 = C5O6_BZMUa : 2.96e-11*1.0 ; -{343.} C5_RO2_O7 + BZEMUCO2 = C5O6_BZMUb : 4.51e-11*1.0 ; -{344.} C5_RO2_O7 + C5DIALO2 = C5O6_C5DI : 5.47e-12*1.0 ; -{345.} C5_RO2_O7 + NPHENO2 = C5O6_NPHa : 8.39e-11*1.0 ; -{346.} C5_RO2_O7 + PHENO2 = C5O6_PHEN : 4.51e-11*1.0 ; -{347.} C5_RO2_O7 + MALDIALCO3 = C5O6_MALa : 3e-13*1.0 ; -{348.} C5_RO2_O7 + EPXDLCO3 = C5O6_EPX : 7.2e-12*1.0 ; -{349.} C5_RO2_O7 + C3DIALO2 = C5O6_C3DI : 3e-13*1.0 ; -{350.} C5_RO2_O7 + MALDIALO2 = C5O6_MALb : 8.92e-12*1.0 ; -{351.} C5_RO2_O7 + C6H5O2 = C5O6_C6a : 3e-13*1.0 ; -{352.} C5_RO2_O7 + NBZFUO2 = C5O6_NBZa : 4.77e-11*1.0 ; -{353.} C5_RO2_O7 + BZFUO2 = C5O6_BZFU : 8.92e-12*1.0 ; -{354.} C5_RO2_O7 + HCOCOHCO3 = C5O6_C3a : 3e-13*1.0 ; -{355.} C5_RO2_O7 + CATEC1O2 = C5O6_CATE : 2.02e-12*1.0 ; -{356.} C5_RO2_O7 + HCOCO3 = C5O6_C2a : 3e-13*1.0 ; -{357.} C5_RO2_O7 + HCOCH2O2 = C5O6_C2b : 3e-13*1.0 ; -{358.} C5_RO2_O7 + NPHEN1O2 = C5O6_NPHb : 2.7e-11*1.0 ; -{359.} C5_RO2_O7 + NNCATECO2 = C5O6_NNC : 1e-10*1.0 ; -{360.} C5_RO2_O7 + NCATECO2 = C5O6_NCAT : 9.77e-11*1.0 ; -{361.} C5_RO2_O7 + NBZQO2 = C5O6_NBZb : 6.84e-11*1.0 ; -{362.} C5_RO2_O7 + PBZQO2 = C5O6_PBZ : 2.96e-11*1.0 ; -{363.} C5_RO2_O7 + MALANHYO2 = C5O6_MALc : 2.1e-11*1.0 ; -{364.} C5_RO2_O7 + NDNPHENO2 = C5O6_NDN : 1e-10*1.0 ; -{365.} C5_RO2_O7 + DNPHENO2 = C5O6_DNP : 1e-10*1.0 ; -{366.} C5_RO2_O7 + HOCH2CO3 = C5O6_C2c : 3e-13*1.0 ; -{367.} C5_RO2_O7 + C5CO2OHCO3 = C5O6_C5a : 4.34e-11*1.0 ; -{368.} C5_RO2_O7 + C4CO2DBCO3 = C5O6_C4a : 1.75e-11*1.0 ; -# ROOR formation: C5_RO2_O8 -{369.} C5_RO2_O8 + C5_RO2_O8 = C5eO7_C5eO7 : 1e-10*1.0 ; -{370.} C5_RO2_O8 + C5_RO2_O9 = C5eO7_C5O8 : 1e-10*1.0 ; -{371.} C5_RO2_O8 + C5_RO2_O10 = C5eO7_C5eO9 : 1e-10*1.0 ; -{372.} C5_RO2_O8 + BZBIPERO2 = C5eO7_BZBI : 4.51e-11*0.3 ; -{373.} C5_RO2_O8 + BZEMUCCO3 = C5eO7_BZMUa : 4.34e-11*1.0 ; -{374.} C5_RO2_O8 + BZEMUCO2 = C5eO7_BZMUb : 5.89e-11*1.0 ; -{375.} C5_RO2_O8 + C5DIALO2 = C5eO7_C5DI : 1.93e-11*1.0 ; -{376.} C5_RO2_O8 + NPHENO2 = C5eO7_NPHa : 9.77e-11*1.0 ; -{377.} C5_RO2_O8 + PHENO2 = C5eO7_PHEN : 5.89e-11*1.0 ; -{378.} C5_RO2_O8 + MALDIALCO3 = C5eO7_MALa : 7.2e-12*1.0 ; -{379.} C5_RO2_O8 + EPXDLCO3 = C5eO7_EPX : 2.1e-11*1.0 ; -{380.} C5_RO2_O8 + C3DIALO2 = C5eO7_C3DI : 3e-13*1.0 ; -{381.} C5_RO2_O8 + MALDIALO2 = C5eO7_MALb : 2.27e-11*1.0 ; -{382.} C5_RO2_O8 + C6H5O2 = C5eO7_C6a : 2.02e-12*1.0 ; -{383.} C5_RO2_O8 + NBZFUO2 = C5eO7_NBZa : 6.15e-11*1.0 ; -{384.} C5_RO2_O8 + BZFUO2 = C5eO7_BZFU : 2.27e-11*1.0 ; -{385.} C5_RO2_O8 + HCOCOHCO3 = C5eO7_C3a : 1.06e-11*1.0 ; -{386.} C5_RO2_O8 + CATEC1O2 = C5eO7_CATE : 1.58e-11*1.0 ; -{387.} C5_RO2_O8 + HCOCO3 = C5eO7_C2a : 3e-13*1.0 ; -{388.} C5_RO2_O8 + HCOCH2O2 = C5eO7_C2b : 3e-13*1.0 ; -{389.} C5_RO2_O8 + NPHEN1O2 = C5eO7_NPHb : 4.08e-11*1.0 ; -{390.} C5_RO2_O8 + NNCATECO2 = C5eO7_NNC : 1e-10*1.0 ; -{391.} C5_RO2_O8 + NCATECO2 = C5eO7_NCAT : 1e-10*1.0 ; -{392.} C5_RO2_O8 + NBZQO2 = C5eO7_NBZb : 8.22e-11*1.0 ; -{393.} C5_RO2_O8 + PBZQO2 = C5eO7_PBZ : 4.34e-11*1.0 ; -{394.} C5_RO2_O8 + MALANHYO2 = C5eO7_MALc : 3.48e-11*1.0 ; -{395.} C5_RO2_O8 + NDNPHENO2 = C5eO7_NDN : 1e-10*1.0 ; -{396.} C5_RO2_O8 + DNPHENO2 = C5eO7_DNP : 1e-10*1.0 ; -{397.} C5_RO2_O8 + HOCH2CO3 = C5eO7_C2c : 3e-13*1.0 ; -{398.} C5_RO2_O8 + C5CO2OHCO3 = C5eO7_C5a : 5.72e-11*1.0 ; -{399.} C5_RO2_O8 + C4CO2DBCO3 = C5eO7_C4a : 3.13e-11*1.0 ; -# ROOR formation: C5_RO2_O9 -{400.} C5_RO2_O9 + C5_RO2_O9 = C5O8_C5O8 : 1e-10*1.0 ; -{401.} C5_RO2_O9 + C5_RO2_O10 = C5O8_C5eO9 : 1e-10*1.0 ; -{402.} C5_RO2_O9 + BZBIPERO2 = C5O8_BZBI : 5.89e-11*1.0 ; -{403.} C5_RO2_O9 + BZEMUCCO3 = C5O8_BZMUa : 5.72e-11*1.0 ; -{404.} C5_RO2_O9 + BZEMUCO2 = C5O8_BZMUb : 7.27e-11*1.0 ; -{405.} C5_RO2_O9 + C5DIALO2 = C5O8_C5DI : 3.31e-11*1.0 ; -{406.} C5_RO2_O9 + NPHENO2 = C5O8_NPHa : 1e-10*1.0 ; -{407.} C5_RO2_O9 + PHENO2 = C5O8_PHEN : 7.27e-11*1.0 ; -{408.} C5_RO2_O9 + MALDIALCO3 = C5O8_MALa : 2.1e-11*1.0 ; -{409.} C5_RO2_O9 + EPXDLCO3 = C5O8_EPX : 3.48e-11*1.0 ; -{410.} C5_RO2_O9 + C3DIALO2 = C5O8_C3DI : 1.06e-11*1.0 ; -{411.} C5_RO2_O9 + MALDIALO2 = C5O8_MALb : 3.65e-11*1.0 ; -{412.} C5_RO2_O9 + C6H5O2 = C5O8_C6a : 1.58e-11*1.0 ; -{413.} C5_RO2_O9 + NBZFUO2 = C5O8_NBZa : 7.53e-11*1.0 ; -{414.} C5_RO2_O9 + BZFUO2 = C5O8_BZFU : 3.65e-11*1.0 ; -{415.} C5_RO2_O9 + HCOCOHCO3 = C5O8_C3a : 2.44e-11*1.0 ; -{416.} C5_RO2_O9 + CATEC1O2 = C5O8_CATE : 2.96e-11*1.0 ; -{417.} C5_RO2_O9 + HCOCO3 = C5O8_C2a : 3e-13*1.0 ; -{418.} C5_RO2_O9 + HCOCH2O2 = C5O8_C2b : 3e-13*1.0 ; -{419.} C5_RO2_O9 + NPHEN1O2 = C5O8_NPHb : 5.46e-11*1.0 ; -{420.} C5_RO2_O9 + NNCATECO2 = C5O8_NNC : 1e-10*1.0 ; -{421.} C5_RO2_O9 + NCATECO2 = C5O8_NCAT : 1e-10*1.0 ; -{422.} C5_RO2_O9 + NBZQO2 = C5O8_NBZb : 9.6e-11*1.0 ; -{423.} C5_RO2_O9 + PBZQO2 = C5O8_PBZ : 5.72e-11*1.0 ; -{424.} C5_RO2_O9 + MALANHYO2 = C5O8_MALc : 4.86e-11*1.0 ; -{425.} C5_RO2_O9 + NDNPHENO2 = C5O8_NDN : 1e-10*1.0 ; -{426.} C5_RO2_O9 + DNPHENO2 = C5O8_DNP : 1e-10*1.0 ; -{427.} C5_RO2_O9 + HOCH2CO3 = C5O8_C2c : 3e-13*1.0 ; -{428.} C5_RO2_O9 + C5CO2OHCO3 = C5O8_C5a : 7.1e-11*1.0 ; -{429.} C5_RO2_O9 + C4CO2DBCO3 = C5O8_C4a : 4.51e-11*1.0 ; -# ROOR formation: C5_RO2_O10 -{430.} C5_RO2_O10 + C5_RO2_O10 = C5eO9_C5eO9 : 1e-10*1.0 ; -{431.} C5_RO2_O10 + BZBIPERO2 = C5eO9_BZBI : 7.27e-11*1.0 ; -{432.} C5_RO2_O10 + BZEMUCCO3 = C5eO9_BZMUa : 7.1e-11*1.0 ; -{433.} C5_RO2_O10 + BZEMUCO2 = C5eO9_BZMUb : 8.65e-11*1.0 ; -{434.} C5_RO2_O10 + C5DIALO2 = C5eO9_C5DI : 4.69e-11*1.0 ; -{435.} C5_RO2_O10 + NPHENO2 = C5eO9_NPHa : 1e-10*1.0 ; -{436.} C5_RO2_O10 + PHENO2 = C5eO9_PHEN : 8.65e-11*1.0 ; -{437.} C5_RO2_O10 + MALDIALCO3 = C5eO9_MALa : 3.48e-11*1.0 ; -{438.} C5_RO2_O10 + EPXDLCO3 = C5eO9_EPX : 4.86e-11*1.0 ; -{439.} C5_RO2_O10 + C3DIALO2 = C5eO9_C3DI : 2.44e-11*1.0 ; -{440.} C5_RO2_O10 + MALDIALO2 = C5eO9_MALb : 5.03e-11*1.0 ; -{441.} C5_RO2_O10 + C6H5O2 = C5eO9_C6a : 2.96e-11*1.0 ; -{442.} C5_RO2_O10 + NBZFUO2 = C5eO9_NBZa : 8.91e-11*1.0 ; -{443.} C5_RO2_O10 + BZFUO2 = C5eO9_BZFU : 5.03e-11*1.0 ; -{444.} C5_RO2_O10 + HCOCOHCO3 = C5eO9_C3a : 3.82e-11*1.0 ; -{445.} C5_RO2_O10 + CATEC1O2 = C5eO9_CATE : 4.34e-11*1.0 ; -{446.} C5_RO2_O10 + HCOCO3 = C5eO9_C2a : 1.24e-11*1.0 ; -{447.} C5_RO2_O10 + HCOCH2O2 = C5eO9_C2b : 3e-13*1.0 ; -{448.} C5_RO2_O10 + NPHEN1O2 = C5eO9_NPHb : 6.84e-11*1.0 ; -{449.} C5_RO2_O10 + NNCATECO2 = C5eO9_NNC : 1e-10*1.0 ; -{450.} C5_RO2_O10 + NCATECO2 = C5eO9_NCAT : 1e-10*1.0 ; -{451.} C5_RO2_O10 + NBZQO2 = C5eO9_NBZb : 1e-10*1.0 ; -{452.} C5_RO2_O10 + PBZQO2 = C5eO9_PBZ : 7.1e-11*1.0 ; -{453.} C5_RO2_O10 + MALANHYO2 = C5eO9_MALc : 6.24e-11*1.0 ; -{454.} C5_RO2_O10 + NDNPHENO2 = C5eO9_NDN : 1e-10*1.0 ; -{455.} C5_RO2_O10 + DNPHENO2 = C5eO9_DNP : 1e-10*1.0 ; -{456.} C5_RO2_O10 + HOCH2CO3 = C5eO9_C2c : 1.41e-11*1.0 ; -{457.} C5_RO2_O10 + C5CO2OHCO3 = C5eO9_C5a : 8.48e-11*1.0 ; -{458.} C5_RO2_O10 + C4CO2DBCO3 = C5eO9_C4a : 5.89e-11*1.0 ; -# ROOR formation: BZBIPERO2 -{459.} BZBIPERO2 + BZBIPERO2 = BZBI_BZBI : 3e-13*0.7 ; -{460.} BZBIPERO2 + BZEMUCCO3 = BZBI_BZMUa : 3e-13*1.0 ; -{461.} BZBIPERO2 + BZEMUCO2 = BZBI_BZMUb : 3e-13*1.0 ; -{462.} BZBIPERO2 + C5DIALO2 = BZBI_C5DI : 3e-13*1.0 ; -{463.} BZBIPERO2 + NPHENO2 = BZBI_NPHa : 3.91e-11*1.0 ; -{464.} BZBIPERO2 + PHENO2 = BZBI_PHEN : 3e-13*1.0 ; -{465.} BZBIPERO2 + MALDIALCO3 = BZBI_MALa : 3e-13*1.0 ; -{466.} BZBIPERO2 + EPXDLCO3 = BZBI_EPX : 3e-13*1.0 ; -{467.} BZBIPERO2 + C3DIALO2 = BZBI_C3DI : 3e-13*1.0 ; -{468.} BZBIPERO2 + MALDIALO2 = BZBI_MALb : 3e-13*1.0 ; -{469.} BZBIPERO2 + C6H5O2 = BZBI_C6a : 3e-13*1.0 ; -{470.} BZBIPERO2 + NBZFUO2 = BZBI_NBZa : 2.89e-12*1.0 ; -{471.} BZBIPERO2 + BZFUO2 = BZBI_BZFU : 3e-13*1.0 ; -{472.} BZBIPERO2 + HCOCOHCO3 = BZBI_C3a : 3e-13*1.0 ; -{473.} BZBIPERO2 + CATEC1O2 = BZBI_CATE : 3e-13*1.0 ; -{474.} BZBIPERO2 + HCOCO3 = BZBI_C2a : 3e-13*1.0 ; -{475.} BZBIPERO2 + HCOCH2O2 = BZBI_C2b : 3e-13*1.0 ; -{476.} BZBIPERO2 + NPHEN1O2 = BZBI_NPHb : 3e-13*1.0 ; -{477.} BZBIPERO2 + NNCATECO2 = BZBI_NNC : 9.17e-11*1.0 ; -{478.} BZBIPERO2 + NCATECO2 = BZBI_NCAT : 5.29e-11*1.0 ; -{479.} BZBIPERO2 + NBZQO2 = BZBI_NBZb : 2.36e-11*1.0 ; -{480.} BZBIPERO2 + PBZQO2 = BZBI_PBZ : 3e-13*1.0 ; -{481.} BZBIPERO2 + MALANHYO2 = BZBI_MALc : 3e-13*1.0 ; -{482.} BZBIPERO2 + NDNPHENO2 = BZBI_NDN : 1e-10*1.0 ; -{483.} BZBIPERO2 + DNPHENO2 = BZBI_DNP : 7.79e-11*1.0 ; -{484.} BZBIPERO2 + HOCH2CO3 = BZBI_C2c : 3e-13*1.0 ; -{485.} BZBIPERO2 + C5CO2OHCO3 = BZBI_C5a : 3e-13*1.0 ; -{486.} BZBIPERO2 + C4CO2DBCO3 = BZBI_C4a : 3e-13*1.0 ; -# ROOR formation: BZEMUCCO3 -{487.} BZEMUCCO3 + BZEMUCCO3 = BZMUa_BZMUa : 3e-13*1.0 ; -{488.} BZEMUCCO3 + BZEMUCO2 = BZMUa_BZMUb : 3e-13*1.0 ; -{489.} BZEMUCCO3 + C5DIALO2 = BZMUa_C5DI : 3e-13*1.0 ; -{490.} BZEMUCCO3 + NPHENO2 = BZMUa_NPHa : 3.74e-11*1.0 ; -{491.} BZEMUCCO3 + PHENO2 = BZMUa_PHEN : 3e-13*1.0 ; -{492.} BZEMUCCO3 + MALDIALCO3 = BZMUa_MALa : 3e-13*1.0 ; -{493.} BZEMUCCO3 + EPXDLCO3 = BZMUa_EPX : 3e-13*1.0 ; -{494.} BZEMUCCO3 + C3DIALO2 = BZMUa_C3DI : 3e-13*1.0 ; -{495.} BZEMUCCO3 + MALDIALO2 = BZMUa_MALb : 3e-13*1.0 ; -{496.} BZEMUCCO3 + C6H5O2 = BZMUa_C6a : 3e-13*1.0 ; -{497.} BZEMUCCO3 + NBZFUO2 = BZMUa_NBZa : 1.16e-12*1.0 ; -{498.} BZEMUCCO3 + BZFUO2 = BZMUa_BZFU : 3e-13*1.0 ; -{499.} BZEMUCCO3 + HCOCOHCO3 = BZMUa_C3a : 3e-13*1.0 ; -{500.} BZEMUCCO3 + CATEC1O2 = BZMUa_CATE : 3e-13*1.0 ; -{501.} BZEMUCCO3 + HCOCO3 = BZMUa_C2a : 3e-13*1.0 ; -{502.} BZEMUCCO3 + HCOCH2O2 = BZMUa_C2b : 3e-13*1.0 ; -{503.} BZEMUCCO3 + NPHEN1O2 = BZMUa_NPHb : 3e-13*1.0 ; -{504.} BZEMUCCO3 + NNCATECO2 = BZMUa_NNC : 9e-11*1.0 ; -{505.} BZEMUCCO3 + NCATECO2 = BZMUa_NCAT : 5.12e-11*1.0 ; -{506.} BZEMUCCO3 + NBZQO2 = BZMUa_NBZb : 2.19e-11*1.0 ; -{507.} BZEMUCCO3 + PBZQO2 = BZMUa_PBZ : 3e-13*1.0 ; -{508.} BZEMUCCO3 + MALANHYO2 = BZMUa_MALc : 3e-13*1.0 ; -{509.} BZEMUCCO3 + NDNPHENO2 = BZMUa_NDN : 1e-10*1.0 ; -{510.} BZEMUCCO3 + DNPHENO2 = BZMUa_DNP : 7.62e-11*1.0 ; -{511.} BZEMUCCO3 + HOCH2CO3 = BZMUa_C2c : 3e-13*1.0 ; -{512.} BZEMUCCO3 + C5CO2OHCO3 = BZMUa_C5a : 3e-13*1.0 ; -{513.} BZEMUCCO3 + C4CO2DBCO3 = BZMUa_C4a : 3e-13*1.0 ; -# ROOR formation: BZEMUCO2 -{514.} BZEMUCO2 + BZEMUCO2 = BZMUb_BZMUb : 1.41e-11*1.0 ; -{515.} BZEMUCO2 + C5DIALO2 = BZMUb_C5DI : 3e-13*1.0 ; -{516.} BZEMUCO2 + NPHENO2 = BZMUb_NPHa : 5.29e-11*1.0 ; -{517.} BZEMUCO2 + PHENO2 = BZMUb_PHEN : 1.41e-11*1.0 ; -{518.} BZEMUCO2 + MALDIALCO3 = BZMUb_MALa : 3e-13*1.0 ; -{519.} BZEMUCO2 + EPXDLCO3 = BZMUb_EPX : 3e-13*1.0 ; -{520.} BZEMUCO2 + C3DIALO2 = BZMUb_C3DI : 3e-13*1.0 ; -{521.} BZEMUCO2 + MALDIALO2 = BZMUb_MALb : 3e-13*1.0 ; -{522.} BZEMUCO2 + C6H5O2 = BZMUb_C6a : 3e-13*1.0 ; -{523.} BZEMUCO2 + NBZFUO2 = BZMUb_NBZa : 1.67e-11*1.0 ; -{524.} BZEMUCO2 + BZFUO2 = BZMUb_BZFU : 3e-13*1.0 ; -{525.} BZEMUCO2 + HCOCOHCO3 = BZMUb_C3a : 3e-13*1.0 ; -{526.} BZEMUCO2 + CATEC1O2 = BZMUb_CATE : 3e-13*1.0 ; -{527.} BZEMUCO2 + HCOCO3 = BZMUb_C2a : 3e-13*1.0 ; -{528.} BZEMUCO2 + HCOCH2O2 = BZMUb_C2b : 3e-13*1.0 ; -{529.} BZEMUCO2 + NPHEN1O2 = BZMUb_NPHb : 3e-13*1.0 ; -{530.} BZEMUCO2 + NNCATECO2 = BZMUb_NNC : 1e-10*1.0 ; -{531.} BZEMUCO2 + NCATECO2 = BZMUb_NCAT : 6.67e-11*1.0 ; -{532.} BZEMUCO2 + NBZQO2 = BZMUb_NBZb : 3.74e-11*1.0 ; -{533.} BZEMUCO2 + PBZQO2 = BZMUb_PBZ : 3e-13*1.0 ; -{534.} BZEMUCO2 + MALANHYO2 = BZMUb_MALc : 3e-13*1.0 ; -{535.} BZEMUCO2 + NDNPHENO2 = BZMUb_NDN : 1e-10*1.0 ; -{536.} BZEMUCO2 + DNPHENO2 = BZMUb_DNP : 9.17e-11*1.0 ; -{537.} BZEMUCO2 + HOCH2CO3 = BZMUb_C2c : 3e-13*1.0 ; -{538.} BZEMUCO2 + C5CO2OHCO3 = BZMUb_C5a : 1.24e-11*1.0 ; -{539.} BZEMUCO2 + C4CO2DBCO3 = BZMUb_C4a : 3e-13*1.0 ; -# ROOR formation: C5DIALO2 -{540.} C5DIALO2 + C5DIALO2 = C5DI_C5DI : 3e-13*1.0 ; -{541.} C5DIALO2 + NPHENO2 = C5DI_NPHa : 1.32e-11*1.0 ; -{542.} C5DIALO2 + PHENO2 = C5DI_PHEN : 3e-13*1.0 ; -{543.} C5DIALO2 + MALDIALCO3 = C5DI_MALa : 3e-13*1.0 ; -{544.} C5DIALO2 + EPXDLCO3 = C5DI_EPX : 3e-13*1.0 ; -{545.} C5DIALO2 + C3DIALO2 = C5DI_C3DI : 3e-13*1.0 ; -{546.} C5DIALO2 + MALDIALO2 = C5DI_MALb : 3e-13*1.0 ; -{547.} C5DIALO2 + C6H5O2 = C5DI_C6a : 3e-13*1.0 ; -{548.} C5DIALO2 + NBZFUO2 = C5DI_NBZa : 3e-13*1.0 ; -{549.} C5DIALO2 + BZFUO2 = C5DI_BZFU : 3e-13*1.0 ; -{550.} C5DIALO2 + HCOCOHCO3 = C5DI_C3a : 3e-13*1.0 ; -{551.} C5DIALO2 + CATEC1O2 = C5DI_CATE : 3e-13*1.0 ; -{552.} C5DIALO2 + HCOCO3 = C5DI_C2a : 3e-13*1.0 ; -{553.} C5DIALO2 + HCOCH2O2 = C5DI_C2b : 3e-13*1.0 ; -{554.} C5DIALO2 + NPHEN1O2 = C5DI_NPHb : 3e-13*1.0 ; -{555.} C5DIALO2 + NNCATECO2 = C5DI_NNC : 6.58e-11*1.0 ; -{556.} C5DIALO2 + NCATECO2 = C5DI_NCAT : 2.7e-11*1.0 ; -{557.} C5DIALO2 + NBZQO2 = C5DI_NBZb : 3e-13*1.0 ; -{558.} C5DIALO2 + PBZQO2 = C5DI_PBZ : 3e-13*1.0 ; -{559.} C5DIALO2 + MALANHYO2 = C5DI_MALc : 3e-13*1.0 ; -{560.} C5DIALO2 + NDNPHENO2 = C5DI_NDN : 9.08e-11*1.0 ; -{561.} C5DIALO2 + DNPHENO2 = C5DI_DNP : 5.2e-11*1.0 ; -{562.} C5DIALO2 + HOCH2CO3 = C5DI_C2c : 3e-13*1.0 ; -{563.} C5DIALO2 + C5CO2OHCO3 = C5DI_C5a : 3e-13*1.0 ; -{564.} C5DIALO2 + C4CO2DBCO3 = C5DI_C4a : 3e-13*1.0 ; -# ROOR formation: NPHENO2 -{565.} NPHENO2 + NPHENO2 = NPHa_NPHa : 9.17e-11*1.0 ; -{566.} NPHENO2 + PHENO2 = NPHa_PHEN : 5.29e-11*1.0 ; -{567.} NPHENO2 + MALDIALCO3 = NPHa_MALa : 1.16e-12*1.0 ; -{568.} NPHENO2 + EPXDLCO3 = NPHa_EPX : 1.5e-11*1.0 ; -{569.} NPHENO2 + C3DIALO2 = NPHa_C3DI : 3e-13*1.0 ; -{570.} NPHENO2 + MALDIALO2 = NPHa_MALb : 1.67e-11*1.0 ; -{571.} NPHENO2 + C6H5O2 = NPHa_C6a : 3e-13*1.0 ; -{572.} NPHENO2 + NBZFUO2 = NPHa_NBZa : 5.55e-11*1.0 ; -{573.} NPHENO2 + BZFUO2 = NPHa_BZFU : 1.67e-11*1.0 ; -{574.} NPHENO2 + HCOCOHCO3 = NPHa_C3a : 4.61e-12*1.0 ; -{575.} NPHENO2 + CATEC1O2 = NPHa_CATE : 9.78e-12*1.0 ; -{576.} NPHENO2 + HCOCO3 = NPHa_C2a : 3e-13*1.0 ; -{577.} NPHENO2 + HCOCH2O2 = NPHa_C2b : 3e-13*1.0 ; -{578.} NPHENO2 + NPHEN1O2 = NPHa_NPHb : 3.48e-11*1.0 ; -{579.} NPHENO2 + NNCATECO2 = NPHa_NNC : 1e-10*1.0 ; -{580.} NPHENO2 + NCATECO2 = NPHa_NCAT : 1e-10*1.0 ; -{581.} NPHENO2 + NBZQO2 = NPHa_NBZb : 7.62e-11*1.0 ; -{582.} NPHENO2 + PBZQO2 = NPHa_PBZ : 3.74e-11*1.0 ; -{583.} NPHENO2 + MALANHYO2 = NPHa_MALc : 2.87e-11*1.0 ; -{584.} NPHENO2 + NDNPHENO2 = NPHa_NDN : 1e-10*1.0 ; -{585.} NPHENO2 + DNPHENO2 = NPHa_DNP : 1e-10*1.0 ; -{586.} NPHENO2 + HOCH2CO3 = NPHa_C2c : 3e-13*1.0 ; -{587.} NPHENO2 + C5CO2OHCO3 = NPHa_C5a : 5.12e-11*1.0 ; -{588.} NPHENO2 + C4CO2DBCO3 = NPHa_C4a : 2.53e-11*1.0 ; -# ROOR formation: PHENO2 -{589.} PHENO2 + PHENO2 = PHEN_PHEN : 1.41e-11*1.0 ; -{590.} PHENO2 + MALDIALCO3 = PHEN_MALa : 3e-13*1.0 ; -{591.} PHENO2 + EPXDLCO3 = PHEN_EPX : 3e-13*1.0 ; -{592.} PHENO2 + C3DIALO2 = PHEN_C3DI : 3e-13*1.0 ; -{593.} PHENO2 + MALDIALO2 = PHEN_MALb : 3e-13*1.0 ; -{594.} PHENO2 + C6H5O2 = PHEN_C6a : 3e-13*1.0 ; -{595.} PHENO2 + NBZFUO2 = PHEN_NBZa : 1.67e-11*1.0 ; -{596.} PHENO2 + BZFUO2 = PHEN_BZFU : 3e-13*1.0 ; -{597.} PHENO2 + HCOCOHCO3 = PHEN_C3a : 3e-13*1.0 ; -{598.} PHENO2 + CATEC1O2 = PHEN_CATE : 3e-13*1.0 ; -{599.} PHENO2 + HCOCO3 = PHEN_C2a : 3e-13*1.0 ; -{600.} PHENO2 + HCOCH2O2 = PHEN_C2b : 3e-13*1.0 ; -{601.} PHENO2 + NPHEN1O2 = PHEN_NPHb : 3e-13*1.0 ; -{602.} PHENO2 + NNCATECO2 = PHEN_NNC : 1e-10*1.0 ; -{603.} PHENO2 + NCATECO2 = PHEN_NCAT : 6.67e-11*1.0 ; -{604.} PHENO2 + NBZQO2 = PHEN_NBZb : 3.74e-11*1.0 ; -{605.} PHENO2 + PBZQO2 = PHEN_PBZ : 3e-13*1.0 ; -{606.} PHENO2 + MALANHYO2 = PHEN_MALc : 3e-13*1.0 ; -{607.} PHENO2 + NDNPHENO2 = PHEN_NDN : 1e-10*1.0 ; -{608.} PHENO2 + DNPHENO2 = PHEN_DNP : 9.17e-11*1.0 ; -{609.} PHENO2 + HOCH2CO3 = PHEN_C2c : 3e-13*1.0 ; -{610.} PHENO2 + C5CO2OHCO3 = PHEN_C5a : 1.24e-11*1.0 ; -{611.} PHENO2 + C4CO2DBCO3 = PHEN_C4a : 3e-13*1.0 ; -# ROOR formation: MALDIALCO3 -{612.} MALDIALCO3 + MALDIALCO3 = MALa_MALa : 3e-13*1.0 ; -{613.} MALDIALCO3 + EPXDLCO3 = MALa_EPX : 3e-13*1.0 ; -{614.} MALDIALCO3 + C3DIALO2 = MALa_C3DI : 3e-13*1.0 ; -{615.} MALDIALCO3 + MALDIALO2 = MALa_MALb : 3e-13*1.0 ; -{616.} MALDIALCO3 + C6H5O2 = MALa_C6a : 3e-13*1.0 ; -{617.} MALDIALCO3 + NBZFUO2 = MALa_NBZa : 3e-13*1.0 ; -{618.} MALDIALCO3 + BZFUO2 = MALa_BZFU : 3e-13*1.0 ; -{619.} MALDIALCO3 + HCOCOHCO3 = MALa_C3a : 3e-13*1.0 ; -{620.} MALDIALCO3 + CATEC1O2 = MALa_CATE : 3e-13*1.0 ; -{621.} MALDIALCO3 + HCOCO3 = MALa_C2a : 3e-13*1.0 ; -{622.} MALDIALCO3 + HCOCH2O2 = MALa_C2b : 3e-13*1.0 ; -{623.} MALDIALCO3 + NPHEN1O2 = MALa_NPHb : 3e-13*1.0 ; -{624.} MALDIALCO3 + NNCATECO2 = MALa_NNC : 5.37e-11*1.0 ; -{625.} MALDIALCO3 + NCATECO2 = MALa_NCAT : 1.5e-11*1.0 ; -{626.} MALDIALCO3 + NBZQO2 = MALa_NBZb : 3e-13*1.0 ; -{627.} MALDIALCO3 + PBZQO2 = MALa_PBZ : 3e-13*1.0 ; -{628.} MALDIALCO3 + MALANHYO2 = MALa_MALc : 3e-13*1.0 ; -{629.} MALDIALCO3 + NDNPHENO2 = MALa_NDN : 7.87e-11*1.0 ; -{630.} MALDIALCO3 + DNPHENO2 = MALa_DNP : 4e-11*1.0 ; -{631.} MALDIALCO3 + HOCH2CO3 = MALa_C2c : 3e-13*1.0 ; -{632.} MALDIALCO3 + C5CO2OHCO3 = MALa_C5a : 3e-13*1.0 ; -{633.} MALDIALCO3 + C4CO2DBCO3 = MALa_C4a : 3e-13*1.0 ; -# ROOR formation: EPXDLCO3 -{634.} EPXDLCO3 + EPXDLCO3 = EPX_EPX : 3e-13*1.0 ; -{635.} EPXDLCO3 + C3DIALO2 = EPX_C3DI : 3e-13*1.0 ; -{636.} EPXDLCO3 + MALDIALO2 = EPX_MALb : 3e-13*1.0 ; -{637.} EPXDLCO3 + C6H5O2 = EPX_C6a : 3e-13*1.0 ; -{638.} EPXDLCO3 + NBZFUO2 = EPX_NBZa : 3e-13*1.0 ; -{639.} EPXDLCO3 + BZFUO2 = EPX_BZFU : 3e-13*1.0 ; -{640.} EPXDLCO3 + HCOCOHCO3 = EPX_C3a : 3e-13*1.0 ; -{641.} EPXDLCO3 + CATEC1O2 = EPX_CATE : 3e-13*1.0 ; -{642.} EPXDLCO3 + HCOCO3 = EPX_C2a : 3e-13*1.0 ; -{643.} EPXDLCO3 + HCOCH2O2 = EPX_C2b : 3e-13*1.0 ; -{644.} EPXDLCO3 + NPHEN1O2 = EPX_NPHb : 3e-13*1.0 ; -{645.} EPXDLCO3 + NNCATECO2 = EPX_NNC : 6.75e-11*1.0 ; -{646.} EPXDLCO3 + NCATECO2 = EPX_NCAT : 2.87e-11*1.0 ; -{647.} EPXDLCO3 + NBZQO2 = EPX_NBZb : 3e-13*1.0 ; -{648.} EPXDLCO3 + PBZQO2 = EPX_PBZ : 3e-13*1.0 ; -{649.} EPXDLCO3 + MALANHYO2 = EPX_MALc : 3e-13*1.0 ; -{650.} EPXDLCO3 + NDNPHENO2 = EPX_NDN : 9.25e-11*1.0 ; -{651.} EPXDLCO3 + DNPHENO2 = EPX_DNP : 5.37e-11*1.0 ; -{652.} EPXDLCO3 + HOCH2CO3 = EPX_C2c : 3e-13*1.0 ; -{653.} EPXDLCO3 + C5CO2OHCO3 = EPX_C5a : 3e-13*1.0 ; -{654.} EPXDLCO3 + C4CO2DBCO3 = EPX_C4a : 3e-13*1.0 ; -# ROOR formation: C3DIALO2 -{655.} C3DIALO2 + C3DIALO2 = C3DI_C3DI : 3e-13*1.0 ; -{656.} C3DIALO2 + MALDIALO2 = C3DI_MALb : 3e-13*1.0 ; -{657.} C3DIALO2 + C6H5O2 = C3DI_C6a : 3e-13*1.0 ; -{658.} C3DIALO2 + NBZFUO2 = C3DI_NBZa : 3e-13*1.0 ; -{659.} C3DIALO2 + BZFUO2 = C3DI_BZFU : 3e-13*1.0 ; -{660.} C3DIALO2 + HCOCOHCO3 = C3DI_C3a : 3e-13*1.0 ; -{661.} C3DIALO2 + CATEC1O2 = C3DI_CATE : 3e-13*1.0 ; -{662.} C3DIALO2 + HCOCO3 = C3DI_C2a : 3e-13*1.0 ; -{663.} C3DIALO2 + HCOCH2O2 = C3DI_C2b : 3e-13*1.0 ; -{664.} C3DIALO2 + NPHEN1O2 = C3DI_NPHb : 3e-13*1.0 ; -{665.} C3DIALO2 + NNCATECO2 = C3DI_NNC : 4.34e-11*1.0 ; -{666.} C3DIALO2 + NCATECO2 = C3DI_NCAT : 4.61e-12*1.0 ; -{667.} C3DIALO2 + NBZQO2 = C3DI_NBZb : 3e-13*1.0 ; -{668.} C3DIALO2 + PBZQO2 = C3DI_PBZ : 3e-13*1.0 ; -{669.} C3DIALO2 + MALANHYO2 = C3DI_MALc : 3e-13*1.0 ; -{670.} C3DIALO2 + NDNPHENO2 = C3DI_NDN : 6.84e-11*1.0 ; -{671.} C3DIALO2 + DNPHENO2 = C3DI_DNP : 2.96e-11*1.0 ; -{672.} C3DIALO2 + HOCH2CO3 = C3DI_C2c : 3e-13*1.0 ; -{673.} C3DIALO2 + C5CO2OHCO3 = C3DI_C5a : 3e-13*1.0 ; -{674.} C3DIALO2 + C4CO2DBCO3 = C3DI_C4a : 3e-13*1.0 ; -# ROOR formation: MALDIALO2 -{675.} MALDIALO2 + MALDIALO2 = MALb_MALb : 3e-13*1.0 ; -{676.} MALDIALO2 + C6H5O2 = MALb_C6a : 3e-13*1.0 ; -{677.} MALDIALO2 + NBZFUO2 = MALb_NBZa : 3e-13*1.0 ; -{678.} MALDIALO2 + BZFUO2 = MALb_BZFU : 3e-13*1.0 ; -{679.} MALDIALO2 + HCOCOHCO3 = MALb_C3a : 3e-13*1.0 ; -{680.} MALDIALO2 + CATEC1O2 = MALb_CATE : 3e-13*1.0 ; -{681.} MALDIALO2 + HCOCO3 = MALb_C2a : 3e-13*1.0 ; -{682.} MALDIALO2 + HCOCH2O2 = MALb_C2b : 3e-13*1.0 ; -{683.} MALDIALO2 + NPHEN1O2 = MALb_NPHb : 3e-13*1.0 ; -{684.} MALDIALO2 + NNCATECO2 = MALb_NNC : 6.93e-11*1.0 ; -{685.} MALDIALO2 + NCATECO2 = MALb_NCAT : 3.05e-11*1.0 ; -{686.} MALDIALO2 + NBZQO2 = MALb_NBZb : 1.16e-12*1.0 ; -{687.} MALDIALO2 + PBZQO2 = MALb_PBZ : 3e-13*1.0 ; -{688.} MALDIALO2 + MALANHYO2 = MALb_MALc : 3e-13*1.0 ; -{689.} MALDIALO2 + NDNPHENO2 = MALb_NDN : 9.43e-11*1.0 ; -{690.} MALDIALO2 + DNPHENO2 = MALb_DNP : 5.55e-11*1.0 ; -{691.} MALDIALO2 + HOCH2CO3 = MALb_C2c : 3e-13*1.0 ; -{692.} MALDIALO2 + C5CO2OHCO3 = MALb_C5a : 3e-13*1.0 ; -{693.} MALDIALO2 + C4CO2DBCO3 = MALb_C4a : 3e-13*1.0 ; -# ROOR formation: C6H5O2 -{694.} C6H5O2 + C6H5O2 = C6a_C6a : 3e-13*1.0 ; -{695.} C6H5O2 + NBZFUO2 = C6a_NBZa : 3e-13*1.0 ; -{696.} C6H5O2 + BZFUO2 = C6a_BZFU : 3e-13*1.0 ; -{697.} C6H5O2 + HCOCOHCO3 = C6a_C3a : 3e-13*1.0 ; -{698.} C6H5O2 + CATEC1O2 = C6a_CATE : 3e-13*1.0 ; -{699.} C6H5O2 + HCOCO3 = C6a_C2a : 3e-13*1.0 ; -{700.} C6H5O2 + HCOCH2O2 = C6a_C2b : 3e-13*1.0 ; -{701.} C6H5O2 + NPHEN1O2 = C6a_NPHb : 3e-13*1.0 ; -{702.} C6H5O2 + NNCATECO2 = C6a_NNC : 4.86e-11*1.0 ; -{703.} C6H5O2 + NCATECO2 = C6a_NCAT : 9.78e-12*1.0 ; -{704.} C6H5O2 + NBZQO2 = C6a_NBZb : 3e-13*1.0 ; -{705.} C6H5O2 + PBZQO2 = C6a_PBZ : 3e-13*1.0 ; -{706.} C6H5O2 + MALANHYO2 = C6a_MALc : 3e-13*1.0 ; -{707.} C6H5O2 + NDNPHENO2 = C6a_NDN : 7.36e-11*1.0 ; -{708.} C6H5O2 + DNPHENO2 = C6a_DNP : 3.48e-11*1.0 ; -{709.} C6H5O2 + HOCH2CO3 = C6a_C2c : 3e-13*1.0 ; -{710.} C6H5O2 + C5CO2OHCO3 = C6a_C5a : 3e-13*1.0 ; -{711.} C6H5O2 + C4CO2DBCO3 = C6a_C4a : 3e-13*1.0 ; -# ROOR formation: NBZFUO2 -{712.} NBZFUO2 + NBZFUO2 = NBZa_NBZa : 1.93e-11*1.0 ; -{713.} NBZFUO2 + BZFUO2 = NBZa_BZFU : 3e-13*1.0 ; -{714.} NBZFUO2 + HCOCOHCO3 = NBZa_C3a : 3e-13*1.0 ; -{715.} NBZFUO2 + CATEC1O2 = NBZa_CATE : 3e-13*1.0 ; -{716.} NBZFUO2 + HCOCO3 = NBZa_C2a : 3e-13*1.0 ; -{717.} NBZFUO2 + HCOCH2O2 = NBZa_C2b : 3e-13*1.0 ; -{718.} NBZFUO2 + NPHEN1O2 = NBZa_NPHb : 3e-13*1.0 ; -{719.} NBZFUO2 + NNCATECO2 = NBZa_NNC : 1e-10*1.0 ; -{720.} NBZFUO2 + NCATECO2 = NBZa_NCAT : 6.93e-11*1.0 ; -{721.} NBZFUO2 + NBZQO2 = NBZa_NBZb : 4e-11*1.0 ; -{722.} NBZFUO2 + PBZQO2 = NBZa_PBZ : 1.16e-12*1.0 ; -{723.} NBZFUO2 + MALANHYO2 = NBZa_MALc : 3e-13*1.0 ; -{724.} NBZFUO2 + NDNPHENO2 = NBZa_NDN : 1e-10*1.0 ; -{725.} NBZFUO2 + DNPHENO2 = NBZa_DNP : 9.43e-11*1.0 ; -{726.} NBZFUO2 + HOCH2CO3 = NBZa_C2c : 3e-13*1.0 ; -{727.} NBZFUO2 + C5CO2OHCO3 = NBZa_C5a : 1.5e-11*1.0 ; -{728.} NBZFUO2 + C4CO2DBCO3 = NBZa_C4a : 3e-13*1.0 ; -# ROOR formation: BZFUO2 -{729.} BZFUO2 + BZFUO2 = BZFU_BZFU : 3e-13*1.0 ; -{730.} BZFUO2 + HCOCOHCO3 = BZFU_C3a : 3e-13*1.0 ; -{731.} BZFUO2 + CATEC1O2 = BZFU_CATE : 3e-13*1.0 ; -{732.} BZFUO2 + HCOCO3 = BZFU_C2a : 3e-13*1.0 ; -{733.} BZFUO2 + HCOCH2O2 = BZFU_C2b : 3e-13*1.0 ; -{734.} BZFUO2 + NPHEN1O2 = BZFU_NPHb : 3e-13*1.0 ; -{735.} BZFUO2 + NNCATECO2 = BZFU_NNC : 6.93e-11*1.0 ; -{736.} BZFUO2 + NCATECO2 = BZFU_NCAT : 3.05e-11*1.0 ; -{737.} BZFUO2 + NBZQO2 = BZFU_NBZb : 1.16e-12*1.0 ; -{738.} BZFUO2 + PBZQO2 = BZFU_PBZ : 3e-13*1.0 ; -{739.} BZFUO2 + MALANHYO2 = BZFU_MALc : 3e-13*1.0 ; -{740.} BZFUO2 + NDNPHENO2 = BZFU_NDN : 9.43e-11*1.0 ; -{741.} BZFUO2 + DNPHENO2 = BZFU_DNP : 5.55e-11*1.0 ; -{742.} BZFUO2 + HOCH2CO3 = BZFU_C2c : 3e-13*1.0 ; -{743.} BZFUO2 + C5CO2OHCO3 = BZFU_C5a : 3e-13*1.0 ; -{744.} BZFUO2 + C4CO2DBCO3 = BZFU_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCOHCO3 -{745.} HCOCOHCO3 + HCOCOHCO3 = C3a_C3a : 3e-13*1.0 ; -{746.} HCOCOHCO3 + CATEC1O2 = C3a_CATE : 3e-13*1.0 ; -{747.} HCOCOHCO3 + HCOCO3 = C3a_C2a : 3e-13*1.0 ; -{748.} HCOCOHCO3 + HCOCH2O2 = C3a_C2b : 3e-13*1.0 ; -{749.} HCOCOHCO3 + NPHEN1O2 = C3a_NPHb : 3e-13*1.0 ; -{750.} HCOCOHCO3 + NNCATECO2 = C3a_NNC : 5.72e-11*1.0 ; -{751.} HCOCOHCO3 + NCATECO2 = C3a_NCAT : 1.84e-11*1.0 ; -{752.} HCOCOHCO3 + NBZQO2 = C3a_NBZb : 3e-13*1.0 ; -{753.} HCOCOHCO3 + PBZQO2 = C3a_PBZ : 3e-13*1.0 ; -{754.} HCOCOHCO3 + MALANHYO2 = C3a_MALc : 3e-13*1.0 ; -{755.} HCOCOHCO3 + NDNPHENO2 = C3a_NDN : 8.22e-11*1.0 ; -{756.} HCOCOHCO3 + DNPHENO2 = C3a_DNP : 4.34e-11*1.0 ; -{757.} HCOCOHCO3 + HOCH2CO3 = C3a_C2c : 3e-13*1.0 ; -{758.} HCOCOHCO3 + C5CO2OHCO3 = C3a_C5a : 3e-13*1.0 ; -{759.} HCOCOHCO3 + C4CO2DBCO3 = C3a_C4a : 3e-13*1.0 ; -# ROOR formation: CATEC1O2 -{760.} CATEC1O2 + CATEC1O2 = CATE_CATE : 3e-13*1.0 ; -{761.} CATEC1O2 + HCOCO3 = CATE_C2a : 3e-13*1.0 ; -{762.} CATEC1O2 + HCOCH2O2 = CATE_C2b : 3e-13*1.0 ; -{763.} CATEC1O2 + NPHEN1O2 = CATE_NPHb : 3e-13*1.0 ; -{764.} CATEC1O2 + NNCATECO2 = CATE_NNC : 6.24e-11*1.0 ; -{765.} CATEC1O2 + NCATECO2 = CATE_NCAT : 2.36e-11*1.0 ; -{766.} CATEC1O2 + NBZQO2 = CATE_NBZb : 3e-13*1.0 ; -{767.} CATEC1O2 + PBZQO2 = CATE_PBZ : 3e-13*1.0 ; -{768.} CATEC1O2 + MALANHYO2 = CATE_MALc : 3e-13*1.0 ; -{769.} CATEC1O2 + NDNPHENO2 = CATE_NDN : 8.74e-11*1.0 ; -{770.} CATEC1O2 + DNPHENO2 = CATE_DNP : 4.86e-11*1.0 ; -{771.} CATEC1O2 + HOCH2CO3 = CATE_C2c : 3e-13*1.0 ; -{772.} CATEC1O2 + C5CO2OHCO3 = CATE_C5a : 3e-13*1.0 ; -{773.} CATEC1O2 + C4CO2DBCO3 = CATE_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCO3 -{774.} HCOCO3 + HCOCO3 = C2a_C2a : 3e-13*1.0 ; -{775.} HCOCO3 + HCOCH2O2 = C2a_C2b : 3e-13*1.0 ; -{776.} HCOCO3 + NPHEN1O2 = C2a_NPHb : 3e-13*1.0 ; -{777.} HCOCO3 + NNCATECO2 = C2a_NNC : 3.13e-11*1.0 ; -{778.} HCOCO3 + NCATECO2 = C2a_NCAT : 3e-13*1.0 ; -{779.} HCOCO3 + NBZQO2 = C2a_NBZb : 3e-13*1.0 ; -{780.} HCOCO3 + PBZQO2 = C2a_PBZ : 3e-13*1.0 ; -{781.} HCOCO3 + MALANHYO2 = C2a_MALc : 3e-13*1.0 ; -{782.} HCOCO3 + NDNPHENO2 = C2a_NDN : 5.63e-11*1.0 ; -{783.} HCOCO3 + DNPHENO2 = C2a_DNP : 1.75e-11*1.0 ; -{784.} HCOCO3 + HOCH2CO3 = C2a_C2c : 3e-13*1.0 ; -{785.} HCOCO3 + C5CO2OHCO3 = C2a_C5a : 3e-13*1.0 ; -{786.} HCOCO3 + C4CO2DBCO3 = C2a_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCH2O2 -{787.} HCOCH2O2 + HCOCH2O2 = C2b_C2b : 3e-13*1.0 ; -{788.} HCOCH2O2 + NPHEN1O2 = C2b_NPHb : 3e-13*1.0 ; -{789.} HCOCH2O2 + NNCATECO2 = C2b_NNC : 1.93e-11*1.0 ; -{790.} HCOCH2O2 + NCATECO2 = C2b_NCAT : 3e-13*1.0 ; -{791.} HCOCH2O2 + NBZQO2 = C2b_NBZb : 3e-13*1.0 ; -{792.} HCOCH2O2 + PBZQO2 = C2b_PBZ : 3e-13*1.0 ; -{793.} HCOCH2O2 + MALANHYO2 = C2b_MALc : 3e-13*1.0 ; -{794.} HCOCH2O2 + NDNPHENO2 = C2b_NDN : 4.43e-11*1.0 ; -{795.} HCOCH2O2 + DNPHENO2 = C2b_DNP : 5.47e-12*1.0 ; -{796.} HCOCH2O2 + HOCH2CO3 = C2b_C2c : 3e-13*1.0 ; -{797.} HCOCH2O2 + C5CO2OHCO3 = C2b_C5a : 3e-13*1.0 ; -{798.} HCOCH2O2 + C4CO2DBCO3 = C2b_C4a : 3e-13*1.0 ; -# ROOR formation: NPHEN1O2 -{799.} NPHEN1O2 + NPHEN1O2 = NPHb_NPHb : 3e-13*1.0 ; -{800.} NPHEN1O2 + NNCATECO2 = NPHb_NNC : 8.74e-11*1.0 ; -{801.} NPHEN1O2 + NCATECO2 = NPHb_NCAT : 4.86e-11*1.0 ; -{802.} NPHEN1O2 + NBZQO2 = NPHb_NBZb : 1.93e-11*1.0 ; -{803.} NPHEN1O2 + PBZQO2 = NPHb_PBZ : 3e-13*1.0 ; -{804.} NPHEN1O2 + MALANHYO2 = NPHb_MALc : 3e-13*1.0 ; -{805.} NPHEN1O2 + NDNPHENO2 = NPHb_NDN : 1e-10*1.0 ; -{806.} NPHEN1O2 + DNPHENO2 = NPHb_DNP : 7.36e-11*1.0 ; -{807.} NPHEN1O2 + HOCH2CO3 = NPHb_C2c : 3e-13*1.0 ; -{808.} NPHEN1O2 + C5CO2OHCO3 = NPHb_C5a : 3e-13*1.0 ; -{809.} NPHEN1O2 + C4CO2DBCO3 = NPHb_C4a : 3e-13*1.0 ; -# ROOR formation: NNCATECO2 -{810.} NNCATECO2 + NNCATECO2 = NNC_NNC : 1e-10*1.0 ; -{811.} NNCATECO2 + NCATECO2 = NNC_NCAT : 1e-10*1.0 ; -{812.} NNCATECO2 + NBZQO2 = NNC_NBZb : 1e-10*1.0 ; -{813.} NNCATECO2 + PBZQO2 = NNC_PBZ : 9e-11*1.0 ; -{814.} NNCATECO2 + MALANHYO2 = NNC_MALc : 8.13e-11*1.0 ; -{815.} NNCATECO2 + NDNPHENO2 = NNC_NDN : 1e-10*1.0 ; -{816.} NNCATECO2 + DNPHENO2 = NNC_DNP : 1e-10*1.0 ; -{817.} NNCATECO2 + HOCH2CO3 = NNC_C2c : 3.31e-11*1.0 ; -{818.} NNCATECO2 + C5CO2OHCO3 = NNC_C5a : 1e-10*1.0 ; -{819.} NNCATECO2 + C4CO2DBCO3 = NNC_C4a : 7.79e-11*1.0 ; -# ROOR formation: NCATECO2 -{820.} NCATECO2 + NCATECO2 = NCAT_NCAT : 1e-10*1.0 ; -{821.} NCATECO2 + NBZQO2 = NCAT_NBZb : 9e-11*1.0 ; -{822.} NCATECO2 + PBZQO2 = NCAT_PBZ : 5.12e-11*1.0 ; -{823.} NCATECO2 + MALANHYO2 = NCAT_MALc : 4.25e-11*1.0 ; -{824.} NCATECO2 + NDNPHENO2 = NCAT_NDN : 1e-10*1.0 ; -{825.} NCATECO2 + DNPHENO2 = NCAT_DNP : 1e-10*1.0 ; -{826.} NCATECO2 + HOCH2CO3 = NCAT_C2c : 3e-13*1.0 ; -{827.} NCATECO2 + C5CO2OHCO3 = NCAT_C5a : 6.5e-11*1.0 ; -{828.} NCATECO2 + C4CO2DBCO3 = NCAT_C4a : 3.91e-11*1.0 ; -# ROOR formation: NBZQO2 -{829.} NBZQO2 + NBZQO2 = NBZb_NBZb : 6.06e-11*1.0 ; -{830.} NBZQO2 + PBZQO2 = NBZb_PBZ : 2.19e-11*1.0 ; -{831.} NBZQO2 + MALANHYO2 = NBZb_MALc : 1.32e-11*1.0 ; -{832.} NBZQO2 + NDNPHENO2 = NBZb_NDN : 1e-10*1.0 ; -{833.} NBZQO2 + DNPHENO2 = NBZb_DNP : 1e-10*1.0 ; -{834.} NBZQO2 + HOCH2CO3 = NBZb_C2c : 3e-13*1.0 ; -{835.} NBZQO2 + C5CO2OHCO3 = NBZb_C5a : 3.56e-11*1.0 ; -{836.} NBZQO2 + C4CO2DBCO3 = NBZb_C4a : 9.78e-12*1.0 ; -# ROOR formation: PBZQO2 -{837.} PBZQO2 + PBZQO2 = PBZ_PBZ : 3e-13*1.0 ; -{838.} PBZQO2 + MALANHYO2 = PBZ_MALc : 3e-13*1.0 ; -{839.} PBZQO2 + NDNPHENO2 = PBZ_NDN : 1e-10*1.0 ; -{840.} PBZQO2 + DNPHENO2 = PBZ_DNP : 7.62e-11*1.0 ; -{841.} PBZQO2 + HOCH2CO3 = PBZ_C2c : 3e-13*1.0 ; -{842.} PBZQO2 + C5CO2OHCO3 = PBZ_C5a : 3e-13*1.0 ; -{843.} PBZQO2 + C4CO2DBCO3 = PBZ_C4a : 3e-13*1.0 ; -# ROOR formation: MALANHYO2 -{844.} MALANHYO2 + MALANHYO2 = MALc_MALc : 3e-13*1.0 ; -{845.} MALANHYO2 + NDNPHENO2 = MALc_NDN : 1e-10*1.0 ; -{846.} MALANHYO2 + DNPHENO2 = MALc_DNP : 6.75e-11*1.0 ; -{847.} MALANHYO2 + HOCH2CO3 = MALc_C2c : 3e-13*1.0 ; -{848.} MALANHYO2 + C5CO2OHCO3 = MALc_C5a : 3e-13*1.0 ; -{849.} MALANHYO2 + C4CO2DBCO3 = MALc_C4a : 3e-13*1.0 ; -# ROOR formation: NDNPHENO2 -{850.} NDNPHENO2 + NDNPHENO2 = NDN_NDN : 1e-10*1.0 ; -{851.} NDNPHENO2 + DNPHENO2 = NDN_DNP : 1e-10*1.0 ; -{852.} NDNPHENO2 + HOCH2CO3 = NDN_C2c : 5.81e-11*1.0 ; -{853.} NDNPHENO2 + C5CO2OHCO3 = NDN_C5a : 1e-10*1.0 ; -{854.} NDNPHENO2 + C4CO2DBCO3 = NDN_C4a : 1e-10*1.0 ; -# ROOR formation: DNPHENO2 -{855.} DNPHENO2 + DNPHENO2 = DNP_DNP : 1e-10*1.0 ; -{856.} DNPHENO2 + HOCH2CO3 = DNP_C2c : 1.93e-11*1.0 ; -{857.} DNPHENO2 + C5CO2OHCO3 = DNP_C5a : 9e-11*1.0 ; -{858.} DNPHENO2 + C4CO2DBCO3 = DNP_C4a : 6.41e-11*1.0 ; -# ROOR formation: HOCH2CO3 -{859.} HOCH2CO3 + HOCH2CO3 = C2c_C2c : 3e-13*1.0 ; -{860.} HOCH2CO3 + C5CO2OHCO3 = C2c_C5a : 3e-13*1.0 ; -{861.} HOCH2CO3 + C4CO2DBCO3 = C2c_C4a : 3e-13*1.0 ; -# ROOR formation: C5CO2OHCO3 -{862.} C5CO2OHCO3 + C5CO2OHCO3 = C5a_C5a : 1.06e-11*1.0 ; -{863.} C5CO2OHCO3 + C4CO2DBCO3 = C5a_C4a : 3e-13*1.0 ; -# ROOR formation: C4CO2DBCO3 -{864.} C4CO2DBCO3 + C4CO2DBCO3 = C4a_C4a : 3e-13*1.0 ; - -#RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo_RO_O6 = BZeo_RO2_O8 : KDEC*0.2; -{866.} BZo_RO_O8 = BZeo_RO2_O10 : KDEC*0.1; -{867.} BZeo_RO_O5 = BZo_RO2_O7 : KDEC*0.45; -{868.} BZeo_RO_O7 = BZo_RO2_O9 : KDEC*0.35; -{869.} BZeo_RO_O9 = BZo_RO2_O11 : KDEC*0.45; - -#Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.004; -{871.} BZo_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.001; -{872.} BZo_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.02; -{873.} BZeo_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.45; -{874.} BZeo_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.007; -{875.} BZeo_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.45; - - -#RO fragmentation: RO -> fragdummy -{876.} BZo_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.8; -{877.} BZo_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.88; -{878.} BZo_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.43; -{879.} BZeo_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.1; -{880.} BZeo_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.64; -{881.} BZeo_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.1; - -#RO2 undergoing H-shift and forming carbonyl radical (RC=O*) -#(RC=O*) undergoing CO scission and adding O2 to from C5RO2 again: -#RO2 -> C5_RO2 -{882.} BZo_RO2_O7 = C5_RO2_O8 + CO : 0.6 ; -{883.} BZo_RO2_O9 = C5_RO2_O10 + CO : 0.014 ; -{884.} BZeo_RO2_O6 = C5_RO2_O7 + CO : 0.8 ; -{885.} BZeo_RO2_O8 = C5_RO2_O9 + CO : 0.06 ; - -#RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O -{886.} BZo_RO2_O7 = BZouni_O6_O + OH : 0.01 ; -{887.} BZo_RO2_O9 = BZouni_O8_O + OH : 0.01 ; -{888.} BZo_RO2_O11 = BZouni_O10_O + OH : 0.01 ; -{889.} BZeo_RO2_O6 = BZeouni_O5_O + HO2 : 0.01 ; -{890.} BZeo_RO2_O8 = BZeouni_O7_O + HO2 : 0.01 ; -{891.} BZeo_RO2_O10 = BZeouni_O9_O + HO2 : 0.01 ; -{892.} C5_RO2_O6 = C5euni_O5_O + OH : 0.3 ; -{893.} C5_RO2_O7 = C5uni_O6_O + OH : 0.8 ; -{894.} C5_RO2_O8 = C5euni_O7_O + OH : 0.8 ; -{895.} C5_RO2_O9 = C5uni_O8_O + HO2 : 0.01 ; -{896.} C5_RO2_O10 = C5euni_O9_O + HO2 : 0.01 ; - -#These are the CARENE reaction rates used by Roldin et al, (NCOMMS 2019). -# Assumption: CARENE form the same MCM oxidation products as APINENE. -{} APINOOA = C107O2 + OH : KDEC*0.55*0.90 ; -{} APINOOA = C109O2 + OH : KDEC*0.45*0.90 ; -{} APINOOA = C10H15O2O2 + OH : KDEC*0.10 ; -{} LIMOOA = LIMALAO2 + OH : KDEC*0.5*0.7 ; -{} LIMOOA = LIMALBO2 + OH : KDEC*0.5*0.7 ; -{} LIMOOA = C10H15O2O2 + OH : KDEC*0.30 ; -{} APINENE + OH = C10H17O3O2 : 0.025*1.2E-11*EXP(440/TEMP); -{} BPINENE + OH = C10H17O3O2 : 0.01*2.38E-11*EXP(357/TEMP); -{} LIMONENE + OH = C10H17O3O2 : 0.01*4.28D-11*EXP(401/TEMP); -{} CARENE + OH = C10H17O3O2 : 0.025*1.60D-11*EXP(500./TEMP); -{} C10H15O2O2 = C10H15O4O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O3O2 = C10H15O5O2 : 1.2D18*exp(-1.2077D4/TEMP); -{} C10H15O4O2 = C10H15O6O2 : 1.2D18*exp(-1.2077D4/TEMP); -{} C10H15O5O2 = C10H15O7O2 : 6D17*exp(-1.2077D4/TEMP); -{} C10H15O6O2 = C10H15O8O2 : 2D17*exp(-1.2077D4/TEMP); -{} C10H15O7O2 = C10H15O9O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O8O2 = C10H15O10O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O9O2 = C10H15O11O2 : 1.2D16*exp(-1.2077D4/TEMP); -{} C10H15O10O2 = C10H15O12O2 : 0.0; -{} C10H15O2O = C10H15O3O2 : KDEC ; -{} C10H15O3O = C10H15O4O2 : KDEC ; -{} C10H15O4O = C10H15O5O2 : KDEC ; -{} C10H15O5O = C10H15O6O2 : KDEC ; -{} C10H15O6O = C10H15O7O2 : KDEC ; -{} C10H15O7O = C10H15O8O2 : KDEC ; -{} C10H15O8O = C10H15O9O2 : KDEC ; -{} C10H15O9O = C10H15O10O2 : KDEC ; -{} C10H15O10O = C10H15O11O2 : KDEC ; -{} C10H15O11O = C10H15O12O2 : KDEC ; -{} C10H15O2O2 + NO = C10H15O2O + NO2 : KRO2NO*1.0 ; -{} C10H15O3O2 + NO = C10H15O3O + NO2 : KRO2NO*1.0 ; -{} C10H15O4O2 + NO = C10H15O4O + NO2 : KRO2NO*1.0 ; -{} C10H15O5O2 + NO = C10H15O5O + NO2 : KRO2NO*0.9 ; -{} C10H15O6O2 + NO = C10H15O6O + NO2 : KRO2NO*0.85 ; -{} C10H15O7O2 + NO = C10H15O7O + NO2 : KRO2NO*0.8 ; -{} C10H15O8O2 + NO = C10H15O8O + NO2 : KRO2NO*0.6 ; -{} C10H15O9O2 + NO = C10H15O9O + NO2 : KRO2NO*0.5 ; -{} C10H15O10O2 + NO = C10H15O10O + NO2 : KRO2NO*0.3 ; -{} C10H15O11O2 + NO = C10H15O11O + NO2 : 0.0 ; -{} C10H15O12O2 + NO = C10H15O12O + NO2 : 0.0 ; -{} C10H15O2O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{} C10H15O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.15 ; -{} C10H15O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{} C10H15O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.4 ; -{} C10H15O9O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{} C10H15O10O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.7 ; -{} C10H15O11O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} C10H15O12O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} C10H15O2O2 + NO = C10H14O3 + NO2 + HO2 : 0.0 ; -{} C10H15O3O2 + NO = C10H14O4 + NO2 + HO2 : 0.0 ; -{} C10H15O4O2 + NO = C10H14O5 + NO2 + HO2 : 0.0 ; -{} C10H15O5O2 + NO = C10H14O6 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{} C10H15O6O2 + NO = C10H14O7 + NO2 + HO2 : 0.6*KRO2NO*0.15*7D0/10D0 ; -{} C10H15O7O2 + NO = C10H14O8 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{} C10H15O8O2 + NO = C10H14O9 + NO2 + HO2 : 0.6*KRO2NO*0.4*7D0/10D0 ; -{} C10H15O9O2 + NO = C10H14O10 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{} C10H15O10O2 + NO = C10H14O11 + NO2 + HO2 : 0.6*KRO2NO*0.7*7D0/10D0 ; -{} C10H15O11O2 + NO = C10H14O12 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} C10H15O12O2 + NO = C10H14O13 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} C10H15O2O2 + NO = C10H15O2NO3 : 0.0 ; -{} C10H15O3O2 + NO = C10H15O3NO3 : 0.0 ; -{} C10H15O4O2 + NO = C10H15O4NO3 : 0.0 ; -{} C10H15O5O2 + NO = C10H15O5NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{} C10H15O6O2 + NO = C10H15O6NO3 : 0.6*KRO2NO*0.15*3D0/10D0 ; -{} C10H15O7O2 + NO = C10H15O7NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{} C10H15O8O2 + NO = C10H15O8NO3 : 0.6*KRO2NO*0.4*3D0/10D0 ; -{} C10H15O9O2 + NO = C10H15O9NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{} C10H15O10O2 + NO = C10H15O10NO3 : 0.6*KRO2NO*0.7*3D0/10D0 ; -{} C10H15O11O2 + NO = C10H15O11NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} C10H15O12O2 + NO = C10H15O12NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} C10H15O2O2 + HO2 = C10H16O4iso1 : KRO2HO2 ; -{} C10H15O3O2 + HO2 = C10H16O5iso1 : KRO2HO2 ; -{} C10H15O4O2 + HO2 = C10H16O6iso1 : KRO2HO2 ; -{} C10H15O5O2 + HO2 = C10H16O7iso1 : KRO2HO2 ; -{} C10H15O6O2 + HO2 = C10H16O8iso1 : KRO2HO2 ; -{} C10H15O7O2 + HO2 = C10H16O9iso1 : KRO2HO2 ; -{} C10H15O8O2 + HO2 = C10H16O10 : KRO2HO2 ; -{} C10H15O9O2 + HO2 = C10H16O11 : KRO2HO2 ; -{} C10H15O10O2 + HO2 = C10H16O12 : KRO2HO2 ; -{} C10H15O11O2 + HO2 = C10H16O13 : KRO2HO2 ; -{} C10H15O12O2 + HO2 = C10H16O14 : KRO2HO2 ; -{} APINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} APINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} APINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C107O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C109O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C106O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} C920CO3 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} C108O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} PINALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C96CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C923CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALBO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALAO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} NAPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} BPINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C918CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} NC102O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NC101O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NLIMO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NC91CO3 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} C96O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C89CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C920O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C97O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C85CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C811CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C921O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C98O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C922O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} C923O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C924O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C816CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} NORLIMO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMKAO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} LMKBO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C926O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C817CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMLKAO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMLKBO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C823CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C925O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} NOPINAO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINBO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINCO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINDO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C918O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C9DCO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C915O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C917O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C919O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C914O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C916O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C88CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C87CO3 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} C822CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} NLMKAO2 + C10H15O2O2 = C19H29O5NO3 : 1E-13 ; -{} C85O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C89O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C86O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C811O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C810O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C812O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C813O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C729CO3 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C816O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C817O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C826O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C822O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C818O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C823O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C819O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C727CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C731CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C824O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C820O2 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{} C825O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C821O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C732CO3 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{} C8BCO2 + C10H15O2O2 = C18H26O4 : 1E-13 ; -{} C88O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C718CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C87O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C721CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} NC826O2 + C10H15O2O2 = C18H27O6NO3 : 1E-13 ; -{} APINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} APINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} APINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C107O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C109O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C106O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} C920CO3 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} C108O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} PINALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C96CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C923CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALBO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALAO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} NAPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} BPINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C918CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} NC102O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NC101O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NLIMO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NC91CO3 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} C96O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C89CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C920O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C97O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C85CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C811CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C921O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C98O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C922O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} C923O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C924O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C816CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} NORLIMO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMKAO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} LMKBO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C926O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C817CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMLKAO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMLKBO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C823CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C925O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} NOPINAO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINBO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINCO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINDO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C918O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C9DCO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C915O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C917O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C919O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C914O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C916O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C88CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C87CO3 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} C822CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} NLMKAO2 + C10H15O3O2 = C19H29O6NO3 : 1E-13 ; -{} C85O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C89O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C86O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C811O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C810O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C812O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C813O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C729CO3 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C816O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C817O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C826O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C822O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C818O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C823O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C819O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C727CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C731CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C824O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C820O2 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{} C825O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C821O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C732CO3 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{} C8BCO2 + C10H15O3O2 = C18H26O5 : 1E-13 ; -{} C88O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C718CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C87O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C721CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} NC826O2 + C10H15O3O2 = C18H27O7NO3 : 1E-13 ; -{} APINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} APINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} APINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C107O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C109O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C106O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} C920CO3 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} C108O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} PINALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C96CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C923CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALBO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALAO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} NAPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} BPINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C918CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} NC102O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NC101O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NLIMO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NC91CO3 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} C96O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C89CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C920O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C97O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C85CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C811CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C921O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C98O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C922O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} C923O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C924O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C816CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} NORLIMO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMKAO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} LMKBO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C926O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C817CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMLKAO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMLKBO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C823CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C925O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} NOPINAO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINBO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINCO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINDO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C918O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C9DCO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C915O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C917O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C919O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C914O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C916O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C88CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C87CO3 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} C822CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} NLMKAO2 + C10H15O4O2 = C19H29O7NO3 : 1E-13 ; -{} C85O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C89O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C86O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C811O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C810O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C812O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C813O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C729CO3 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C816O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C817O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C826O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C822O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C818O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C823O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C819O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C727CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C731CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C824O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C820O2 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{} C825O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C821O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C732CO3 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{} C8BCO2 + C10H15O4O2 = C18H26O6 : 1E-13 ; -{} C88O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C718CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C87O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C721CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} NC826O2 + C10H15O4O2 = C18H27O8NO3 : 1E-13 ; -{} APINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} APINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} APINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C107O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C109O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C106O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} C920CO3 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} C108O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} PINALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C96CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C923CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALBO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALAO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} NAPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NAPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} BPINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C918CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} NC102O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NC101O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NLIMO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NLIMALO2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NC91CO3 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NBPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NBPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} C96O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C89CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C920O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C97O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C85CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C811CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C921O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C98O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C922O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} C923O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C924O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C816CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} NORLIMO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMKAO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} LMKBO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C926O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C817CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMLKAO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMLKBO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C823CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C925O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} NOPINAO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINBO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINCO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINDO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C918O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C9DCO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C915O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C917O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C919O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C914O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C916O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C88CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C87CO3 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} C822CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} NLMKAO2 + C10H15O5O2 = C19H29O8NO3 : 5E-13 ; -{} C85O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C89O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C86O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C811O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C810O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C812O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C813O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C729CO3 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C816O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C817O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C826O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C822O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C818O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C823O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C819O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C727CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C731CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C824O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C820O2 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{} C825O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C821O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C732CO3 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{} C8BCO2 + C10H15O5O2 = C18H26O7 : 5E-13 ; -{} C88O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C718CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C87O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C721CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} NC826O2 + C10H15O5O2 = C18H27O9NO3 : 5E-13 ; -{} APINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} APINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} APINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C107O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C109O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C106O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} C920CO3 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} C108O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} PINALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C96CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C923CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALBO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALAO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} NAPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NAPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} BPINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C918CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} NC102O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NC101O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NLIMO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NLIMALO2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NC91CO3 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NBPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NBPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} C96O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C89CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C920O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C97O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C85CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C811CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C921O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C98O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C922O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} C923O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C924O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C816CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} NORLIMO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMKAO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} LMKBO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C926O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C817CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMLKAO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMLKBO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C823CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C925O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} NOPINAO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINBO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINCO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINDO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C918O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C9DCO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C915O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C917O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C919O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C914O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C916O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C88CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C87CO3 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} C822CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} NLMKAO2 + C10H15O6O2 = C19H29O9NO3 : 2E-12 ; -{} C85O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C89O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C86O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C811O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C810O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C812O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C813O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C729CO3 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C816O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C817O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C826O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C822O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C818O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C823O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C819O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C727CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C731CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C824O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C820O2 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{} C825O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C821O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C732CO3 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{} C8BCO2 + C10H15O6O2 = C18H26O8 : 2E-12 ; -{} C88O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C718CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C87O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C721CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} NC826O2 + C10H15O6O2 = C18H27O10NO3 : 2E-12 ; -{} APINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} APINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} APINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C107O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C109O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C106O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} C920CO3 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} C108O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} PINALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C96CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C923CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALBO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALAO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} NAPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NAPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} BPINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C918CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} NC102O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NC101O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NLIMO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NLIMALO2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NC91CO3 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NBPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NBPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} C96O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C89CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C920O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C97O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C85CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C811CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C921O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C98O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C922O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} C923O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C924O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C816CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} NORLIMO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMKAO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} LMKBO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C926O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C817CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMLKAO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMLKBO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C823CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C925O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} NOPINAO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINBO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINCO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINDO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C918O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C9DCO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C915O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C917O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C919O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C914O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C916O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C88CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C87CO3 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} C822CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} NLMKAO2 + C10H15O7O2 = C19H29O10NO3 : 3E-12 ; -{} C85O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C89O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C86O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C811O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C810O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C812O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C813O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C729CO3 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C816O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C817O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C826O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C822O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C818O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C823O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C819O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C727CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C731CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C824O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C820O2 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{} C825O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C821O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C732CO3 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{} C8BCO2 + C10H15O7O2 = C18H26O9 : 3E-12 ; -{} C88O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C718CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C87O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C721CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} NC826O2 + C10H15O7O2 = C18H27O11NO3 : 3E-12 ; -{} APINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} APINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} APINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C107O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C109O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C106O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} C920CO3 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} C108O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} PINALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C96CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C923CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALBO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALAO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} NAPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NAPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} BPINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C918CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} NC102O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NC101O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NLIMO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NLIMALO2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NC91CO3 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NBPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NBPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} C96O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C89CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C920O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C97O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C85CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C811CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C921O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C98O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C922O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} C923O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C924O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C816CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} NORLIMO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMKAO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} LMKBO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C926O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C817CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMLKAO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMLKBO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C823CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C925O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} NOPINAO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINBO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINCO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINDO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C918O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C9DCO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C915O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C917O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C919O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C914O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C916O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C88CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C87CO3 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} C822CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} NLMKAO2 + C10H15O8O2 = C19H29O11NO3 : 3E-12 ; -{} C85O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C89O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C86O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C811O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C810O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C812O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C813O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C729CO3 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C816O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C817O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C826O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C822O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C818O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C823O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C819O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C727CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C731CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C824O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C820O2 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{} C825O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C821O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C732CO3 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{} C8BCO2 + C10H15O8O2 = C18H26O10 : 3E-12 ; -{} C88O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C718CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C87O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C721CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} NC826O2 + C10H15O8O2 = C18H27O12NO3 : 3E-12 ; -{} APINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} APINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} APINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C107O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C109O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C106O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} C920CO3 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} C108O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} PINALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C96CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C923CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALBO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALAO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} NAPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} BPINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C918CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} NC102O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NC101O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NLIMO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NC91CO3 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} C96O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C89CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C920O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C97O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C85CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C811CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C921O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C98O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C922O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} C923O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C924O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C816CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} NORLIMO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMKAO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} LMKBO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C926O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C817CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMLKAO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMLKBO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C823CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C925O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} NOPINAO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINBO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINCO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINDO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C918O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C9DCO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C915O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C917O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C919O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C914O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C916O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C88CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C87CO3 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} C822CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} NLMKAO2 + C10H15O9O2 = C19H29O12NO3 : 5E-12 ; -{} C85O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C89O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C86O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C811O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C810O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C812O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C813O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C729CO3 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C816O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C817O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C826O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C822O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C818O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C823O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C819O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C727CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C731CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C824O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C820O2 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{} C825O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C821O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C732CO3 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{} C8BCO2 + C10H15O9O2 = C18H26O11 : 5E-12 ; -{} C88O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C718CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C87O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C721CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} NC826O2 + C10H15O9O2 = C18H27O13NO3 : 5E-12 ; -{} APINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} APINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} APINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C107O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C109O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C106O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} C920CO3 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} C108O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} PINALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C96CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C923CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALBO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALAO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} NAPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} BPINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C918CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} NC102O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NC101O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NLIMO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NC91CO3 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} C96O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C89CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C920O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C97O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C85CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C811CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C921O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C98O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C922O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} C923O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C924O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C816CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} NORLIMO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMKAO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} LMKBO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C926O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C817CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMLKAO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMLKBO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C823CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C925O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} NOPINAO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINBO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINCO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINDO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C918O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C9DCO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C915O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C917O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C919O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C914O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C916O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C88CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C87CO3 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} C822CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} NLMKAO2 + C10H15O10O2 = C19H29O13NO3 : 5E-12 ; -{} C85O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C89O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C86O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C811O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C810O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C812O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C813O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C729CO3 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C816O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C817O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C826O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C822O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C818O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C823O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C819O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C727CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C731CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C824O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C820O2 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{} C825O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C821O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C732CO3 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{} C8BCO2 + C10H15O10O2 = C18H26O12 : 5E-12 ; -{} C88O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C718CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C87O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C721CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} NC826O2 + C10H15O10O2 = C18H27O14NO3 : 5E-12 ; -{} APINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} APINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} APINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C107O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C109O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C106O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} C920CO3 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} C108O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} PINALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C96CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C923CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALBO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALAO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} NAPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} BPINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C918CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} NC102O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NC101O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NLIMO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NC91CO3 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} C96O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C89CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C920O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C97O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C85CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C811CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C921O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C98O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C922O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} C923O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C924O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C816CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} NORLIMO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMKAO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} LMKBO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C926O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C817CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMLKAO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMLKBO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C823CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C925O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} NOPINAO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINBO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINCO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINDO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C918O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C9DCO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C915O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C917O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C919O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C914O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C916O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C88CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C87CO3 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} C822CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} NLMKAO2 + C10H15O11O2 = C19H29O14NO3 : 5E-12 ; -{} C85O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C89O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C86O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C811O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C810O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C812O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C813O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C729CO3 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C816O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C817O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C826O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C822O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C818O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C823O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C819O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C727CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C731CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C824O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C820O2 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{} C825O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C821O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C732CO3 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{} C8BCO2 + C10H15O11O2 = C18H26O13 : 5E-12 ; -{} C88O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C718CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C87O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C721CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} NC826O2 + C10H15O11O2 = C18H27O15NO3 : 5E-12 ; -{} APINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} APINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} APINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C107O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C109O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C106O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C920CO3 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{} C108O2 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{} PINALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C96CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C923CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALBO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALAO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} NAPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} BPINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C918CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} NC102O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NC101O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NLIMO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NC91CO3 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} -{} C96O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C89CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C920O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C97O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C85CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C811CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C921O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C98O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C922O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} C923O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C924O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C816CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} NORLIMO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMKAO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} LMKBO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C926O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C817CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMLKAO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMLKBO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C823CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C925O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} NOPINAO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINBO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINCO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINDO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C918O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C9DCO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C915O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C917O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C919O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C914O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C916O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C88CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C87CO3 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} C822CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} NLMKAO2 + C10H15O12O2 = C19H29O15NO3 : 5E-12 ; -{} -{} C85O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C89O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C86O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C811O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C810O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C812O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C813O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C729CO3 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C816O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C817O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C826O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C822O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C818O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C823O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C819O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C727CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C731CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C824O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C820O2 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{} C825O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C821O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C732CO3 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{} C8BCO2 + C10H15O12O2 = C18H26O14 : 5E-12 ; -{} C88O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C718CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C87O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C721CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} NC826O2 + C10H15O12O2 = C18H27O16NO3 : 5E-12 ; -{} C10H15O2O2 = C10H14O3 : 1E-12*0.2*RO2 ; -{} C10H15O2O2 = C10H15O2O : 1E-12*0.6*RO2 ; -{} C10H15O2O2 = C10H16O3 : 1E-12*0.2*RO2 ; -{} -{} C10H15O3O2 = C10H14O4 : 5E-12*0.2*RO2 ; -{} C10H15O3O2 = C10H15O3O : 5E-12*0.6*RO2 ; -{} C10H15O3O2 = C10H16O4iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O4O2 = C10H14O5 : 5E-12*0.2*RO2 ; -{} C10H15O4O2 = C10H15O4O : 5E-12*0.6*RO2 ; -{} C10H15O4O2 = C10H16O5iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O5O2 = C10H14O6 : 5E-12*0.2*RO2 ; -{} C10H15O5O2 = C10H15O5O : 5E-12*0.6*RO2 ; -{} C10H15O5O2 = C10H16O6iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O6O2 = C10H14O7 : 7E-12*0.4*RO2 ; -{} C10H15O6O2 = C10H15O6O : 7E-12*0.4*RO2 ; -{} C10H15O6O2 = C10H16O7iso1 : 7E-12*0.2*RO2 ; -{} -{} C10H15O7O2 = C10H14O8 : 8E-12*0.2*RO2 ; -{} C10H15O7O2 = C10H15O7O : 8E-12*0.4*RO2 ; -{} C10H15O7O2 = C10H16O8iso1 : 8E-12*0.4*RO2 ; -{} -{} C10H15O8O2 = C10H14O9 : 9E-12*0.4*RO2 ; -{} C10H15O8O2 = C10H15O8O : 9E-12*0.2*RO2 ; -{} C10H15O8O2 = C10H16O9iso1 : 9E-12*0.4*RO2 ; -{} -{} C10H15O9O2 = C10H14O10 : 1E-11*0.3*RO2 ; -{} C10H15O9O2 = C10H15O9O : 1E-11*0.2*RO2 ; -{} C10H15O9O2 = C10H16O10 : 1E-11*0.5*RO2 ; -{} -{} C10H15O10O2 = C10H14O11 : 1E-11*0.5*RO2 ; -{} C10H15O10O2 = C10H15O10O : 1E-11*0.2*RO2 ; -{} C10H15O10O2 = C10H16O11 : 1E-11*0.3*RO2 ; -{} -{} C10H15O11O2 = C10H14O12 : 1E-11*0.4*RO2 ; -{} C10H15O11O2 = C10H15O11O : 1E-11*0.2*RO2 ; -{} C10H15O11O2 = C10H16O12 : 1E-11*0.4*RO2 ; -{} -{} C10H15O12O2 = C10H14O13 : 1E-11*0.5*RO2 ; -{} C10H15O12O2 = C10H15O12O : 1E-11*0.0*RO2 ; -{} C10H15O12O2 = C10H16O13 : 1E-11*0.5*RO2 ; -{} -{} C107O2 = C10H15O2O : 9.20D-14*RO2*0.1 ; -{} C107O2 = C107O : 9.20D-14*0.7*RO2*0.9 ; -{} C107O2 = C107OH : 9.20D-14*0.3*RO2*0.9 ; -{} -{} C10H17O3O2 = C10H17O5O2 : 2D17*exp(-1.2077D4/TEMP); -{} C10H17O4O2 = C10H17O6O2 : 6D16*exp(-1.2077D4/TEMP); -{} C10H17O5O2 = C10H17O7O2 : 6D16*exp(-1.2077D4/TEMP); -{} C10H17O6O2 = C10H17O8O2 : 3D16*exp(-1.2077D4/TEMP); -{} -{} C10H17O3O = C10H17O4O2 : KDEC ; -{} C10H17O4O = C10H17O5O2 : KDEC ; -{} C10H17O5O = C10H17O6O2 : KDEC ; -{} C10H17O6O = C10H17O7O2 : KDEC ; -{} C10H17O7O = C10H17O8O2 : KDEC ; -{} -{} C10H17O3O2 + NO = C10H17O3O + NO2 : 1.0*KRO2NO ; -{} C10H17O4O2 + NO = C10H17O4O + NO2 : 0.9*KRO2NO ; -{} C10H17O5O2 + NO = C10H17O5O + NO2 : 0.8*KRO2NO ; -{} C10H17O6O2 + NO = C10H17O6O + NO2 : 0.7*KRO2NO ; -{} C10H17O7O2 + NO = C10H17O7O + NO2 : 0.5*KRO2NO ; -{} -{} C10H17O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H17O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{} C10H17O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{} C10H17O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.3 ; -{} C10H17O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{} C10H17O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} -{} C10H17O3O2 + NO = C10H16O4iso2 + NO2 + HO2 : 0.0 ; -{} C10H17O4O2 + NO = C10H16O5iso2 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{} C10H17O5O2 + NO = C10H16O6iso2 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{} C10H17O6O2 + NO = C10H16O7iso2 + NO2 + HO2 : 0.6*KRO2NO*0.3*7D0/10D0 ; -{} C10H17O7O2 + NO = C10H16O8iso2 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{} C10H17O8O2 + NO = C10H16O9iso2 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} -{} C10H17O3O2 + NO = C10H17O3NO3 : 0.0 ; -{} C10H17O4O2 + NO = C10H17O4NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{} C10H17O5O2 + NO = C10H17O5NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{} C10H17O6O2 + NO = C10H17O6NO3 : 0.6*KRO2NO*0.3*3D0/10D0 ; -{} C10H17O7O2 + NO = C10H17O7NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{} C10H17O8O2 + NO = C10H17O8NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} -{} C10H17O3O2 + HO2 = C10H18O5 : KRO2HO2 ; -{} C10H17O4O2 + HO2 = C10H18O6 : KRO2HO2 ; -{} C10H17O5O2 + HO2 = C10H18O7 : KRO2HO2 ; -{} C10H17O6O2 + HO2 = C10H18O8 : KRO2HO2 ; -{} C10H17O7O2 + HO2 = C10H18O9 : KRO2HO2 ; -{} C10H17O8O2 + HO2 = C10H18O10 : KRO2HO2 ; -{} -{} APINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} APINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} APINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} C107O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C109O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C106O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} C920CO3 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} C108O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} PINALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C96CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C923CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALBO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALAO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} NAPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NAPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} BPINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} BPINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} BPINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} C918CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} NC102O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NC101O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NLIMO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NLIMALO2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NC91CO3 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NBPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NBPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} -{} C96O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C89CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C920O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C97O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C85CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C811CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C921O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C98O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C922O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} C923O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C924O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C816CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} NORLIMO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMKAO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} LMKBO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C926O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C817CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMLKAO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMLKBO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C823CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C925O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} NOPINAO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINBO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINCO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINDO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C918O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C9DCO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C915O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C917O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C919O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C914O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C916O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C88CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C87CO3 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} C822CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} NLMKAO2 + C10H17O3O2 = C19H33O6NO3 : 1E-13 ; -{} -{} C85O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C89O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C86O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C811O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C810O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C812O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C813O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C729CO3 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C816O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C817O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C826O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C822O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C818O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C823O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C819O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C727CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C731CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C824O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C820O2 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{} C825O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C821O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C732CO3 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{} C8BCO2 + C10H17O3O2 = C18H30O5 : 1E-13 ; -{} C88O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C718CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C87O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C721CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} NC826O2 + C10H17O3O2 = C18H31O7NO3 : 1E-13 ; -{} -{} APINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} APINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} APINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} C107O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C109O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C106O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} C920CO3 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} C108O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} PINALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C96CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C923CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALBO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALAO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} NAPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NAPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} BPINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} BPINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} BPINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} C918CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} NC102O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NC101O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NLIMO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NLIMALO2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NC91CO3 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NBPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NBPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} -{} C96O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C89CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C920O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C97O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C85CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C811CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C921O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C98O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C922O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} C923O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C924O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C816CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} NORLIMO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMKAO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} LMKBO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C926O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C817CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMLKAO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMLKBO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C823CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C925O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} NOPINAO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINBO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINCO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINDO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C918O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C9DCO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C915O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C917O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C919O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C914O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C916O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C88CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C87CO3 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} C822CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} NLMKAO2 + C10H17O4O2 = C19H33O7NO3 : 1E-13 ; -{} -{} C85O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C89O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C86O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C811O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C810O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C812O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C813O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C729CO3 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C816O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C817O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C826O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C822O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C818O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C823O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C819O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C727CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C731CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C824O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C820O2 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{} C825O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C821O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C732CO3 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{} C8BCO2 + C10H17O4O2 = C18H30O6 : 1E-13 ; -{} C88O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C718CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C87O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C721CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} NC826O2 + C10H17O4O2 = C18H31O8NO3 : 1E-13 ; -{} -{} APINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} APINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} APINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} C107O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C109O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C106O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} C920CO3 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} C108O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} PINALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C96CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C923CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALBO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALAO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} NAPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NAPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} BPINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} BPINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} BPINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} C918CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} NC102O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NC101O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NLIMO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NLIMALO2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NC91CO3 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NBPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NBPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} -{} C96O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C89CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C920O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C97O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C85CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C811CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C921O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C98O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C922O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} C923O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C924O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C816CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} NORLIMO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMKAO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} LMKBO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C926O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C817CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMLKAO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMLKBO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C823CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C925O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} NOPINAO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINBO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINCO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINDO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C918O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C9DCO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C915O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C917O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C919O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C914O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C916O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C88CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C87CO3 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} C822CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} NLMKAO2 + C10H17O5O2 = C19H33O8NO3 : 5E-13 ; -{} -{} C85O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C89O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C86O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C811O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C810O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C812O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C813O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C729CO3 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C816O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C817O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C826O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C822O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C818O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C823O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C819O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C727CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C731CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C824O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C820O2 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{} C825O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C821O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C732CO3 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{} C8BCO2 + C10H17O5O2 = C18H30O7 : 5E-13 ; -{} C88O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C718CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C87O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C721CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} NC826O2 + C10H17O5O2 = C18H31O9NO3 : 5E-13 ; -{} -{} APINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} APINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} APINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} C107O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C109O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C106O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} C920CO3 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} C108O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} PINALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C96CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C923CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALBO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALAO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} NAPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NAPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} BPINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} BPINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} BPINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} C918CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} NC102O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NC101O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NLIMO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NLIMALO2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NC91CO3 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NBPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NBPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} -{} C96O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C89CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C920O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C97O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C85CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C811CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C921O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C98O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C922O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} C923O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C924O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C816CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} NORLIMO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMKAO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} LMKBO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C926O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C817CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMLKAO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMLKBO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C823CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C925O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} NOPINAO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINBO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINCO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINDO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C918O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C9DCO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C915O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C917O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C919O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C914O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C916O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C88CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C87CO3 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} C822CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} NLMKAO2 + C10H17O6O2 = C19H33O9NO3 : 2E-12 ; -{} -{} C85O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C89O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C86O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C811O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C810O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C812O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C813O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C729CO3 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C816O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C817O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C826O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C822O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C818O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C823O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C819O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C727CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C731CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C824O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C820O2 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{} C825O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C821O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C732CO3 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{} C8BCO2 + C10H17O6O2 = C18H30O8 : 2E-12 ; -{} C88O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C718CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C87O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C721CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} NC826O2 + C10H17O6O2 = C18H31O10NO3 : 2E-12 ; -{} -{} APINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} APINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} APINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} C107O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C109O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C106O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} C920CO3 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} C108O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} PINALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C96CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C923CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALBO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALAO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} NAPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NAPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} BPINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} BPINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} BPINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} C918CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} NC102O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NC101O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NLIMO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NLIMALO2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NC91CO3 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NBPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NBPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} -{} C96O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C89CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C920O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C97O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C85CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C811CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C921O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C98O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C922O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} C923O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C924O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C816CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} NORLIMO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMKAO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} LMKBO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C926O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C817CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMLKAO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMLKBO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C823CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C925O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} NOPINAO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINBO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINCO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINDO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C918O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C9DCO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C915O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C917O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C919O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C914O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C916O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C88CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C87CO3 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} C822CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} NLMKAO2 + C10H17O7O2 = C19H33O10NO3 :3E-12 ; -{} -{} C85O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C89O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C86O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C811O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C810O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C812O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C813O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C729CO3 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C816O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C817O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C826O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C822O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C818O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C823O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C819O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C727CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C731CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C824O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C820O2 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{} C825O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C821O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C732CO3 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{} C8BCO2 + C10H17O7O2 = C18H30O9 : 3E-12 ; -{} C88O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C718CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C87O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C721CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} NC826O2 + C10H17O7O2 = C18H31O11NO3 : 3E-12 ; -{} -{} APINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} APINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} APINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} C107O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C109O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C106O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} C920CO3 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} C108O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} PINALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C96CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C923CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALBO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALAO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} NAPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NAPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} BPINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} BPINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} BPINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} C918CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} NC102O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NC101O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NLIMO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NLIMALO2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NC91CO3 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NBPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NBPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} -{} C96O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C89CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C920O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C97O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C85CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C811CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C921O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C98O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C922O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} C923O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C924O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C816CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} NORLIMO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMKAO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} LMKBO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C926O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C817CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMLKAO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMLKBO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C823CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C925O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} NOPINAO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINBO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINCO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINDO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C918O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C9DCO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C915O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C917O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C919O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C914O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C916O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C88CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C87CO3 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} C822CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} NLMKAO2 + C10H17O8O2 = C19H33O11NO3 :3E-12 ; -{} -{} C85O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C89O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C86O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C811O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C810O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C812O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C813O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C729CO3 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C816O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C817O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C826O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C822O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C818O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C823O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C819O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C727CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C731CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C824O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C820O2 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{} C825O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C821O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C732CO3 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{} C8BCO2 + C10H17O8O2 = C18H30O10 : 3E-12 ; -{} C88O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C718CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C87O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C721CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} NC826O2 + C10H17O8O2 = C18H31O12NO3 : 3E-12 ; -{} -{} -{} C10H17O3O2 = C10H16O4iso2 : 5E-12*0.2*RO2 ; -{} C10H17O3O2 = C10H17O3O : 5E-12*0.6*RO2 ; -{} C10H17O3O2 = C10H18O4 : 5E-12*0.2*RO2 ; -{} -{} C10H17O4O2 = C10H16O5iso2 : 5E-12*0.2*RO2 ; -{} C10H17O4O2 = C10H17O4O : 5E-12*0.6*RO2 ; -{} C10H17O4O2 = C10H18O5 : 5E-12*0.2*RO2 ; -{} -{} C10H17O5O2 = C10H16O6iso2 : 8E-12*0.2*RO2 ; -{} C10H17O5O2 = C10H17O5O : 8E-12*0.6*RO2 ; -{} C10H17O5O2 = C10H18O6 : 8E-12*0.2*RO2 ; -{} -{} C10H17O6O2 = C10H16O7iso2 : 1E-11*0.3*RO2 ; -{} C10H17O6O2 = C10H17O6O : 1E-11*0.4*RO2 ; -{} C10H17O6O2 = C10H18O7 : 1E-11*0.3*RO2 ; -{} -{} C10H17O7O2 = C10H16O8iso2 : 1E-11*0.4*RO2 ; -{} C10H17O7O2 = C10H17O7O : 1E-11*0.2*RO2 ; -{} C10H17O7O2 = C10H18O8 : 1E-11*0.4*RO2 ; -{} -{} C10H17O8O2 = C10H16O9iso2 : 1E-11*0.5*RO2 ; -{} C10H17O8O2 = C10H18O9 : 1E-11*0.5*RO2 ; - -# interaction between benzene and alpha-pinene RO2 provided by Lukas in -# email to simon.omeara@manchester.ac.uk on 01/05/2023 - -{2641.} BZo_RO2_O7 + C10H15O2O2 = BZoO6_APoO3 : 4.0831e-12 ; -{2642.} BZo_RO2_O7 + C10H15O4O2 = BZoO6_APoO5 : 4.0831e-12 ; -{2643.} BZo_RO2_O7 + C10H15O6O2 = BZoO6_APoO7 : 1.7356e-11 ; -{2644.} BZo_RO2_O7 + C10H15O8O2 = BZoO6_APoO9 : 2.4859e-11 ; -{2645.} BZo_RO2_O7 + C10H15O10O2 = BZoO6_APoO11 : 2.8872e-11 ; -{2646.} BZo_RO2_O7 + C10H15O12O2 = BZoO6_APoO13 : 2.8872e-11 ; -{2647.} BZo_RO2_O7 + C10H15O3O2 = BZoO6_APoO4 : 4.0831e-12 ; -{2648.} BZo_RO2_O7 + C10H15O5O2 = BZoO6_APoO6 : 1.1952e-11 ; -{2649.} BZo_RO2_O7 + C10H15O7O2 = BZoO6_APoO8 : 2.1439e-11 ; -{2650.} BZo_RO2_O7 + C10H15O9O2 = BZoO6_APoO10 : 2.7863e-11 ; -{2651.} BZo_RO2_O7 + C10H15O11O2 = BZoO6_APoO12 : 2.8872e-11 ; -{2652.} BZo_RO2_O7 + C10H17O4O2 = BZoO6_APhO5 : 4.0831e-12 ; -{2653.} BZo_RO2_O7 + C10H17O6O2 = BZoO6_APhO7 : 1.7356e-11 ; -{2654.} BZo_RO2_O7 + C10H17O8O2 = BZoO6_APhO9 : 2.4859e-11 ; -{2655.} BZo_RO2_O7 + C10H17O3O2 = BZoO6_APhO4 : 4.0831e-12 ; -{2656.} BZo_RO2_O7 + C10H17O5O2 = BZoO6_APhO6 : 1.1952e-11 ; -{2657.} BZo_RO2_O7 + C10H17O7O2 = BZoO6_APhO8 : 2.1439e-11 ; -{2658.} BZo_RO2_O7 + APINAO2 = BZoO6_AP01 : 4.0831e-12 ; -{2659.} BZo_RO2_O7 + APINBO2 = BZoO6_AP02 : 4.0831e-12 ; -{2660.} BZo_RO2_O7 + APINCO2 = BZoO6_AP03 : 4.0831e-12 ; -{2661.} BZo_RO2_O7 + C107O2 = BZoO6_AP04 : 4.0831e-12 ; -{2662.} BZo_RO2_O7 + C109O2 = BZoO6_AP05 : 4.0831e-12 ; -{2663.} BZo_RO2_O7 + C106O2 = BZoO6_AP06 : 4.0831e-12 ; -{2664.} BZo_RO2_O7 + C920CO3 = BZoO6_AP07 : 4.0831e-12 ; -{2665.} BZo_RO2_O7 + C108O2 = BZoO6_AP08 : 4.0831e-12 ; -{2666.} BZo_RO2_O7 + PINALO2 = BZoO6_AP09 : 4.0831e-12 ; -{2667.} BZo_RO2_O7 + C96CO3 = BZoO6_AP10 : 4.0831e-12 ; -{2668.} BZo_RO2_O7 + NAPINAO2 = BZoO6_AP11N : 4.0831e-12 ; -{2669.} BZo_RO2_O7 + NAPINBO2 = BZoO6_AP12N : 4.0831e-12 ; -{2670.} BZo_RO2_O7 + NC102O2 = BZoO6_AP13N : 1.7356e-11 ; -{2671.} BZo_RO2_O7 + NC101O2 = BZoO6_AP14N : 1.1952e-11 ; -{2672.} BZo_RO2_O7 + C96O2 = BZoO6_AP15 : 4.0831e-12 ; -{2673.} BZo_RO2_O7 + C89CO3 = BZoO6_AP16 : 4.0831e-12 ; -{2674.} BZo_RO2_O7 + C920O2 = BZoO6_AP17 : 4.0831e-12 ; -{2675.} BZo_RO2_O7 + C97O2 = BZoO6_AP18 : 4.0831e-12 ; -{2676.} BZo_RO2_O7 + C85CO3 = BZoO6_AP19 : 4.0831e-12 ; -{2677.} BZo_RO2_O7 + C811CO3 = BZoO6_AP20 : 4.0831e-12 ; -{2678.} BZo_RO2_O7 + C921O2 = BZoO6_AP21 : 4.0831e-12 ; -{2679.} BZo_RO2_O7 + C98O2 = BZoO6_AP22 : 4.0831e-12 ; -{2680.} BZo_RO2_O7 + C922O2 = BZoO6_AP23 : 4.0831e-12 ; -{2681.} BZo_RO2_O7 + C85O2 = BZoO6_AP24 : 4.0831e-12 ; -{2682.} BZo_RO2_O7 + C89O2 = BZoO6_AP25 : 4.0831e-12 ; -{2683.} BZo_RO2_O7 + C86O2 = BZoO6_AP26 : 4.0831e-12 ; -{2684.} BZo_RO2_O7 + C811O2 = BZoO6_AP27 : 4.0831e-12 ; -{2685.} BZo_RO2_O7 + C810O2 = BZoO6_AP28 : 4.0831e-12 ; -{2686.} BZo_RO2_O7 + C812O2 = BZoO6_AP29 : 4.0831e-12 ; -{2687.} BZo_RO2_O7 + C813O2 = BZoO6_AP30 : 4.0831e-12 ; -{2688.} BZo_RO2_O7 + C721CO3 = BZoO6_AP31 : 4.0831e-12 ; -# inter-VOC ROOR formation: BZo_RO2_O9 -{2689.} BZo_RO2_O9 + C10H15O2O2 = BZoO8_APoO3 : 6.2242e-12 ; -{2690.} BZo_RO2_O9 + C10H15O4O2 = BZoO8_APoO5 : 6.2242e-12 ; -{2691.} BZo_RO2_O9 + C10H15O6O2 = BZoO8_APoO7 : 2.6457e-11 ; -{2692.} BZo_RO2_O9 + C10H15O8O2 = BZoO8_APoO9 : 3.7895e-11 ; -{2693.} BZo_RO2_O9 + C10H15O10O2 = BZoO8_APoO11 : 4.4012e-11 ; -{2694.} BZo_RO2_O9 + C10H15O12O2 = BZoO8_APoO13 : 4.4012e-11 ; -{2695.} BZo_RO2_O9 + C10H15O3O2 = BZoO8_APoO4 : 6.2242e-12 ; -{2696.} BZo_RO2_O9 + C10H15O5O2 = BZoO8_APoO6 : 1.8219e-11 ; -{2697.} BZo_RO2_O9 + C10H15O7O2 = BZoO8_APoO8 : 3.268e-11 ; -{2698.} BZo_RO2_O9 + C10H15O9O2 = BZoO8_APoO10 : 4.2475e-11 ; -{2699.} BZo_RO2_O9 + C10H15O11O2 = BZoO8_APoO12 : 4.4012e-11 ; -{2700.} BZo_RO2_O9 + C10H17O4O2 = BZoO8_APhO5 : 6.2242e-12 ; -{2701.} BZo_RO2_O9 + C10H17O6O2 = BZoO8_APhO7 : 2.6457e-11 ; -{2702.} BZo_RO2_O9 + C10H17O8O2 = BZoO8_APhO9 : 3.7895e-11 ; -{2703.} BZo_RO2_O9 + C10H17O3O2 = BZoO8_APhO4 : 6.2242e-12 ; -{2704.} BZo_RO2_O9 + C10H17O5O2 = BZoO8_APhO6 : 1.8219e-11 ; -{2705.} BZo_RO2_O9 + C10H17O7O2 = BZoO8_APhO8 : 3.268e-11 ; -{2706.} BZo_RO2_O9 + APINAO2 = BZoO8_AP01 : 6.2242e-12 ; -{2707.} BZo_RO2_O9 + APINBO2 = BZoO8_AP02 : 6.2242e-12 ; -{2708.} BZo_RO2_O9 + APINCO2 = BZoO8_AP03 : 6.2242e-12 ; -{2709.} BZo_RO2_O9 + C107O2 = BZoO8_AP04 : 6.2242e-12 ; -{2710.} BZo_RO2_O9 + C109O2 = BZoO8_AP05 : 6.2242e-12 ; -{2711.} BZo_RO2_O9 + C106O2 = BZoO8_AP06 : 6.2242e-12 ; -{2712.} BZo_RO2_O9 + C920CO3 = BZoO8_AP07 : 6.2242e-12 ; -{2713.} BZo_RO2_O9 + C108O2 = BZoO8_AP08 : 6.2242e-12 ; -{2714.} BZo_RO2_O9 + PINALO2 = BZoO8_AP09 : 6.2242e-12 ; -{2715.} BZo_RO2_O9 + C96CO3 = BZoO8_AP10 : 6.2242e-12 ; -{2716.} BZo_RO2_O9 + NAPINAO2 = BZoO8_AP11N : 6.2242e-12 ; -{2717.} BZo_RO2_O9 + NAPINBO2 = BZoO8_AP12N : 6.2242e-12 ; -{2718.} BZo_RO2_O9 + NC102O2 = BZoO8_AP13N : 2.6457e-11 ; -{2719.} BZo_RO2_O9 + NC101O2 = BZoO8_AP14N : 1.8219e-11 ; -{2720.} BZo_RO2_O9 + C96O2 = BZoO8_AP15 : 6.2242e-12 ; -{2721.} BZo_RO2_O9 + C89CO3 = BZoO8_AP16 : 6.2242e-12 ; -{2722.} BZo_RO2_O9 + C920O2 = BZoO8_AP17 : 6.2242e-12 ; -{2723.} BZo_RO2_O9 + C97O2 = BZoO8_AP18 : 6.2242e-12 ; -{2724.} BZo_RO2_O9 + C85CO3 = BZoO8_AP19 : 6.2242e-12 ; -{2725.} BZo_RO2_O9 + C811CO3 = BZoO8_AP20 : 6.2242e-12 ; -{2726.} BZo_RO2_O9 + C921O2 = BZoO8_AP21 : 6.2242e-12 ; -{2727.} BZo_RO2_O9 + C98O2 = BZoO8_AP22 : 6.2242e-12 ; -{2728.} BZo_RO2_O9 + C922O2 = BZoO8_AP23 : 6.2242e-12 ; -{2729.} BZo_RO2_O9 + C85O2 = BZoO8_AP24 : 6.2242e-12 ; -{2730.} BZo_RO2_O9 + C89O2 = BZoO8_AP25 : 6.2242e-12 ; -{2731.} BZo_RO2_O9 + C86O2 = BZoO8_AP26 : 6.2242e-12 ; -{2732.} BZo_RO2_O9 + C811O2 = BZoO8_AP27 : 6.2242e-12 ; -{2733.} BZo_RO2_O9 + C810O2 = BZoO8_AP28 : 6.2242e-12 ; -{2734.} BZo_RO2_O9 + C812O2 = BZoO8_AP29 : 6.2242e-12 ; -{2735.} BZo_RO2_O9 + C813O2 = BZoO8_AP30 : 6.2242e-12 ; -{2736.} BZo_RO2_O9 + C721CO3 = BZoO8_AP31 : 6.2242e-12 ; -# inter-VOC ROOR formation: BZo_RO2_O11 -{2737.} BZo_RO2_O11 + C10H15O2O2 = BZoO10_APoO3 : 6.3246e-12 ; -{2738.} BZo_RO2_O11 + C10H15O4O2 = BZoO10_APoO5 : 6.3246e-12 ; -{2739.} BZo_RO2_O11 + C10H15O6O2 = BZoO10_APoO7 : 2.6884e-11 ; -{2740.} BZo_RO2_O11 + C10H15O8O2 = BZoO10_APoO9 : 3.8506e-11 ; -{2741.} BZo_RO2_O11 + C10H15O10O2 = BZoO10_APoO11 : 4.4721e-11 ; -{2742.} BZo_RO2_O11 + C10H15O12O2 = BZoO10_APoO13 : 4.4721e-11 ; -{2743.} BZo_RO2_O11 + C10H15O3O2 = BZoO10_APoO4 : 6.3246e-12 ; -{2744.} BZo_RO2_O11 + C10H15O5O2 = BZoO10_APoO6 : 1.8513e-11 ; -{2745.} BZo_RO2_O11 + C10H15O7O2 = BZoO10_APoO8 : 3.3207e-11 ; -{2746.} BZo_RO2_O11 + C10H15O9O2 = BZoO10_APoO10 : 4.3159e-11 ; -{2747.} BZo_RO2_O11 + C10H15O11O2 = BZoO10_APoO12 : 4.4721e-11 ; -{2748.} BZo_RO2_O11 + C10H17O4O2 = BZoO10_APhO5 : 6.3246e-12 ; -{2749.} BZo_RO2_O11 + C10H17O6O2 = BZoO10_APhO7 : 2.6884e-11 ; -{2750.} BZo_RO2_O11 + C10H17O8O2 = BZoO10_APhO9 : 3.8506e-11 ; -{2751.} BZo_RO2_O11 + C10H17O3O2 = BZoO10_APhO4 : 6.3246e-12 ; -{2752.} BZo_RO2_O11 + C10H17O5O2 = BZoO10_APhO6 : 1.8513e-11 ; -{2753.} BZo_RO2_O11 + C10H17O7O2 = BZoO10_APhO8 : 3.3207e-11 ; -{2754.} BZo_RO2_O11 + APINAO2 = BZoO10_AP01 : 6.3246e-12 ; -{2755.} BZo_RO2_O11 + APINBO2 = BZoO10_AP02 : 6.3246e-12 ; -{2756.} BZo_RO2_O11 + APINCO2 = BZoO10_AP03 : 6.3246e-12 ; -{2757.} BZo_RO2_O11 + C107O2 = BZoO10_AP04 : 6.3246e-12 ; -{2758.} BZo_RO2_O11 + C109O2 = BZoO10_AP05 : 6.3246e-12 ; -{2759.} BZo_RO2_O11 + C106O2 = BZoO10_AP06 : 6.3246e-12 ; -{2760.} BZo_RO2_O11 + C920CO3 = BZoO10_AP07 : 6.3246e-12 ; -{2761.} BZo_RO2_O11 + C108O2 = BZoO10_AP08 : 6.3246e-12 ; -{2762.} BZo_RO2_O11 + PINALO2 = BZoO10_AP09 : 6.3246e-12 ; -{2763.} BZo_RO2_O11 + C96CO3 = BZoO10_AP10 : 6.3246e-12 ; -{2764.} BZo_RO2_O11 + NAPINAO2 = BZoO10_AP11N : 6.3246e-12 ; -{2765.} BZo_RO2_O11 + NAPINBO2 = BZoO10_AP12N : 6.3246e-12 ; -{2766.} BZo_RO2_O11 + NC102O2 = BZoO10_AP13N : 2.6884e-11 ; -{2767.} BZo_RO2_O11 + NC101O2 = BZoO10_AP14N : 1.8513e-11 ; -{2768.} BZo_RO2_O11 + C96O2 = BZoO10_AP15 : 6.3246e-12 ; -{2769.} BZo_RO2_O11 + C89CO3 = BZoO10_AP16 : 6.3246e-12 ; -{2770.} BZo_RO2_O11 + C920O2 = BZoO10_AP17 : 6.3246e-12 ; -{2771.} BZo_RO2_O11 + C97O2 = BZoO10_AP18 : 6.3246e-12 ; -{2772.} BZo_RO2_O11 + C85CO3 = BZoO10_AP19 : 6.3246e-12 ; -{2773.} BZo_RO2_O11 + C811CO3 = BZoO10_AP20 : 6.3246e-12 ; -{2774.} BZo_RO2_O11 + C921O2 = BZoO10_AP21 : 6.3246e-12 ; -{2775.} BZo_RO2_O11 + C98O2 = BZoO10_AP22 : 6.3246e-12 ; -{2776.} BZo_RO2_O11 + C922O2 = BZoO10_AP23 : 6.3246e-12 ; -{2777.} BZo_RO2_O11 + C85O2 = BZoO10_AP24 : 6.3246e-12 ; -{2778.} BZo_RO2_O11 + C89O2 = BZoO10_AP25 : 6.3246e-12 ; -{2779.} BZo_RO2_O11 + C86O2 = BZoO10_AP26 : 6.3246e-12 ; -{2780.} BZo_RO2_O11 + C811O2 = BZoO10_AP27 : 6.3246e-12 ; -{2781.} BZo_RO2_O11 + C810O2 = BZoO10_AP28 : 6.3246e-12 ; -{2782.} BZo_RO2_O11 + C812O2 = BZoO10_AP29 : 6.3246e-12 ; -{2783.} BZo_RO2_O11 + C813O2 = BZoO10_AP30 : 6.3246e-12 ; -{2784.} BZo_RO2_O11 + C721CO3 = BZoO10_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O6 -{2785.} BZeo_RO2_O6 + C10H15O2O2 = BZeoO5_APoO3 : 2.3743e-12 ; -{2786.} BZeo_RO2_O6 + C10H15O4O2 = BZeoO5_APoO5 : 2.3743e-12 ; -{2787.} BZeo_RO2_O6 + C10H15O6O2 = BZeoO5_APoO7 : 1.0092e-11 ; -{2788.} BZeo_RO2_O6 + C10H15O8O2 = BZeoO5_APoO9 : 1.4456e-11 ; -{2789.} BZeo_RO2_O6 + C10H15O10O2 = BZeoO5_APoO11 : 1.6789e-11 ; -{2790.} BZeo_RO2_O6 + C10H15O12O2 = BZeoO5_APoO13 : 1.6789e-11 ; -{2791.} BZeo_RO2_O6 + C10H15O3O2 = BZeoO5_APoO4 : 2.3743e-12 ; -{2792.} BZeo_RO2_O6 + C10H15O5O2 = BZeoO5_APoO6 : 6.9499e-12 ; -{2793.} BZeo_RO2_O6 + C10H15O7O2 = BZeoO5_APoO8 : 1.2466e-11 ; -{2794.} BZeo_RO2_O6 + C10H15O9O2 = BZeoO5_APoO10 : 1.6202e-11 ; -{2795.} BZeo_RO2_O6 + C10H15O11O2 = BZeoO5_APoO12 : 1.6789e-11 ; -{2796.} BZeo_RO2_O6 + C10H17O4O2 = BZeoO5_APhO5 : 2.3743e-12 ; -{2797.} BZeo_RO2_O6 + C10H17O6O2 = BZeoO5_APhO7 : 1.0092e-11 ; -{2798.} BZeo_RO2_O6 + C10H17O8O2 = BZeoO5_APhO9 : 1.4456e-11 ; -{2799.} BZeo_RO2_O6 + C10H17O3O2 = BZeoO5_APhO4 : 2.3743e-12 ; -{2800.} BZeo_RO2_O6 + C10H17O5O2 = BZeoO5_APhO6 : 6.9499e-12 ; -{2801.} BZeo_RO2_O6 + C10H17O7O2 = BZeoO5_APhO8 : 1.2466e-11 ; -{2802.} BZeo_RO2_O6 + APINAO2 = BZeoO5_AP01 : 2.3743e-12 ; -{2803.} BZeo_RO2_O6 + APINBO2 = BZeoO5_AP02 : 2.3743e-12 ; -{2804.} BZeo_RO2_O6 + APINCO2 = BZeoO5_AP03 : 2.3743e-12 ; -{2805.} BZeo_RO2_O6 + C107O2 = BZeoO5_AP04 : 2.3743e-12 ; -{2806.} BZeo_RO2_O6 + C109O2 = BZeoO5_AP05 : 2.3743e-12 ; -{2807.} BZeo_RO2_O6 + C106O2 = BZeoO5_AP06 : 2.3743e-12 ; -{2808.} BZeo_RO2_O6 + C920CO3 = BZeoO5_AP07 : 2.3743e-12 ; -{2809.} BZeo_RO2_O6 + C108O2 = BZeoO5_AP08 : 2.3743e-12 ; -{2810.} BZeo_RO2_O6 + PINALO2 = BZeoO5_AP09 : 2.3743e-12 ; -{2811.} BZeo_RO2_O6 + C96CO3 = BZeoO5_AP10 : 2.3743e-12 ; -{2812.} BZeo_RO2_O6 + NAPINAO2 = BZeoO5_AP11N : 2.3743e-12 ; -{2813.} BZeo_RO2_O6 + NAPINBO2 = BZeoO5_AP12N : 2.3743e-12 ; -{2814.} BZeo_RO2_O6 + NC102O2 = BZeoO5_AP13N : 1.0092e-11 ; -{2815.} BZeo_RO2_O6 + NC101O2 = BZeoO5_AP14N : 6.9499e-12 ; -{2816.} BZeo_RO2_O6 + C96O2 = BZeoO5_AP15 : 2.3743e-12 ; -{2817.} BZeo_RO2_O6 + C89CO3 = BZeoO5_AP16 : 2.3743e-12 ; -{2818.} BZeo_RO2_O6 + C920O2 = BZeoO5_AP17 : 2.3743e-12 ; -{2819.} BZeo_RO2_O6 + C97O2 = BZeoO5_AP18 : 2.3743e-12 ; -{2820.} BZeo_RO2_O6 + C85CO3 = BZeoO5_AP19 : 2.3743e-12 ; -{2821.} BZeo_RO2_O6 + C811CO3 = BZeoO5_AP20 : 2.3743e-12 ; -{2822.} BZeo_RO2_O6 + C921O2 = BZeoO5_AP21 : 2.3743e-12 ; -{2823.} BZeo_RO2_O6 + C98O2 = BZeoO5_AP22 : 2.3743e-12 ; -{2824.} BZeo_RO2_O6 + C922O2 = BZeoO5_AP23 : 2.3743e-12 ; -{2825.} BZeo_RO2_O6 + C85O2 = BZeoO5_AP24 : 2.3743e-12 ; -{2826.} BZeo_RO2_O6 + C89O2 = BZeoO5_AP25 : 2.3743e-12 ; -{2827.} BZeo_RO2_O6 + C86O2 = BZeoO5_AP26 : 2.3743e-12 ; -{2828.} BZeo_RO2_O6 + C811O2 = BZeoO5_AP27 : 2.3743e-12 ; -{2829.} BZeo_RO2_O6 + C810O2 = BZeoO5_AP28 : 2.3743e-12 ; -{2830.} BZeo_RO2_O6 + C812O2 = BZeoO5_AP29 : 2.3743e-12 ; -{2831.} BZeo_RO2_O6 + C813O2 = BZeoO5_AP30 : 2.3743e-12 ; -{2832.} BZeo_RO2_O6 + C721CO3 = BZeoO5_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O8 -{2833.} BZeo_RO2_O8 + C10H15O2O2 = BZeoO7_APoO3 : 5.2637e-12 ; -{2834.} BZeo_RO2_O8 + C10H15O4O2 = BZeoO7_APoO5 : 5.2637e-12 ; -{2835.} BZeo_RO2_O8 + C10H15O6O2 = BZeoO7_APoO7 : 2.2374e-11 ; -{2836.} BZeo_RO2_O8 + C10H15O8O2 = BZeoO7_APoO9 : 3.2047e-11 ; -{2837.} BZeo_RO2_O8 + C10H15O10O2 = BZeoO7_APoO11 : 3.722e-11 ; -{2838.} BZeo_RO2_O8 + C10H15O12O2 = BZeoO7_APoO13 : 3.722e-11 ; -{2839.} BZeo_RO2_O8 + C10H15O3O2 = BZeoO7_APoO4 : 5.2637e-12 ; -{2840.} BZeo_RO2_O8 + C10H15O5O2 = BZeoO7_APoO6 : 1.5408e-11 ; -{2841.} BZeo_RO2_O8 + C10H15O7O2 = BZeoO7_APoO8 : 2.7637e-11 ; -{2842.} BZeo_RO2_O8 + C10H15O9O2 = BZeoO7_APoO10 : 3.592e-11 ; -{2843.} BZeo_RO2_O8 + C10H15O11O2 = BZeoO7_APoO12 : 3.722e-11 ; -{2844.} BZeo_RO2_O8 + C10H17O4O2 = BZeoO7_APhO5 : 5.2637e-12 ; -{2845.} BZeo_RO2_O8 + C10H17O6O2 = BZeoO7_APhO7 : 2.2374e-11 ; -{2846.} BZeo_RO2_O8 + C10H17O8O2 = BZeoO7_APhO9 : 3.2047e-11 ; -{2847.} BZeo_RO2_O8 + C10H17O3O2 = BZeoO7_APhO4 : 5.2637e-12 ; -{2848.} BZeo_RO2_O8 + C10H17O5O2 = BZeoO7_APhO6 : 1.5408e-11 ; -{2849.} BZeo_RO2_O8 + C10H17O7O2 = BZeoO7_APhO8 : 2.7637e-11 ; -{2850.} BZeo_RO2_O8 + APINAO2 = BZeoO7_AP01 : 5.2637e-12 ; -{2851.} BZeo_RO2_O8 + APINBO2 = BZeoO7_AP02 : 5.2637e-12 ; -{2852.} BZeo_RO2_O8 + APINCO2 = BZeoO7_AP03 : 5.2637e-12 ; -{2853.} BZeo_RO2_O8 + C107O2 = BZeoO7_AP04 : 5.2637e-12 ; -{2854.} BZeo_RO2_O8 + C109O2 = BZeoO7_AP05 : 5.2637e-12 ; -{2855.} BZeo_RO2_O8 + C106O2 = BZeoO7_AP06 : 5.2637e-12 ; -{2856.} BZeo_RO2_O8 + C920CO3 = BZeoO7_AP07 : 5.2637e-12 ; -{2857.} BZeo_RO2_O8 + C108O2 = BZeoO7_AP08 : 5.2637e-12 ; -{2858.} BZeo_RO2_O8 + PINALO2 = BZeoO7_AP09 : 5.2637e-12 ; -{2859.} BZeo_RO2_O8 + C96CO3 = BZeoO7_AP10 : 5.2637e-12 ; -{2860.} BZeo_RO2_O8 + NAPINAO2 = BZeoO7_AP11N : 5.2637e-12 ; -{2861.} BZeo_RO2_O8 + NAPINBO2 = BZeoO7_AP12N : 5.2637e-12 ; -{2862.} BZeo_RO2_O8 + NC102O2 = BZeoO7_AP13N : 2.2374e-11 ; -{2863.} BZeo_RO2_O8 + NC101O2 = BZeoO7_AP14N : 1.5408e-11 ; -{2864.} BZeo_RO2_O8 + C96O2 = BZeoO7_AP15 : 5.2637e-12 ; -{2865.} BZeo_RO2_O8 + C89CO3 = BZeoO7_AP16 : 5.2637e-12 ; -{2866.} BZeo_RO2_O8 + C920O2 = BZeoO7_AP17 : 5.2637e-12 ; -{2867.} BZeo_RO2_O8 + C97O2 = BZeoO7_AP18 : 5.2637e-12 ; -{2868.} BZeo_RO2_O8 + C85CO3 = BZeoO7_AP19 : 5.2637e-12 ; -{2869.} BZeo_RO2_O8 + C811CO3 = BZeoO7_AP20 : 5.2637e-12 ; -{2870.} BZeo_RO2_O8 + C921O2 = BZeoO7_AP21 : 5.2637e-12 ; -{2871.} BZeo_RO2_O8 + C98O2 = BZeoO7_AP22 : 5.2637e-12 ; -{2872.} BZeo_RO2_O8 + C922O2 = BZeoO7_AP23 : 5.2637e-12 ; -{2873.} BZeo_RO2_O8 + C85O2 = BZeoO7_AP24 : 5.2637e-12 ; -{2874.} BZeo_RO2_O8 + C89O2 = BZeoO7_AP25 : 5.2637e-12 ; -{2875.} BZeo_RO2_O8 + C86O2 = BZeoO7_AP26 : 5.2637e-12 ; -{2876.} BZeo_RO2_O8 + C811O2 = BZeoO7_AP27 : 5.2637e-12 ; -{2877.} BZeo_RO2_O8 + C810O2 = BZeoO7_AP28 : 5.2637e-12 ; -{2878.} BZeo_RO2_O8 + C812O2 = BZeoO7_AP29 : 5.2637e-12 ; -{2879.} BZeo_RO2_O8 + C813O2 = BZeoO7_AP30 : 5.2637e-12 ; -{2880.} BZeo_RO2_O8 + C721CO3 = BZeoO7_AP31 : 5.2637e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O10 -{2881.} BZeo_RO2_O10 + C10H15O2O2 = BZeoO9_APoO3 : 6.3246e-12 ; -{2882.} BZeo_RO2_O10 + C10H15O4O2 = BZeoO9_APoO5 : 6.3246e-12 ; -{2883.} BZeo_RO2_O10 + C10H15O6O2 = BZeoO9_APoO7 : 2.6884e-11 ; -{2884.} BZeo_RO2_O10 + C10H15O8O2 = BZeoO9_APoO9 : 3.8506e-11 ; -{2885.} BZeo_RO2_O10 + C10H15O10O2 = BZeoO9_APoO11 : 4.4721e-11 ; -{2886.} BZeo_RO2_O10 + C10H15O12O2 = BZeoO9_APoO13 : 4.4721e-11 ; -{2887.} BZeo_RO2_O10 + C10H15O3O2 = BZeoO9_APoO4 : 6.3246e-12 ; -{2888.} BZeo_RO2_O10 + C10H15O5O2 = BZeoO9_APoO6 : 1.8513e-11 ; -{2889.} BZeo_RO2_O10 + C10H15O7O2 = BZeoO9_APoO8 : 3.3207e-11 ; -{2890.} BZeo_RO2_O10 + C10H15O9O2 = BZeoO9_APoO10 : 4.3159e-11 ; -{2891.} BZeo_RO2_O10 + C10H15O11O2 = BZeoO9_APoO12 : 4.4721e-11 ; -{2892.} BZeo_RO2_O10 + C10H17O4O2 = BZeoO9_APhO5 : 6.3246e-12 ; -{2893.} BZeo_RO2_O10 + C10H17O6O2 = BZeoO9_APhO7 : 2.6884e-11 ; -{2894.} BZeo_RO2_O10 + C10H17O8O2 = BZeoO9_APhO9 : 3.8506e-11 ; -{2895.} BZeo_RO2_O10 + C10H17O3O2 = BZeoO9_APhO4 : 6.3246e-12 ; -{2896.} BZeo_RO2_O10 + C10H17O5O2 = BZeoO9_APhO6 : 1.8513e-11 ; -{2897.} BZeo_RO2_O10 + C10H17O7O2 = BZeoO9_APhO8 : 3.3207e-11 ; -{2898.} BZeo_RO2_O10 + APINAO2 = BZeoO9_AP01 : 6.3246e-12 ; -{2899.} BZeo_RO2_O10 + APINBO2 = BZeoO9_AP02 : 6.3246e-12 ; -{2900.} BZeo_RO2_O10 + APINCO2 = BZeoO9_AP03 : 6.3246e-12 ; -{2901.} BZeo_RO2_O10 + C107O2 = BZeoO9_AP04 : 6.3246e-12 ; -{2902.} BZeo_RO2_O10 + C109O2 = BZeoO9_AP05 : 6.3246e-12 ; -{2903.} BZeo_RO2_O10 + C106O2 = BZeoO9_AP06 : 6.3246e-12 ; -{2904.} BZeo_RO2_O10 + C920CO3 = BZeoO9_AP07 : 6.3246e-12 ; -{2905.} BZeo_RO2_O10 + C108O2 = BZeoO9_AP08 : 6.3246e-12 ; -{2906.} BZeo_RO2_O10 + PINALO2 = BZeoO9_AP09 : 6.3246e-12 ; -{2907.} BZeo_RO2_O10 + C96CO3 = BZeoO9_AP10 : 6.3246e-12 ; -{2908.} BZeo_RO2_O10 + NAPINAO2 = BZeoO9_AP11N : 6.3246e-12 ; -{2909.} BZeo_RO2_O10 + NAPINBO2 = BZeoO9_AP12N : 6.3246e-12 ; -{2910.} BZeo_RO2_O10 + NC102O2 = BZeoO9_AP13N : 2.6884e-11 ; -{2911.} BZeo_RO2_O10 + NC101O2 = BZeoO9_AP14N : 1.8513e-11 ; -{2912.} BZeo_RO2_O10 + C96O2 = BZeoO9_AP15 : 6.3246e-12 ; -{2913.} BZeo_RO2_O10 + C89CO3 = BZeoO9_AP16 : 6.3246e-12 ; -{2914.} BZeo_RO2_O10 + C920O2 = BZeoO9_AP17 : 6.3246e-12 ; -{2915.} BZeo_RO2_O10 + C97O2 = BZeoO9_AP18 : 6.3246e-12 ; -{2916.} BZeo_RO2_O10 + C85CO3 = BZeoO9_AP19 : 6.3246e-12 ; -{2917.} BZeo_RO2_O10 + C811CO3 = BZeoO9_AP20 : 6.3246e-12 ; -{2918.} BZeo_RO2_O10 + C921O2 = BZeoO9_AP21 : 6.3246e-12 ; -{2919.} BZeo_RO2_O10 + C98O2 = BZeoO9_AP22 : 6.3246e-12 ; -{2920.} BZeo_RO2_O10 + C922O2 = BZeoO9_AP23 : 6.3246e-12 ; -{2921.} BZeo_RO2_O10 + C85O2 = BZeoO9_AP24 : 6.3246e-12 ; -{2922.} BZeo_RO2_O10 + C89O2 = BZeoO9_AP25 : 6.3246e-12 ; -{2923.} BZeo_RO2_O10 + C86O2 = BZeoO9_AP26 : 6.3246e-12 ; -{2924.} BZeo_RO2_O10 + C811O2 = BZeoO9_AP27 : 6.3246e-12 ; -{2925.} BZeo_RO2_O10 + C810O2 = BZeoO9_AP28 : 6.3246e-12 ; -{2926.} BZeo_RO2_O10 + C812O2 = BZeoO9_AP29 : 6.3246e-12 ; -{2927.} BZeo_RO2_O10 + C813O2 = BZeoO9_AP30 : 6.3246e-12 ; -{2928.} BZeo_RO2_O10 + C721CO3 = BZeoO9_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: C5_RO2_O6 -{2929.} C5_RO2_O6 + C10H15O2O2 = C5eO5_APoO3 : 3.4641e-13 ; -{2930.} C5_RO2_O6 + C10H15O4O2 = C5eO5_APoO5 : 3.4641e-13 ; -{2931.} C5_RO2_O6 + C10H15O6O2 = C5eO5_APoO7 : 1.4725e-12 ; -{2932.} C5_RO2_O6 + C10H15O8O2 = C5eO5_APoO9 : 2.1091e-12 ; -{2933.} C5_RO2_O6 + C10H15O10O2 = C5eO5_APoO11 : 2.4495e-12 ; -{2934.} C5_RO2_O6 + C10H15O12O2 = C5eO5_APoO13 : 2.4495e-12 ; -{2935.} C5_RO2_O6 + C10H15O3O2 = C5eO5_APoO4 : 3.4641e-13 ; -{2936.} C5_RO2_O6 + C10H15O5O2 = C5eO5_APoO6 : 1.014e-12 ; -{2937.} C5_RO2_O6 + C10H15O7O2 = C5eO5_APoO8 : 1.8188e-12 ; -{2938.} C5_RO2_O6 + C10H15O9O2 = C5eO5_APoO10 : 2.3639e-12 ; -{2939.} C5_RO2_O6 + C10H15O11O2 = C5eO5_APoO12 : 2.4495e-12 ; -{2940.} C5_RO2_O6 + C10H17O4O2 = C5eO5_APhO5 : 3.4641e-13 ; -{2941.} C5_RO2_O6 + C10H17O6O2 = C5eO5_APhO7 : 1.4725e-12 ; -{2942.} C5_RO2_O6 + C10H17O8O2 = C5eO5_APhO9 : 2.1091e-12 ; -{2943.} C5_RO2_O6 + C10H17O3O2 = C5eO5_APhO4 : 3.4641e-13 ; -{2944.} C5_RO2_O6 + C10H17O5O2 = C5eO5_APhO6 : 1.014e-12 ; -{2945.} C5_RO2_O6 + C10H17O7O2 = C5eO5_APhO8 : 1.8188e-12 ; -{2946.} C5_RO2_O6 + APINAO2 = C5eO5_AP01 : 3.4641e-13 ; -{2947.} C5_RO2_O6 + APINBO2 = C5eO5_AP02 : 3.4641e-13 ; -{2948.} C5_RO2_O6 + APINCO2 = C5eO5_AP03 : 3.4641e-13 ; -{2949.} C5_RO2_O6 + C107O2 = C5eO5_AP04 : 3.4641e-13 ; -{2950.} C5_RO2_O6 + C109O2 = C5eO5_AP05 : 3.4641e-13 ; -{2951.} C5_RO2_O6 + C106O2 = C5eO5_AP06 : 3.4641e-13 ; -{2952.} C5_RO2_O6 + C920CO3 = C5eO5_AP07 : 3.4641e-13 ; -{2953.} C5_RO2_O6 + C108O2 = C5eO5_AP08 : 3.4641e-13 ; -{2954.} C5_RO2_O6 + PINALO2 = C5eO5_AP09 : 3.4641e-13 ; -{2955.} C5_RO2_O6 + C96CO3 = C5eO5_AP10 : 3.4641e-13 ; -{2956.} C5_RO2_O6 + NAPINAO2 = C5eO5_AP11N : 3.4641e-13 ; -{2957.} C5_RO2_O6 + NAPINBO2 = C5eO5_AP12N : 3.4641e-13 ; -{2958.} C5_RO2_O6 + NC102O2 = C5eO5_AP13N : 1.4725e-12 ; -{2959.} C5_RO2_O6 + NC101O2 = C5eO5_AP14N : 1.014e-12 ; -{2960.} C5_RO2_O6 + C96O2 = C5eO5_AP15 : 3.4641e-13 ; -{2961.} C5_RO2_O6 + C89CO3 = C5eO5_AP16 : 3.4641e-13 ; -{2962.} C5_RO2_O6 + C920O2 = C5eO5_AP17 : 3.4641e-13 ; -{2963.} C5_RO2_O6 + C97O2 = C5eO5_AP18 : 3.4641e-13 ; -{2964.} C5_RO2_O6 + C85CO3 = C5eO5_AP19 : 3.4641e-13 ; -{2965.} C5_RO2_O6 + C811CO3 = C5eO5_AP20 : 3.4641e-13 ; -{2966.} C5_RO2_O6 + C921O2 = C5eO5_AP21 : 3.4641e-13 ; -{2967.} C5_RO2_O6 + C98O2 = C5eO5_AP22 : 3.4641e-13 ; -{2968.} C5_RO2_O6 + C922O2 = C5eO5_AP23 : 3.4641e-13 ; -{2969.} C5_RO2_O6 + C85O2 = C5eO5_AP24 : 3.4641e-13 ; -{2970.} C5_RO2_O6 + C89O2 = C5eO5_AP25 : 3.4641e-13 ; -{2971.} C5_RO2_O6 + C86O2 = C5eO5_AP26 : 3.4641e-13 ; -{2972.} C5_RO2_O6 + C811O2 = C5eO5_AP27 : 3.4641e-13 ; -{2973.} C5_RO2_O6 + C810O2 = C5eO5_AP28 : 3.4641e-13 ; -{2974.} C5_RO2_O6 + C812O2 = C5eO5_AP29 : 3.4641e-13 ; -{2975.} C5_RO2_O6 + C813O2 = C5eO5_AP30 : 3.4641e-13 ; -{2976.} C5_RO2_O6 + C721CO3 = C5eO5_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C5_RO2_O7 -{2977.} C5_RO2_O7 + C10H15O2O2 = C5O6_APoO3 : 2.8976e-12 ; -{2978.} C5_RO2_O7 + C10H15O4O2 = C5O6_APoO5 : 2.8976e-12 ; -{2979.} C5_RO2_O7 + C10H15O6O2 = C5O6_APoO7 : 1.2317e-11 ; -{2980.} C5_RO2_O7 + C10H15O8O2 = C5O6_APoO9 : 1.7641e-11 ; -{2981.} C5_RO2_O7 + C10H15O10O2 = C5O6_APoO11 : 2.0489e-11 ; -{2982.} C5_RO2_O7 + C10H15O12O2 = C5O6_APoO13 : 2.0489e-11 ; -{2983.} C5_RO2_O7 + C10H15O3O2 = C5O6_APoO4 : 2.8976e-12 ; -{2984.} C5_RO2_O7 + C10H15O5O2 = C5O6_APoO6 : 8.4816e-12 ; -{2985.} C5_RO2_O7 + C10H15O7O2 = C5O6_APoO8 : 1.5214e-11 ; -{2986.} C5_RO2_O7 + C10H15O9O2 = C5O6_APoO10 : 1.9773e-11 ; -{2987.} C5_RO2_O7 + C10H15O11O2 = C5O6_APoO12 : 2.0489e-11 ; -{2988.} C5_RO2_O7 + C10H17O4O2 = C5O6_APhO5 : 2.8976e-12 ; -{2989.} C5_RO2_O7 + C10H17O6O2 = C5O6_APhO7 : 1.2317e-11 ; -{2990.} C5_RO2_O7 + C10H17O8O2 = C5O6_APhO9 : 1.7641e-11 ; -{2991.} C5_RO2_O7 + C10H17O3O2 = C5O6_APhO4 : 2.8976e-12 ; -{2992.} C5_RO2_O7 + C10H17O5O2 = C5O6_APhO6 : 8.4816e-12 ; -{2993.} C5_RO2_O7 + C10H17O7O2 = C5O6_APhO8 : 1.5214e-11 ; -{2994.} C5_RO2_O7 + APINAO2 = C5O6_AP01 : 2.8976e-12 ; -{2995.} C5_RO2_O7 + APINBO2 = C5O6_AP02 : 2.8976e-12 ; -{2996.} C5_RO2_O7 + APINCO2 = C5O6_AP03 : 2.8976e-12 ; -{2997.} C5_RO2_O7 + C107O2 = C5O6_AP04 : 2.8976e-12 ; -{2998.} C5_RO2_O7 + C109O2 = C5O6_AP05 : 2.8976e-12 ; -{2999.} C5_RO2_O7 + C106O2 = C5O6_AP06 : 2.8976e-12 ; -{3000.} C5_RO2_O7 + C920CO3 = C5O6_AP07 : 2.8976e-12 ; -{3001.} C5_RO2_O7 + C108O2 = C5O6_AP08 : 2.8976e-12 ; -{3002.} C5_RO2_O7 + PINALO2 = C5O6_AP09 : 2.8976e-12 ; -{3003.} C5_RO2_O7 + C96CO3 = C5O6_AP10 : 2.8976e-12 ; -{3004.} C5_RO2_O7 + NAPINAO2 = C5O6_AP11N : 2.8976e-12 ; -{3005.} C5_RO2_O7 + NAPINBO2 = C5O6_AP12N : 2.8976e-12 ; -{3006.} C5_RO2_O7 + NC102O2 = C5O6_AP13N : 1.2317e-11 ; -{3007.} C5_RO2_O7 + NC101O2 = C5O6_AP14N : 8.4816e-12 ; -{3008.} C5_RO2_O7 + C96O2 = C5O6_AP15 : 2.8976e-12 ; -{3009.} C5_RO2_O7 + C89CO3 = C5O6_AP16 : 2.8976e-12 ; -{3010.} C5_RO2_O7 + C920O2 = C5O6_AP17 : 2.8976e-12 ; -{3011.} C5_RO2_O7 + C97O2 = C5O6_AP18 : 2.8976e-12 ; -{3012.} C5_RO2_O7 + C85CO3 = C5O6_AP19 : 2.8976e-12 ; -{3013.} C5_RO2_O7 + C811CO3 = C5O6_AP20 : 2.8976e-12 ; -{3014.} C5_RO2_O7 + C921O2 = C5O6_AP21 : 2.8976e-12 ; -{3015.} C5_RO2_O7 + C98O2 = C5O6_AP22 : 2.8976e-12 ; -{3016.} C5_RO2_O7 + C922O2 = C5O6_AP23 : 2.8976e-12 ; -{3017.} C5_RO2_O7 + C85O2 = C5O6_AP24 : 2.8976e-12 ; -{3018.} C5_RO2_O7 + C89O2 = C5O6_AP25 : 2.8976e-12 ; -{3019.} C5_RO2_O7 + C86O2 = C5O6_AP26 : 2.8976e-12 ; -{3020.} C5_RO2_O7 + C811O2 = C5O6_AP27 : 2.8976e-12 ; -{3021.} C5_RO2_O7 + C810O2 = C5O6_AP28 : 2.8976e-12 ; -{3022.} C5_RO2_O7 + C812O2 = C5O6_AP29 : 2.8976e-12 ; -{3023.} C5_RO2_O7 + C813O2 = C5O6_AP30 : 2.8976e-12 ; -{3024.} C5_RO2_O7 + C721CO3 = C5O6_AP31 : 2.8976e-12 ; -# inter-VOC ROOR formation: C5_RO2_O8 -{3025.} C5_RO2_O8 + C10H15O2O2 = C5eO7_APoO3 : 4.408e-12 ; -{3026.} C5_RO2_O8 + C10H15O4O2 = C5eO7_APoO5 : 4.408e-12 ; -{3027.} C5_RO2_O8 + C10H15O6O2 = C5eO7_APoO7 : 1.8737e-11 ; -{3028.} C5_RO2_O8 + C10H15O8O2 = C5eO7_APoO9 : 2.6837e-11 ; -{3029.} C5_RO2_O8 + C10H15O10O2 = C5eO7_APoO11 : 3.1169e-11 ; -{3030.} C5_RO2_O8 + C10H15O12O2 = C5eO7_APoO13 : 3.1169e-11 ; -{3031.} C5_RO2_O8 + C10H15O3O2 = C5eO7_APoO4 : 4.408e-12 ; -{3032.} C5_RO2_O8 + C10H15O5O2 = C5eO7_APoO6 : 1.2903e-11 ; -{3033.} C5_RO2_O8 + C10H15O7O2 = C5eO7_APoO8 : 2.3144e-11 ; -{3034.} C5_RO2_O8 + C10H15O9O2 = C5eO7_APoO10 : 3.0081e-11 ; -{3035.} C5_RO2_O8 + C10H15O11O2 = C5eO7_APoO12 : 3.1169e-11 ; -{3036.} C5_RO2_O8 + C10H17O4O2 = C5eO7_APhO5 : 4.408e-12 ; -{3037.} C5_RO2_O8 + C10H17O6O2 = C5eO7_APhO7 : 1.8737e-11 ; -{3038.} C5_RO2_O8 + C10H17O8O2 = C5eO7_APhO9 : 2.6837e-11 ; -{3039.} C5_RO2_O8 + C10H17O3O2 = C5eO7_APhO4 : 4.408e-12 ; -{3040.} C5_RO2_O8 + C10H17O5O2 = C5eO7_APhO6 : 1.2903e-11 ; -{3041.} C5_RO2_O8 + C10H17O7O2 = C5eO7_APhO8 : 2.3144e-11 ; -{3042.} C5_RO2_O8 + APINAO2 = C5eO7_AP01 : 4.408e-12 ; -{3043.} C5_RO2_O8 + APINBO2 = C5eO7_AP02 : 4.408e-12 ; -{3044.} C5_RO2_O8 + APINCO2 = C5eO7_AP03 : 4.408e-12 ; -{3045.} C5_RO2_O8 + C107O2 = C5eO7_AP04 : 4.408e-12 ; -{3046.} C5_RO2_O8 + C109O2 = C5eO7_AP05 : 4.408e-12 ; -{3047.} C5_RO2_O8 + C106O2 = C5eO7_AP06 : 4.408e-12 ; -{3048.} C5_RO2_O8 + C920CO3 = C5eO7_AP07 : 4.408e-12 ; -{3049.} C5_RO2_O8 + C108O2 = C5eO7_AP08 : 4.408e-12 ; -{3050.} C5_RO2_O8 + PINALO2 = C5eO7_AP09 : 4.408e-12 ; -{3051.} C5_RO2_O8 + C96CO3 = C5eO7_AP10 : 4.408e-12 ; -{3052.} C5_RO2_O8 + NAPINAO2 = C5eO7_AP11N : 4.408e-12 ; -{3053.} C5_RO2_O8 + NAPINBO2 = C5eO7_AP12N : 4.408e-12 ; -{3054.} C5_RO2_O8 + NC102O2 = C5eO7_AP13N : 1.8737e-11 ; -{3055.} C5_RO2_O8 + NC101O2 = C5eO7_AP14N : 1.2903e-11 ; -{3056.} C5_RO2_O8 + C96O2 = C5eO7_AP15 : 4.408e-12 ; -{3057.} C5_RO2_O8 + C89CO3 = C5eO7_AP16 : 4.408e-12 ; -{3058.} C5_RO2_O8 + C920O2 = C5eO7_AP17 : 4.408e-12 ; -{3059.} C5_RO2_O8 + C97O2 = C5eO7_AP18 : 4.408e-12 ; -{3060.} C5_RO2_O8 + C85CO3 = C5eO7_AP19 : 4.408e-12 ; -{3061.} C5_RO2_O8 + C811CO3 = C5eO7_AP20 : 4.408e-12 ; -{3062.} C5_RO2_O8 + C921O2 = C5eO7_AP21 : 4.408e-12 ; -{3063.} C5_RO2_O8 + C98O2 = C5eO7_AP22 : 4.408e-12 ; -{3064.} C5_RO2_O8 + C922O2 = C5eO7_AP23 : 4.408e-12 ; -{3065.} C5_RO2_O8 + C85O2 = C5eO7_AP24 : 4.408e-12 ; -{3066.} C5_RO2_O8 + C89O2 = C5eO7_AP25 : 4.408e-12 ; -{3067.} C5_RO2_O8 + C86O2 = C5eO7_AP26 : 4.408e-12 ; -{3068.} C5_RO2_O8 + C811O2 = C5eO7_AP27 : 4.408e-12 ; -{3069.} C5_RO2_O8 + C810O2 = C5eO7_AP28 : 4.408e-12 ; -{3070.} C5_RO2_O8 + C812O2 = C5eO7_AP29 : 4.408e-12 ; -{3071.} C5_RO2_O8 + C813O2 = C5eO7_AP30 : 4.408e-12 ; -{3072.} C5_RO2_O8 + C721CO3 = C5eO7_AP31 : 4.408e-12 ; -# inter-VOC ROOR formation: C5_RO2_O9 -{3073.} C5_RO2_O9 + C10H15O2O2 = C5O8_APoO3 : 5.5195e-12 ; -{3074.} C5_RO2_O9 + C10H15O4O2 = C5O8_APoO5 : 5.5195e-12 ; -{3075.} C5_RO2_O9 + C10H15O6O2 = C5O8_APoO7 : 2.3462e-11 ; -{3076.} C5_RO2_O9 + C10H15O8O2 = C5O8_APoO9 : 3.3605e-11 ; -{3077.} C5_RO2_O9 + C10H15O10O2 = C5O8_APoO11 : 3.9029e-11 ; -{3078.} C5_RO2_O9 + C10H15O12O2 = C5O8_APoO13 : 3.9029e-11 ; -{3079.} C5_RO2_O9 + C10H15O3O2 = C5O8_APoO4 : 5.5195e-12 ; -{3080.} C5_RO2_O9 + C10H15O5O2 = C5O8_APoO6 : 1.6156e-11 ; -{3081.} C5_RO2_O9 + C10H15O7O2 = C5O8_APoO8 : 2.898e-11 ; -{3082.} C5_RO2_O9 + C10H15O9O2 = C5O8_APoO10 : 3.7666e-11 ; -{3083.} C5_RO2_O9 + C10H15O11O2 = C5O8_APoO12 : 3.9029e-11 ; -{3084.} C5_RO2_O9 + C10H17O4O2 = C5O8_APhO5 : 5.5195e-12 ; -{3085.} C5_RO2_O9 + C10H17O6O2 = C5O8_APhO7 : 2.3462e-11 ; -{3086.} C5_RO2_O9 + C10H17O8O2 = C5O8_APhO9 : 3.3605e-11 ; -{3087.} C5_RO2_O9 + C10H17O3O2 = C5O8_APhO4 : 5.5195e-12 ; -{3088.} C5_RO2_O9 + C10H17O5O2 = C5O8_APhO6 : 1.6156e-11 ; -{3089.} C5_RO2_O9 + C10H17O7O2 = C5O8_APhO8 : 2.898e-11 ; -{3090.} C5_RO2_O9 + APINAO2 = C5O8_AP01 : 5.5195e-12 ; -{3091.} C5_RO2_O9 + APINBO2 = C5O8_AP02 : 5.5195e-12 ; -{3092.} C5_RO2_O9 + APINCO2 = C5O8_AP03 : 5.5195e-12 ; -{3093.} C5_RO2_O9 + C107O2 = C5O8_AP04 : 5.5195e-12 ; -{3094.} C5_RO2_O9 + C109O2 = C5O8_AP05 : 5.5195e-12 ; -{3095.} C5_RO2_O9 + C106O2 = C5O8_AP06 : 5.5195e-12 ; -{3096.} C5_RO2_O9 + C920CO3 = C5O8_AP07 : 5.5195e-12 ; -{3097.} C5_RO2_O9 + C108O2 = C5O8_AP08 : 5.5195e-12 ; -{3098.} C5_RO2_O9 + PINALO2 = C5O8_AP09 : 5.5195e-12 ; -{3099.} C5_RO2_O9 + C96CO3 = C5O8_AP10 : 5.5195e-12 ; -{3100.} C5_RO2_O9 + NAPINAO2 = C5O8_AP11N : 5.5195e-12 ; -{3101.} C5_RO2_O9 + NAPINBO2 = C5O8_AP12N : 5.5195e-12 ; -{3102.} C5_RO2_O9 + NC102O2 = C5O8_AP13N : 2.3462e-11 ; -{3103.} C5_RO2_O9 + NC101O2 = C5O8_AP14N : 1.6156e-11 ; -{3104.} C5_RO2_O9 + C96O2 = C5O8_AP15 : 5.5195e-12 ; -{3105.} C5_RO2_O9 + C89CO3 = C5O8_AP16 : 5.5195e-12 ; -{3106.} C5_RO2_O9 + C920O2 = C5O8_AP17 : 5.5195e-12 ; -{3107.} C5_RO2_O9 + C97O2 = C5O8_AP18 : 5.5195e-12 ; -{3108.} C5_RO2_O9 + C85CO3 = C5O8_AP19 : 5.5195e-12 ; -{3109.} C5_RO2_O9 + C811CO3 = C5O8_AP20 : 5.5195e-12 ; -{3110.} C5_RO2_O9 + C921O2 = C5O8_AP21 : 5.5195e-12 ; -{3111.} C5_RO2_O9 + C98O2 = C5O8_AP22 : 5.5195e-12 ; -{3112.} C5_RO2_O9 + C922O2 = C5O8_AP23 : 5.5195e-12 ; -{3113.} C5_RO2_O9 + C85O2 = C5O8_AP24 : 5.5195e-12 ; -{3114.} C5_RO2_O9 + C89O2 = C5O8_AP25 : 5.5195e-12 ; -{3115.} C5_RO2_O9 + C86O2 = C5O8_AP26 : 5.5195e-12 ; -{3116.} C5_RO2_O9 + C811O2 = C5O8_AP27 : 5.5195e-12 ; -{3117.} C5_RO2_O9 + C810O2 = C5O8_AP28 : 5.5195e-12 ; -{3118.} C5_RO2_O9 + C812O2 = C5O8_AP29 : 5.5195e-12 ; -{3119.} C5_RO2_O9 + C813O2 = C5O8_AP30 : 5.5195e-12 ; -{3120.} C5_RO2_O9 + C721CO3 = C5O8_AP31 : 5.5195e-12 ; -# inter-VOC ROOR formation: C5_RO2_O10 -{3121.} C5_RO2_O10 + C10H15O2O2 = C5eO9_APoO3 : 6.3246e-12 ; -{3122.} C5_RO2_O10 + C10H15O4O2 = C5eO9_APoO5 : 6.3246e-12 ; -{3123.} C5_RO2_O10 + C10H15O6O2 = C5eO9_APoO7 : 2.6884e-11 ; -{3124.} C5_RO2_O10 + C10H15O8O2 = C5eO9_APoO9 : 3.8506e-11 ; -{3125.} C5_RO2_O10 + C10H15O10O2 = C5eO9_APoO11 : 4.4721e-11 ; -{3126.} C5_RO2_O10 + C10H15O12O2 = C5eO9_APoO13 : 4.4721e-11 ; -{3127.} C5_RO2_O10 + C10H15O3O2 = C5eO9_APoO4 : 6.3246e-12 ; -{3128.} C5_RO2_O10 + C10H15O5O2 = C5eO9_APoO6 : 1.8513e-11 ; -{3129.} C5_RO2_O10 + C10H15O7O2 = C5eO9_APoO8 : 3.3207e-11 ; -{3130.} C5_RO2_O10 + C10H15O9O2 = C5eO9_APoO10 : 4.3159e-11 ; -{3131.} C5_RO2_O10 + C10H15O11O2 = C5eO9_APoO12 : 4.4721e-11 ; -{3132.} C5_RO2_O10 + C10H17O4O2 = C5eO9_APhO5 : 6.3246e-12 ; -{3133.} C5_RO2_O10 + C10H17O6O2 = C5eO9_APhO7 : 2.6884e-11 ; -{3134.} C5_RO2_O10 + C10H17O8O2 = C5eO9_APhO9 : 3.8506e-11 ; -{3135.} C5_RO2_O10 + C10H17O3O2 = C5eO9_APhO4 : 6.3246e-12 ; -{3136.} C5_RO2_O10 + C10H17O5O2 = C5eO9_APhO6 : 1.8513e-11 ; -{3137.} C5_RO2_O10 + C10H17O7O2 = C5eO9_APhO8 : 3.3207e-11 ; -{3138.} C5_RO2_O10 + APINAO2 = C5eO9_AP01 : 6.3246e-12 ; -{3139.} C5_RO2_O10 + APINBO2 = C5eO9_AP02 : 6.3246e-12 ; -{3140.} C5_RO2_O10 + APINCO2 = C5eO9_AP03 : 6.3246e-12 ; -{3141.} C5_RO2_O10 + C107O2 = C5eO9_AP04 : 6.3246e-12 ; -{3142.} C5_RO2_O10 + C109O2 = C5eO9_AP05 : 6.3246e-12 ; -{3143.} C5_RO2_O10 + C106O2 = C5eO9_AP06 : 6.3246e-12 ; -{3144.} C5_RO2_O10 + C920CO3 = C5eO9_AP07 : 6.3246e-12 ; -{3145.} C5_RO2_O10 + C108O2 = C5eO9_AP08 : 6.3246e-12 ; -{3146.} C5_RO2_O10 + PINALO2 = C5eO9_AP09 : 6.3246e-12 ; -{3147.} C5_RO2_O10 + C96CO3 = C5eO9_AP10 : 6.3246e-12 ; -{3148.} C5_RO2_O10 + NAPINAO2 = C5eO9_AP11N : 6.3246e-12 ; -{3149.} C5_RO2_O10 + NAPINBO2 = C5eO9_AP12N : 6.3246e-12 ; -{3150.} C5_RO2_O10 + NC102O2 = C5eO9_AP13N : 2.6884e-11 ; -{3151.} C5_RO2_O10 + NC101O2 = C5eO9_AP14N : 1.8513e-11 ; -{3152.} C5_RO2_O10 + C96O2 = C5eO9_AP15 : 6.3246e-12 ; -{3153.} C5_RO2_O10 + C89CO3 = C5eO9_AP16 : 6.3246e-12 ; -{3154.} C5_RO2_O10 + C920O2 = C5eO9_AP17 : 6.3246e-12 ; -{3155.} C5_RO2_O10 + C97O2 = C5eO9_AP18 : 6.3246e-12 ; -{3156.} C5_RO2_O10 + C85CO3 = C5eO9_AP19 : 6.3246e-12 ; -{3157.} C5_RO2_O10 + C811CO3 = C5eO9_AP20 : 6.3246e-12 ; -{3158.} C5_RO2_O10 + C921O2 = C5eO9_AP21 : 6.3246e-12 ; -{3159.} C5_RO2_O10 + C98O2 = C5eO9_AP22 : 6.3246e-12 ; -{3160.} C5_RO2_O10 + C922O2 = C5eO9_AP23 : 6.3246e-12 ; -{3161.} C5_RO2_O10 + C85O2 = C5eO9_AP24 : 6.3246e-12 ; -{3162.} C5_RO2_O10 + C89O2 = C5eO9_AP25 : 6.3246e-12 ; -{3163.} C5_RO2_O10 + C86O2 = C5eO9_AP26 : 6.3246e-12 ; -{3164.} C5_RO2_O10 + C811O2 = C5eO9_AP27 : 6.3246e-12 ; -{3165.} C5_RO2_O10 + C810O2 = C5eO9_AP28 : 6.3246e-12 ; -{3166.} C5_RO2_O10 + C812O2 = C5eO9_AP29 : 6.3246e-12 ; -{3167.} C5_RO2_O10 + C813O2 = C5eO9_AP30 : 6.3246e-12 ; -{3168.} C5_RO2_O10 + C721CO3 = C5eO9_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: BZBIPERO2 -{3169.} BZBIPERO2 + C10H15O2O2 = BZBI_APoO3 : 3.4641e-13 ; -{3170.} BZBIPERO2 + C10H15O4O2 = BZBI_APoO5 : 3.4641e-13 ; -{3171.} BZBIPERO2 + C10H15O6O2 = BZBI_APoO7 : 1.4725e-12 ; -{3172.} BZBIPERO2 + C10H15O8O2 = BZBI_APoO9 : 2.1091e-12 ; -{3173.} BZBIPERO2 + C10H15O10O2 = BZBI_APoO11 : 2.4495e-12 ; -{3174.} BZBIPERO2 + C10H15O12O2 = BZBI_APoO13 : 2.4495e-12 ; -{3175.} BZBIPERO2 + C10H15O3O2 = BZBI_APoO4 : 3.4641e-13 ; -{3176.} BZBIPERO2 + C10H15O5O2 = BZBI_APoO6 : 1.014e-12 ; -{3177.} BZBIPERO2 + C10H15O7O2 = BZBI_APoO8 : 1.8188e-12 ; -{3178.} BZBIPERO2 + C10H15O9O2 = BZBI_APoO10 : 2.3639e-12 ; -{3179.} BZBIPERO2 + C10H15O11O2 = BZBI_APoO12 : 2.4495e-12 ; -{3180.} BZBIPERO2 + C10H17O4O2 = BZBI_APhO5 : 3.4641e-13 ; -{3181.} BZBIPERO2 + C10H17O6O2 = BZBI_APhO7 : 1.4725e-12 ; -{3182.} BZBIPERO2 + C10H17O8O2 = BZBI_APhO9 : 2.1091e-12 ; -{3183.} BZBIPERO2 + C10H17O3O2 = BZBI_APhO4 : 3.4641e-13 ; -{3184.} BZBIPERO2 + C10H17O5O2 = BZBI_APhO6 : 1.014e-12 ; -{3185.} BZBIPERO2 + C10H17O7O2 = BZBI_APhO8 : 1.8188e-12 ; -{3186.} BZBIPERO2 + APINAO2 = BZBI_AP01 : 3.4641e-13 ; -{3187.} BZBIPERO2 + APINBO2 = BZBI_AP02 : 3.4641e-13 ; -{3188.} BZBIPERO2 + APINCO2 = BZBI_AP03 : 3.4641e-13 ; -{3189.} BZBIPERO2 + C107O2 = BZBI_AP04 : 3.4641e-13 ; -{3190.} BZBIPERO2 + C109O2 = BZBI_AP05 : 3.4641e-13 ; -{3191.} BZBIPERO2 + C106O2 = BZBI_AP06 : 3.4641e-13 ; -{3192.} BZBIPERO2 + C920CO3 = BZBI_AP07 : 3.4641e-13 ; -{3193.} BZBIPERO2 + C108O2 = BZBI_AP08 : 3.4641e-13 ; -{3194.} BZBIPERO2 + PINALO2 = BZBI_AP09 : 3.4641e-13 ; -{3195.} BZBIPERO2 + C96CO3 = BZBI_AP10 : 3.4641e-13 ; -{3196.} BZBIPERO2 + NAPINAO2 = BZBI_AP11N : 3.4641e-13 ; -{3197.} BZBIPERO2 + NAPINBO2 = BZBI_AP12N : 3.4641e-13 ; -{3198.} BZBIPERO2 + NC102O2 = BZBI_AP13N : 1.4725e-12 ; -{3199.} BZBIPERO2 + NC101O2 = BZBI_AP14N : 1.014e-12 ; -{3200.} BZBIPERO2 + C96O2 = BZBI_AP15 : 3.4641e-13 ; -{3201.} BZBIPERO2 + C89CO3 = BZBI_AP16 : 3.4641e-13 ; -{3202.} BZBIPERO2 + C920O2 = BZBI_AP17 : 3.4641e-13 ; -{3203.} BZBIPERO2 + C97O2 = BZBI_AP18 : 3.4641e-13 ; -{3204.} BZBIPERO2 + C85CO3 = BZBI_AP19 : 3.4641e-13 ; -{3205.} BZBIPERO2 + C811CO3 = BZBI_AP20 : 3.4641e-13 ; -{3206.} BZBIPERO2 + C921O2 = BZBI_AP21 : 3.4641e-13 ; -{3207.} BZBIPERO2 + C98O2 = BZBI_AP22 : 3.4641e-13 ; -{3208.} BZBIPERO2 + C922O2 = BZBI_AP23 : 3.4641e-13 ; -{3209.} BZBIPERO2 + C85O2 = BZBI_AP24 : 3.4641e-13 ; -{3210.} BZBIPERO2 + C89O2 = BZBI_AP25 : 3.4641e-13 ; -{3211.} BZBIPERO2 + C86O2 = BZBI_AP26 : 3.4641e-13 ; -{3212.} BZBIPERO2 + C811O2 = BZBI_AP27 : 3.4641e-13 ; -{3213.} BZBIPERO2 + C810O2 = BZBI_AP28 : 3.4641e-13 ; -{3214.} BZBIPERO2 + C812O2 = BZBI_AP29 : 3.4641e-13 ; -{3215.} BZBIPERO2 + C813O2 = BZBI_AP30 : 3.4641e-13 ; -{3216.} BZBIPERO2 + C721CO3 = BZBI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: BZEMUCCO3 -{3217.} BZEMUCCO3 + C10H15O2O2 = BZMUa_APoO3 : 3.4641e-13 ; -{3218.} BZEMUCCO3 + C10H15O4O2 = BZMUa_APoO5 : 3.4641e-13 ; -{3219.} BZEMUCCO3 + C10H15O6O2 = BZMUa_APoO7 : 1.4725e-12 ; -{3220.} BZEMUCCO3 + C10H15O8O2 = BZMUa_APoO9 : 2.1091e-12 ; -{3221.} BZEMUCCO3 + C10H15O10O2 = BZMUa_APoO11 : 2.4495e-12 ; -{3222.} BZEMUCCO3 + C10H15O12O2 = BZMUa_APoO13 : 2.4495e-12 ; -{3223.} BZEMUCCO3 + C10H15O3O2 = BZMUa_APoO4 : 3.4641e-13 ; -{3224.} BZEMUCCO3 + C10H15O5O2 = BZMUa_APoO6 : 1.014e-12 ; -{3225.} BZEMUCCO3 + C10H15O7O2 = BZMUa_APoO8 : 1.8188e-12 ; -{3226.} BZEMUCCO3 + C10H15O9O2 = BZMUa_APoO10 : 2.3639e-12 ; -{3227.} BZEMUCCO3 + C10H15O11O2 = BZMUa_APoO12 : 2.4495e-12 ; -{3228.} BZEMUCCO3 + C10H17O4O2 = BZMUa_APhO5 : 3.4641e-13 ; -{3229.} BZEMUCCO3 + C10H17O6O2 = BZMUa_APhO7 : 1.4725e-12 ; -{3230.} BZEMUCCO3 + C10H17O8O2 = BZMUa_APhO9 : 2.1091e-12 ; -{3231.} BZEMUCCO3 + C10H17O3O2 = BZMUa_APhO4 : 3.4641e-13 ; -{3232.} BZEMUCCO3 + C10H17O5O2 = BZMUa_APhO6 : 1.014e-12 ; -{3233.} BZEMUCCO3 + C10H17O7O2 = BZMUa_APhO8 : 1.8188e-12 ; -{3234.} BZEMUCCO3 + APINAO2 = BZMUa_AP01 : 3.4641e-13 ; -{3235.} BZEMUCCO3 + APINBO2 = BZMUa_AP02 : 3.4641e-13 ; -{3236.} BZEMUCCO3 + APINCO2 = BZMUa_AP03 : 3.4641e-13 ; -{3237.} BZEMUCCO3 + C107O2 = BZMUa_AP04 : 3.4641e-13 ; -{3238.} BZEMUCCO3 + C109O2 = BZMUa_AP05 : 3.4641e-13 ; -{3239.} BZEMUCCO3 + C106O2 = BZMUa_AP06 : 3.4641e-13 ; -{3240.} BZEMUCCO3 + C920CO3 = BZMUa_AP07 : 3.4641e-13 ; -{3241.} BZEMUCCO3 + C108O2 = BZMUa_AP08 : 3.4641e-13 ; -{3242.} BZEMUCCO3 + PINALO2 = BZMUa_AP09 : 3.4641e-13 ; -{3243.} BZEMUCCO3 + C96CO3 = BZMUa_AP10 : 3.4641e-13 ; -{3244.} BZEMUCCO3 + NAPINAO2 = BZMUa_AP11N : 3.4641e-13 ; -{3245.} BZEMUCCO3 + NAPINBO2 = BZMUa_AP12N : 3.4641e-13 ; -{3246.} BZEMUCCO3 + NC102O2 = BZMUa_AP13N : 1.4725e-12 ; -{3247.} BZEMUCCO3 + NC101O2 = BZMUa_AP14N : 1.014e-12 ; -{3248.} BZEMUCCO3 + C96O2 = BZMUa_AP15 : 3.4641e-13 ; -{3249.} BZEMUCCO3 + C89CO3 = BZMUa_AP16 : 3.4641e-13 ; -{3250.} BZEMUCCO3 + C920O2 = BZMUa_AP17 : 3.4641e-13 ; -{3251.} BZEMUCCO3 + C97O2 = BZMUa_AP18 : 3.4641e-13 ; -{3252.} BZEMUCCO3 + C85CO3 = BZMUa_AP19 : 3.4641e-13 ; -{3253.} BZEMUCCO3 + C811CO3 = BZMUa_AP20 : 3.4641e-13 ; -{3254.} BZEMUCCO3 + C921O2 = BZMUa_AP21 : 3.4641e-13 ; -{3255.} BZEMUCCO3 + C98O2 = BZMUa_AP22 : 3.4641e-13 ; -{3256.} BZEMUCCO3 + C922O2 = BZMUa_AP23 : 3.4641e-13 ; -{3257.} BZEMUCCO3 + C85O2 = BZMUa_AP24 : 3.4641e-13 ; -{3258.} BZEMUCCO3 + C89O2 = BZMUa_AP25 : 3.4641e-13 ; -{3259.} BZEMUCCO3 + C86O2 = BZMUa_AP26 : 3.4641e-13 ; -{3260.} BZEMUCCO3 + C811O2 = BZMUa_AP27 : 3.4641e-13 ; -{3261.} BZEMUCCO3 + C810O2 = BZMUa_AP28 : 3.4641e-13 ; -{3262.} BZEMUCCO3 + C812O2 = BZMUa_AP29 : 3.4641e-13 ; -{3263.} BZEMUCCO3 + C813O2 = BZMUa_AP30 : 3.4641e-13 ; -{3264.} BZEMUCCO3 + C721CO3 = BZMUa_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: BZEMUCO2 -{3265.} BZEMUCO2 + C10H15O2O2 = BZMUb_APoO3 : 2.3743e-12 ; -{3266.} BZEMUCO2 + C10H15O4O2 = BZMUb_APoO5 : 2.3743e-12 ; -{3267.} BZEMUCO2 + C10H15O6O2 = BZMUb_APoO7 : 1.0092e-11 ; -{3268.} BZEMUCO2 + C10H15O8O2 = BZMUb_APoO9 : 1.4456e-11 ; -{3269.} BZEMUCO2 + C10H15O10O2 = BZMUb_APoO11 : 1.6789e-11 ; -{3270.} BZEMUCO2 + C10H15O12O2 = BZMUb_APoO13 : 1.6789e-11 ; -{3271.} BZEMUCO2 + C10H15O3O2 = BZMUb_APoO4 : 2.3743e-12 ; -{3272.} BZEMUCO2 + C10H15O5O2 = BZMUb_APoO6 : 6.9499e-12 ; -{3273.} BZEMUCO2 + C10H15O7O2 = BZMUb_APoO8 : 1.2466e-11 ; -{3274.} BZEMUCO2 + C10H15O9O2 = BZMUb_APoO10 : 1.6202e-11 ; -{3275.} BZEMUCO2 + C10H15O11O2 = BZMUb_APoO12 : 1.6789e-11 ; -{3276.} BZEMUCO2 + C10H17O4O2 = BZMUb_APhO5 : 2.3743e-12 ; -{3277.} BZEMUCO2 + C10H17O6O2 = BZMUb_APhO7 : 1.0092e-11 ; -{3278.} BZEMUCO2 + C10H17O8O2 = BZMUb_APhO9 : 1.4456e-11 ; -{3279.} BZEMUCO2 + C10H17O3O2 = BZMUb_APhO4 : 2.3743e-12 ; -{3280.} BZEMUCO2 + C10H17O5O2 = BZMUb_APhO6 : 6.9499e-12 ; -{3281.} BZEMUCO2 + C10H17O7O2 = BZMUb_APhO8 : 1.2466e-11 ; -{3282.} BZEMUCO2 + APINAO2 = BZMUb_AP01 : 2.3743e-12 ; -{3283.} BZEMUCO2 + APINBO2 = BZMUb_AP02 : 2.3743e-12 ; -{3284.} BZEMUCO2 + APINCO2 = BZMUb_AP03 : 2.3743e-12 ; -{3285.} BZEMUCO2 + C107O2 = BZMUb_AP04 : 2.3743e-12 ; -{3286.} BZEMUCO2 + C109O2 = BZMUb_AP05 : 2.3743e-12 ; -{3287.} BZEMUCO2 + C106O2 = BZMUb_AP06 : 2.3743e-12 ; -{3288.} BZEMUCO2 + C920CO3 = BZMUb_AP07 : 2.3743e-12 ; -{3289.} BZEMUCO2 + C108O2 = BZMUb_AP08 : 2.3743e-12 ; -{3290.} BZEMUCO2 + PINALO2 = BZMUb_AP09 : 2.3743e-12 ; -{3291.} BZEMUCO2 + C96CO3 = BZMUb_AP10 : 2.3743e-12 ; -{3292.} BZEMUCO2 + NAPINAO2 = BZMUb_AP11N : 2.3743e-12 ; -{3293.} BZEMUCO2 + NAPINBO2 = BZMUb_AP12N : 2.3743e-12 ; -{3294.} BZEMUCO2 + NC102O2 = BZMUb_AP13N : 1.0092e-11 ; -{3295.} BZEMUCO2 + NC101O2 = BZMUb_AP14N : 6.9499e-12 ; -{3296.} BZEMUCO2 + C96O2 = BZMUb_AP15 : 2.3743e-12 ; -{3297.} BZEMUCO2 + C89CO3 = BZMUb_AP16 : 2.3743e-12 ; -{3298.} BZEMUCO2 + C920O2 = BZMUb_AP17 : 2.3743e-12 ; -{3299.} BZEMUCO2 + C97O2 = BZMUb_AP18 : 2.3743e-12 ; -{3300.} BZEMUCO2 + C85CO3 = BZMUb_AP19 : 2.3743e-12 ; -{3301.} BZEMUCO2 + C811CO3 = BZMUb_AP20 : 2.3743e-12 ; -{3302.} BZEMUCO2 + C921O2 = BZMUb_AP21 : 2.3743e-12 ; -{3303.} BZEMUCO2 + C98O2 = BZMUb_AP22 : 2.3743e-12 ; -{3304.} BZEMUCO2 + C922O2 = BZMUb_AP23 : 2.3743e-12 ; -{3305.} BZEMUCO2 + C85O2 = BZMUb_AP24 : 2.3743e-12 ; -{3306.} BZEMUCO2 + C89O2 = BZMUb_AP25 : 2.3743e-12 ; -{3307.} BZEMUCO2 + C86O2 = BZMUb_AP26 : 2.3743e-12 ; -{3308.} BZEMUCO2 + C811O2 = BZMUb_AP27 : 2.3743e-12 ; -{3309.} BZEMUCO2 + C810O2 = BZMUb_AP28 : 2.3743e-12 ; -{3310.} BZEMUCO2 + C812O2 = BZMUb_AP29 : 2.3743e-12 ; -{3311.} BZEMUCO2 + C813O2 = BZMUb_AP30 : 2.3743e-12 ; -{3312.} BZEMUCO2 + C721CO3 = BZMUb_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: C5DIALO2 -{3313.} C5DIALO2 + C10H15O2O2 = C5DI_APoO3 : 3.4641e-13 ; -{3314.} C5DIALO2 + C10H15O4O2 = C5DI_APoO5 : 3.4641e-13 ; -{3315.} C5DIALO2 + C10H15O6O2 = C5DI_APoO7 : 1.4725e-12 ; -{3316.} C5DIALO2 + C10H15O8O2 = C5DI_APoO9 : 2.1091e-12 ; -{3317.} C5DIALO2 + C10H15O10O2 = C5DI_APoO11 : 2.4495e-12 ; -{3318.} C5DIALO2 + C10H15O12O2 = C5DI_APoO13 : 2.4495e-12 ; -{3319.} C5DIALO2 + C10H15O3O2 = C5DI_APoO4 : 3.4641e-13 ; -{3320.} C5DIALO2 + C10H15O5O2 = C5DI_APoO6 : 1.014e-12 ; -{3321.} C5DIALO2 + C10H15O7O2 = C5DI_APoO8 : 1.8188e-12 ; -{3322.} C5DIALO2 + C10H15O9O2 = C5DI_APoO10 : 2.3639e-12 ; -{3323.} C5DIALO2 + C10H15O11O2 = C5DI_APoO12 : 2.4495e-12 ; -{3324.} C5DIALO2 + C10H17O4O2 = C5DI_APhO5 : 3.4641e-13 ; -{3325.} C5DIALO2 + C10H17O6O2 = C5DI_APhO7 : 1.4725e-12 ; -{3326.} C5DIALO2 + C10H17O8O2 = C5DI_APhO9 : 2.1091e-12 ; -{3327.} C5DIALO2 + C10H17O3O2 = C5DI_APhO4 : 3.4641e-13 ; -{3328.} C5DIALO2 + C10H17O5O2 = C5DI_APhO6 : 1.014e-12 ; -{3329.} C5DIALO2 + C10H17O7O2 = C5DI_APhO8 : 1.8188e-12 ; -{3330.} C5DIALO2 + APINAO2 = C5DI_AP01 : 3.4641e-13 ; -{3331.} C5DIALO2 + APINBO2 = C5DI_AP02 : 3.4641e-13 ; -{3332.} C5DIALO2 + APINCO2 = C5DI_AP03 : 3.4641e-13 ; -{3333.} C5DIALO2 + C107O2 = C5DI_AP04 : 3.4641e-13 ; -{3334.} C5DIALO2 + C109O2 = C5DI_AP05 : 3.4641e-13 ; -{3335.} C5DIALO2 + C106O2 = C5DI_AP06 : 3.4641e-13 ; -{3336.} C5DIALO2 + C920CO3 = C5DI_AP07 : 3.4641e-13 ; -{3337.} C5DIALO2 + C108O2 = C5DI_AP08 : 3.4641e-13 ; -{3338.} C5DIALO2 + PINALO2 = C5DI_AP09 : 3.4641e-13 ; -{3339.} C5DIALO2 + C96CO3 = C5DI_AP10 : 3.4641e-13 ; -{3340.} C5DIALO2 + NAPINAO2 = C5DI_AP11N : 3.4641e-13 ; -{3341.} C5DIALO2 + NAPINBO2 = C5DI_AP12N : 3.4641e-13 ; -{3342.} C5DIALO2 + NC102O2 = C5DI_AP13N : 1.4725e-12 ; -{3343.} C5DIALO2 + NC101O2 = C5DI_AP14N : 1.014e-12 ; -{3344.} C5DIALO2 + C96O2 = C5DI_AP15 : 3.4641e-13 ; -{3345.} C5DIALO2 + C89CO3 = C5DI_AP16 : 3.4641e-13 ; -{3346.} C5DIALO2 + C920O2 = C5DI_AP17 : 3.4641e-13 ; -{3347.} C5DIALO2 + C97O2 = C5DI_AP18 : 3.4641e-13 ; -{3348.} C5DIALO2 + C85CO3 = C5DI_AP19 : 3.4641e-13 ; -{3349.} C5DIALO2 + C811CO3 = C5DI_AP20 : 3.4641e-13 ; -{3350.} C5DIALO2 + C921O2 = C5DI_AP21 : 3.4641e-13 ; -{3351.} C5DIALO2 + C98O2 = C5DI_AP22 : 3.4641e-13 ; -{3352.} C5DIALO2 + C922O2 = C5DI_AP23 : 3.4641e-13 ; -{3353.} C5DIALO2 + C85O2 = C5DI_AP24 : 3.4641e-13 ; -{3354.} C5DIALO2 + C89O2 = C5DI_AP25 : 3.4641e-13 ; -{3355.} C5DIALO2 + C86O2 = C5DI_AP26 : 3.4641e-13 ; -{3356.} C5DIALO2 + C811O2 = C5DI_AP27 : 3.4641e-13 ; -{3357.} C5DIALO2 + C810O2 = C5DI_AP28 : 3.4641e-13 ; -{3358.} C5DIALO2 + C812O2 = C5DI_AP29 : 3.4641e-13 ; -{3359.} C5DIALO2 + C813O2 = C5DI_AP30 : 3.4641e-13 ; -{3360.} C5DIALO2 + C721CO3 = C5DI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NPHENO2 -{3361.} NPHENO2 + C10H15O2O2 = NPHa_APoO3 : 6.0557e-12 ; -{3362.} NPHENO2 + C10H15O4O2 = NPHa_APoO5 : 6.0557e-12 ; -{3363.} NPHENO2 + C10H15O6O2 = NPHa_APoO7 : 2.5741e-11 ; -{3364.} NPHENO2 + C10H15O8O2 = NPHa_APoO9 : 3.6869e-11 ; -{3365.} NPHENO2 + C10H15O10O2 = NPHa_APoO11 : 4.282e-11 ; -{3366.} NPHENO2 + C10H15O12O2 = NPHa_APoO13 : 4.282e-11 ; -{3367.} NPHENO2 + C10H15O3O2 = NPHa_APoO4 : 6.0557e-12 ; -{3368.} NPHENO2 + C10H15O5O2 = NPHa_APoO6 : 1.7726e-11 ; -{3369.} NPHENO2 + C10H15O7O2 = NPHa_APoO8 : 3.1796e-11 ; -{3370.} NPHENO2 + C10H15O9O2 = NPHa_APoO10 : 4.1325e-11 ; -{3371.} NPHENO2 + C10H15O11O2 = NPHa_APoO12 : 4.282e-11 ; -{3372.} NPHENO2 + C10H17O4O2 = NPHa_APhO5 : 6.0557e-12 ; -{3373.} NPHENO2 + C10H17O6O2 = NPHa_APhO7 : 2.5741e-11 ; -{3374.} NPHENO2 + C10H17O8O2 = NPHa_APhO9 : 3.6869e-11 ; -{3375.} NPHENO2 + C10H17O3O2 = NPHa_APhO4 : 6.0557e-12 ; -{3376.} NPHENO2 + C10H17O5O2 = NPHa_APhO6 : 1.7726e-11 ; -{3377.} NPHENO2 + C10H17O7O2 = NPHa_APhO8 : 3.1796e-11 ; -{3378.} NPHENO2 + APINAO2 = NPHa_AP01 : 6.0557e-12 ; -{3379.} NPHENO2 + APINBO2 = NPHa_AP02 : 6.0557e-12 ; -{3380.} NPHENO2 + APINCO2 = NPHa_AP03 : 6.0557e-12 ; -{3381.} NPHENO2 + C107O2 = NPHa_AP04 : 6.0557e-12 ; -{3382.} NPHENO2 + C109O2 = NPHa_AP05 : 6.0557e-12 ; -{3383.} NPHENO2 + C106O2 = NPHa_AP06 : 6.0557e-12 ; -{3384.} NPHENO2 + C920CO3 = NPHa_AP07 : 6.0557e-12 ; -{3385.} NPHENO2 + C108O2 = NPHa_AP08 : 6.0557e-12 ; -{3386.} NPHENO2 + PINALO2 = NPHa_AP09 : 6.0557e-12 ; -{3387.} NPHENO2 + C96CO3 = NPHa_AP10 : 6.0557e-12 ; -{3388.} NPHENO2 + NAPINAO2 = NPHa_AP11N : 6.0557e-12 ; -{3389.} NPHENO2 + NAPINBO2 = NPHa_AP12N : 6.0557e-12 ; -{3390.} NPHENO2 + NC102O2 = NPHa_AP13N : 2.5741e-11 ; -{3391.} NPHENO2 + NC101O2 = NPHa_AP14N : 1.7726e-11 ; -{3392.} NPHENO2 + C96O2 = NPHa_AP15 : 6.0557e-12 ; -{3393.} NPHENO2 + C89CO3 = NPHa_AP16 : 6.0557e-12 ; -{3394.} NPHENO2 + C920O2 = NPHa_AP17 : 6.0557e-12 ; -{3395.} NPHENO2 + C97O2 = NPHa_AP18 : 6.0557e-12 ; -{3396.} NPHENO2 + C85CO3 = NPHa_AP19 : 6.0557e-12 ; -{3397.} NPHENO2 + C811CO3 = NPHa_AP20 : 6.0557e-12 ; -{3398.} NPHENO2 + C921O2 = NPHa_AP21 : 6.0557e-12 ; -{3399.} NPHENO2 + C98O2 = NPHa_AP22 : 6.0557e-12 ; -{3400.} NPHENO2 + C922O2 = NPHa_AP23 : 6.0557e-12 ; -{3401.} NPHENO2 + C85O2 = NPHa_AP24 : 6.0557e-12 ; -{3402.} NPHENO2 + C89O2 = NPHa_AP25 : 6.0557e-12 ; -{3403.} NPHENO2 + C86O2 = NPHa_AP26 : 6.0557e-12 ; -{3404.} NPHENO2 + C811O2 = NPHa_AP27 : 6.0557e-12 ; -{3405.} NPHENO2 + C810O2 = NPHa_AP28 : 6.0557e-12 ; -{3406.} NPHENO2 + C812O2 = NPHa_AP29 : 6.0557e-12 ; -{3407.} NPHENO2 + C813O2 = NPHa_AP30 : 6.0557e-12 ; -{3408.} NPHENO2 + C721CO3 = NPHa_AP31 : 6.0557e-12 ; -# inter-VOC ROOR formation: PHENO2 -{3409.} PHENO2 + C10H15O2O2 = PHEN_APoO3 : 2.3743e-12 ; -{3410.} PHENO2 + C10H15O4O2 = PHEN_APoO5 : 2.3743e-12 ; -{3411.} PHENO2 + C10H15O6O2 = PHEN_APoO7 : 1.0092e-11 ; -{3412.} PHENO2 + C10H15O8O2 = PHEN_APoO9 : 1.4456e-11 ; -{3413.} PHENO2 + C10H15O10O2 = PHEN_APoO11 : 1.6789e-11 ; -{3414.} PHENO2 + C10H15O12O2 = PHEN_APoO13 : 1.6789e-11 ; -{3415.} PHENO2 + C10H15O3O2 = PHEN_APoO4 : 2.3743e-12 ; -{3416.} PHENO2 + C10H15O5O2 = PHEN_APoO6 : 6.9499e-12 ; -{3417.} PHENO2 + C10H15O7O2 = PHEN_APoO8 : 1.2466e-11 ; -{3418.} PHENO2 + C10H15O9O2 = PHEN_APoO10 : 1.6202e-11 ; -{3419.} PHENO2 + C10H15O11O2 = PHEN_APoO12 : 1.6789e-11 ; -{3420.} PHENO2 + C10H17O4O2 = PHEN_APhO5 : 2.3743e-12 ; -{3421.} PHENO2 + C10H17O6O2 = PHEN_APhO7 : 1.0092e-11 ; -{3422.} PHENO2 + C10H17O8O2 = PHEN_APhO9 : 1.4456e-11 ; -{3423.} PHENO2 + C10H17O3O2 = PHEN_APhO4 : 2.3743e-12 ; -{3424.} PHENO2 + C10H17O5O2 = PHEN_APhO6 : 6.9499e-12 ; -{3425.} PHENO2 + C10H17O7O2 = PHEN_APhO8 : 1.2466e-11 ; -{3426.} PHENO2 + APINAO2 = PHEN_AP01 : 2.3743e-12 ; -{3427.} PHENO2 + APINBO2 = PHEN_AP02 : 2.3743e-12 ; -{3428.} PHENO2 + APINCO2 = PHEN_AP03 : 2.3743e-12 ; -{3429.} PHENO2 + C107O2 = PHEN_AP04 : 2.3743e-12 ; -{3430.} PHENO2 + C109O2 = PHEN_AP05 : 2.3743e-12 ; -{3431.} PHENO2 + C106O2 = PHEN_AP06 : 2.3743e-12 ; -{3432.} PHENO2 + C920CO3 = PHEN_AP07 : 2.3743e-12 ; -{3433.} PHENO2 + C108O2 = PHEN_AP08 : 2.3743e-12 ; -{3434.} PHENO2 + PINALO2 = PHEN_AP09 : 2.3743e-12 ; -{3435.} PHENO2 + C96CO3 = PHEN_AP10 : 2.3743e-12 ; -{3436.} PHENO2 + NAPINAO2 = PHEN_AP11N : 2.3743e-12 ; -{3437.} PHENO2 + NAPINBO2 = PHEN_AP12N : 2.3743e-12 ; -{3438.} PHENO2 + NC102O2 = PHEN_AP13N : 1.0092e-11 ; -{3439.} PHENO2 + NC101O2 = PHEN_AP14N : 6.9499e-12 ; -{3440.} PHENO2 + C96O2 = PHEN_AP15 : 2.3743e-12 ; -{3441.} PHENO2 + C89CO3 = PHEN_AP16 : 2.3743e-12 ; -{3442.} PHENO2 + C920O2 = PHEN_AP17 : 2.3743e-12 ; -{3443.} PHENO2 + C97O2 = PHEN_AP18 : 2.3743e-12 ; -{3444.} PHENO2 + C85CO3 = PHEN_AP19 : 2.3743e-12 ; -{3445.} PHENO2 + C811CO3 = PHEN_AP20 : 2.3743e-12 ; -{3446.} PHENO2 + C921O2 = PHEN_AP21 : 2.3743e-12 ; -{3447.} PHENO2 + C98O2 = PHEN_AP22 : 2.3743e-12 ; -{3448.} PHENO2 + C922O2 = PHEN_AP23 : 2.3743e-12 ; -{3449.} PHENO2 + C85O2 = PHEN_AP24 : 2.3743e-12 ; -{3450.} PHENO2 + C89O2 = PHEN_AP25 : 2.3743e-12 ; -{3451.} PHENO2 + C86O2 = PHEN_AP26 : 2.3743e-12 ; -{3452.} PHENO2 + C811O2 = PHEN_AP27 : 2.3743e-12 ; -{3453.} PHENO2 + C810O2 = PHEN_AP28 : 2.3743e-12 ; -{3454.} PHENO2 + C812O2 = PHEN_AP29 : 2.3743e-12 ; -{3455.} PHENO2 + C813O2 = PHEN_AP30 : 2.3743e-12 ; -{3456.} PHENO2 + C721CO3 = PHEN_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: MALDIALCO3 -{3457.} MALDIALCO3 + C10H15O2O2 = MALa_APoO3 : 3.4641e-13 ; -{3458.} MALDIALCO3 + C10H15O4O2 = MALa_APoO5 : 3.4641e-13 ; -{3459.} MALDIALCO3 + C10H15O6O2 = MALa_APoO7 : 1.4725e-12 ; -{3460.} MALDIALCO3 + C10H15O8O2 = MALa_APoO9 : 2.1091e-12 ; -{3461.} MALDIALCO3 + C10H15O10O2 = MALa_APoO11 : 2.4495e-12 ; -{3462.} MALDIALCO3 + C10H15O12O2 = MALa_APoO13 : 2.4495e-12 ; -{3463.} MALDIALCO3 + C10H15O3O2 = MALa_APoO4 : 3.4641e-13 ; -{3464.} MALDIALCO3 + C10H15O5O2 = MALa_APoO6 : 1.014e-12 ; -{3465.} MALDIALCO3 + C10H15O7O2 = MALa_APoO8 : 1.8188e-12 ; -{3466.} MALDIALCO3 + C10H15O9O2 = MALa_APoO10 : 2.3639e-12 ; -{3467.} MALDIALCO3 + C10H15O11O2 = MALa_APoO12 : 2.4495e-12 ; -{3468.} MALDIALCO3 + C10H17O4O2 = MALa_APhO5 : 3.4641e-13 ; -{3469.} MALDIALCO3 + C10H17O6O2 = MALa_APhO7 : 1.4725e-12 ; -{3470.} MALDIALCO3 + C10H17O8O2 = MALa_APhO9 : 2.1091e-12 ; -{3471.} MALDIALCO3 + C10H17O3O2 = MALa_APhO4 : 3.4641e-13 ; -{3472.} MALDIALCO3 + C10H17O5O2 = MALa_APhO6 : 1.014e-12 ; -{3473.} MALDIALCO3 + C10H17O7O2 = MALa_APhO8 : 1.8188e-12 ; -{3474.} MALDIALCO3 + APINAO2 = MALa_AP01 : 3.4641e-13 ; -{3475.} MALDIALCO3 + APINBO2 = MALa_AP02 : 3.4641e-13 ; -{3476.} MALDIALCO3 + APINCO2 = MALa_AP03 : 3.4641e-13 ; -{3477.} MALDIALCO3 + C107O2 = MALa_AP04 : 3.4641e-13 ; -{3478.} MALDIALCO3 + C109O2 = MALa_AP05 : 3.4641e-13 ; -{3479.} MALDIALCO3 + C106O2 = MALa_AP06 : 3.4641e-13 ; -{3480.} MALDIALCO3 + C920CO3 = MALa_AP07 : 3.4641e-13 ; -{3481.} MALDIALCO3 + C108O2 = MALa_AP08 : 3.4641e-13 ; -{3482.} MALDIALCO3 + PINALO2 = MALa_AP09 : 3.4641e-13 ; -{3483.} MALDIALCO3 + C96CO3 = MALa_AP10 : 3.4641e-13 ; -{3484.} MALDIALCO3 + NAPINAO2 = MALa_AP11N : 3.4641e-13 ; -{3485.} MALDIALCO3 + NAPINBO2 = MALa_AP12N : 3.4641e-13 ; -{3486.} MALDIALCO3 + NC102O2 = MALa_AP13N : 1.4725e-12 ; -{3487.} MALDIALCO3 + NC101O2 = MALa_AP14N : 1.014e-12 ; -{3488.} MALDIALCO3 + C96O2 = MALa_AP15 : 3.4641e-13 ; -{3489.} MALDIALCO3 + C89CO3 = MALa_AP16 : 3.4641e-13 ; -{3490.} MALDIALCO3 + C920O2 = MALa_AP17 : 3.4641e-13 ; -{3491.} MALDIALCO3 + C97O2 = MALa_AP18 : 3.4641e-13 ; -{3492.} MALDIALCO3 + C85CO3 = MALa_AP19 : 3.4641e-13 ; -{3493.} MALDIALCO3 + C811CO3 = MALa_AP20 : 3.4641e-13 ; -{3494.} MALDIALCO3 + C921O2 = MALa_AP21 : 3.4641e-13 ; -{3495.} MALDIALCO3 + C98O2 = MALa_AP22 : 3.4641e-13 ; -{3496.} MALDIALCO3 + C922O2 = MALa_AP23 : 3.4641e-13 ; -{3497.} MALDIALCO3 + C85O2 = MALa_AP24 : 3.4641e-13 ; -{3498.} MALDIALCO3 + C89O2 = MALa_AP25 : 3.4641e-13 ; -{3499.} MALDIALCO3 + C86O2 = MALa_AP26 : 3.4641e-13 ; -{3500.} MALDIALCO3 + C811O2 = MALa_AP27 : 3.4641e-13 ; -{3501.} MALDIALCO3 + C810O2 = MALa_AP28 : 3.4641e-13 ; -{3502.} MALDIALCO3 + C812O2 = MALa_AP29 : 3.4641e-13 ; -{3503.} MALDIALCO3 + C813O2 = MALa_AP30 : 3.4641e-13 ; -{3504.} MALDIALCO3 + C721CO3 = MALa_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: EPXDLCO3 -{3505.} EPXDLCO3 + C10H15O2O2 = EPX_APoO3 : 3.4641e-13 ; -{3506.} EPXDLCO3 + C10H15O4O2 = EPX_APoO5 : 3.4641e-13 ; -{3507.} EPXDLCO3 + C10H15O6O2 = EPX_APoO7 : 1.4725e-12 ; -{3508.} EPXDLCO3 + C10H15O8O2 = EPX_APoO9 : 2.1091e-12 ; -{3509.} EPXDLCO3 + C10H15O10O2 = EPX_APoO11 : 2.4495e-12 ; -{3510.} EPXDLCO3 + C10H15O12O2 = EPX_APoO13 : 2.4495e-12 ; -{3511.} EPXDLCO3 + C10H15O3O2 = EPX_APoO4 : 3.4641e-13 ; -{3512.} EPXDLCO3 + C10H15O5O2 = EPX_APoO6 : 1.014e-12 ; -{3513.} EPXDLCO3 + C10H15O7O2 = EPX_APoO8 : 1.8188e-12 ; -{3514.} EPXDLCO3 + C10H15O9O2 = EPX_APoO10 : 2.3639e-12 ; -{3515.} EPXDLCO3 + C10H15O11O2 = EPX_APoO12 : 2.4495e-12 ; -{3516.} EPXDLCO3 + C10H17O4O2 = EPX_APhO5 : 3.4641e-13 ; -{3517.} EPXDLCO3 + C10H17O6O2 = EPX_APhO7 : 1.4725e-12 ; -{3518.} EPXDLCO3 + C10H17O8O2 = EPX_APhO9 : 2.1091e-12 ; -{3519.} EPXDLCO3 + C10H17O3O2 = EPX_APhO4 : 3.4641e-13 ; -{3520.} EPXDLCO3 + C10H17O5O2 = EPX_APhO6 : 1.014e-12 ; -{3521.} EPXDLCO3 + C10H17O7O2 = EPX_APhO8 : 1.8188e-12 ; -{3522.} EPXDLCO3 + APINAO2 = EPX_AP01 : 3.4641e-13 ; -{3523.} EPXDLCO3 + APINBO2 = EPX_AP02 : 3.4641e-13 ; -{3524.} EPXDLCO3 + APINCO2 = EPX_AP03 : 3.4641e-13 ; -{3525.} EPXDLCO3 + C107O2 = EPX_AP04 : 3.4641e-13 ; -{3526.} EPXDLCO3 + C109O2 = EPX_AP05 : 3.4641e-13 ; -{3527.} EPXDLCO3 + C106O2 = EPX_AP06 : 3.4641e-13 ; -{3528.} EPXDLCO3 + C920CO3 = EPX_AP07 : 3.4641e-13 ; -{3529.} EPXDLCO3 + C108O2 = EPX_AP08 : 3.4641e-13 ; -{3530.} EPXDLCO3 + PINALO2 = EPX_AP09 : 3.4641e-13 ; -{3531.} EPXDLCO3 + C96CO3 = EPX_AP10 : 3.4641e-13 ; -{3532.} EPXDLCO3 + NAPINAO2 = EPX_AP11N : 3.4641e-13 ; -{3533.} EPXDLCO3 + NAPINBO2 = EPX_AP12N : 3.4641e-13 ; -{3534.} EPXDLCO3 + NC102O2 = EPX_AP13N : 1.4725e-12 ; -{3535.} EPXDLCO3 + NC101O2 = EPX_AP14N : 1.014e-12 ; -{3536.} EPXDLCO3 + C96O2 = EPX_AP15 : 3.4641e-13 ; -{3537.} EPXDLCO3 + C89CO3 = EPX_AP16 : 3.4641e-13 ; -{3538.} EPXDLCO3 + C920O2 = EPX_AP17 : 3.4641e-13 ; -{3539.} EPXDLCO3 + C97O2 = EPX_AP18 : 3.4641e-13 ; -{3540.} EPXDLCO3 + C85CO3 = EPX_AP19 : 3.4641e-13 ; -{3541.} EPXDLCO3 + C811CO3 = EPX_AP20 : 3.4641e-13 ; -{3542.} EPXDLCO3 + C921O2 = EPX_AP21 : 3.4641e-13 ; -{3543.} EPXDLCO3 + C98O2 = EPX_AP22 : 3.4641e-13 ; -{3544.} EPXDLCO3 + C922O2 = EPX_AP23 : 3.4641e-13 ; -{3545.} EPXDLCO3 + C85O2 = EPX_AP24 : 3.4641e-13 ; -{3546.} EPXDLCO3 + C89O2 = EPX_AP25 : 3.4641e-13 ; -{3547.} EPXDLCO3 + C86O2 = EPX_AP26 : 3.4641e-13 ; -{3548.} EPXDLCO3 + C811O2 = EPX_AP27 : 3.4641e-13 ; -{3549.} EPXDLCO3 + C810O2 = EPX_AP28 : 3.4641e-13 ; -{3550.} EPXDLCO3 + C812O2 = EPX_AP29 : 3.4641e-13 ; -{3551.} EPXDLCO3 + C813O2 = EPX_AP30 : 3.4641e-13 ; -{3552.} EPXDLCO3 + C721CO3 = EPX_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C3DIALO2 -{3553.} C3DIALO2 + C10H15O2O2 = C3DI_APoO3 : 3.4641e-13 ; -{3554.} C3DIALO2 + C10H15O4O2 = C3DI_APoO5 : 3.4641e-13 ; -{3555.} C3DIALO2 + C10H15O6O2 = C3DI_APoO7 : 1.4725e-12 ; -{3556.} C3DIALO2 + C10H15O8O2 = C3DI_APoO9 : 2.1091e-12 ; -{3557.} C3DIALO2 + C10H15O10O2 = C3DI_APoO11 : 2.4495e-12 ; -{3558.} C3DIALO2 + C10H15O12O2 = C3DI_APoO13 : 2.4495e-12 ; -{3559.} C3DIALO2 + C10H15O3O2 = C3DI_APoO4 : 3.4641e-13 ; -{3560.} C3DIALO2 + C10H15O5O2 = C3DI_APoO6 : 1.014e-12 ; -{3561.} C3DIALO2 + C10H15O7O2 = C3DI_APoO8 : 1.8188e-12 ; -{3562.} C3DIALO2 + C10H15O9O2 = C3DI_APoO10 : 2.3639e-12 ; -{3563.} C3DIALO2 + C10H15O11O2 = C3DI_APoO12 : 2.4495e-12 ; -{3564.} C3DIALO2 + C10H17O4O2 = C3DI_APhO5 : 3.4641e-13 ; -{3565.} C3DIALO2 + C10H17O6O2 = C3DI_APhO7 : 1.4725e-12 ; -{3566.} C3DIALO2 + C10H17O8O2 = C3DI_APhO9 : 2.1091e-12 ; -{3567.} C3DIALO2 + C10H17O3O2 = C3DI_APhO4 : 3.4641e-13 ; -{3568.} C3DIALO2 + C10H17O5O2 = C3DI_APhO6 : 1.014e-12 ; -{3569.} C3DIALO2 + C10H17O7O2 = C3DI_APhO8 : 1.8188e-12 ; -{3570.} C3DIALO2 + APINAO2 = C3DI_AP01 : 3.4641e-13 ; -{3571.} C3DIALO2 + APINBO2 = C3DI_AP02 : 3.4641e-13 ; -{3572.} C3DIALO2 + APINCO2 = C3DI_AP03 : 3.4641e-13 ; -{3573.} C3DIALO2 + C107O2 = C3DI_AP04 : 3.4641e-13 ; -{3574.} C3DIALO2 + C109O2 = C3DI_AP05 : 3.4641e-13 ; -{3575.} C3DIALO2 + C106O2 = C3DI_AP06 : 3.4641e-13 ; -{3576.} C3DIALO2 + C920CO3 = C3DI_AP07 : 3.4641e-13 ; -{3577.} C3DIALO2 + C108O2 = C3DI_AP08 : 3.4641e-13 ; -{3578.} C3DIALO2 + PINALO2 = C3DI_AP09 : 3.4641e-13 ; -{3579.} C3DIALO2 + C96CO3 = C3DI_AP10 : 3.4641e-13 ; -{3580.} C3DIALO2 + NAPINAO2 = C3DI_AP11N : 3.4641e-13 ; -{3581.} C3DIALO2 + NAPINBO2 = C3DI_AP12N : 3.4641e-13 ; -{3582.} C3DIALO2 + NC102O2 = C3DI_AP13N : 1.4725e-12 ; -{3583.} C3DIALO2 + NC101O2 = C3DI_AP14N : 1.014e-12 ; -{3584.} C3DIALO2 + C96O2 = C3DI_AP15 : 3.4641e-13 ; -{3585.} C3DIALO2 + C89CO3 = C3DI_AP16 : 3.4641e-13 ; -{3586.} C3DIALO2 + C920O2 = C3DI_AP17 : 3.4641e-13 ; -{3587.} C3DIALO2 + C97O2 = C3DI_AP18 : 3.4641e-13 ; -{3588.} C3DIALO2 + C85CO3 = C3DI_AP19 : 3.4641e-13 ; -{3589.} C3DIALO2 + C811CO3 = C3DI_AP20 : 3.4641e-13 ; -{3590.} C3DIALO2 + C921O2 = C3DI_AP21 : 3.4641e-13 ; -{3591.} C3DIALO2 + C98O2 = C3DI_AP22 : 3.4641e-13 ; -{3592.} C3DIALO2 + C922O2 = C3DI_AP23 : 3.4641e-13 ; -{3593.} C3DIALO2 + C85O2 = C3DI_AP24 : 3.4641e-13 ; -{3594.} C3DIALO2 + C89O2 = C3DI_AP25 : 3.4641e-13 ; -{3595.} C3DIALO2 + C86O2 = C3DI_AP26 : 3.4641e-13 ; -{3596.} C3DIALO2 + C811O2 = C3DI_AP27 : 3.4641e-13 ; -{3597.} C3DIALO2 + C810O2 = C3DI_AP28 : 3.4641e-13 ; -{3598.} C3DIALO2 + C812O2 = C3DI_AP29 : 3.4641e-13 ; -{3599.} C3DIALO2 + C813O2 = C3DI_AP30 : 3.4641e-13 ; -{3600.} C3DIALO2 + C721CO3 = C3DI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: MALDIALO2 -{3601.} MALDIALO2 + C10H15O2O2 = MALb_APoO3 : 3.4641e-13 ; -{3602.} MALDIALO2 + C10H15O4O2 = MALb_APoO5 : 3.4641e-13 ; -{3603.} MALDIALO2 + C10H15O6O2 = MALb_APoO7 : 1.4725e-12 ; -{3604.} MALDIALO2 + C10H15O8O2 = MALb_APoO9 : 2.1091e-12 ; -{3605.} MALDIALO2 + C10H15O10O2 = MALb_APoO11 : 2.4495e-12 ; -{3606.} MALDIALO2 + C10H15O12O2 = MALb_APoO13 : 2.4495e-12 ; -{3607.} MALDIALO2 + C10H15O3O2 = MALb_APoO4 : 3.4641e-13 ; -{3608.} MALDIALO2 + C10H15O5O2 = MALb_APoO6 : 1.014e-12 ; -{3609.} MALDIALO2 + C10H15O7O2 = MALb_APoO8 : 1.8188e-12 ; -{3610.} MALDIALO2 + C10H15O9O2 = MALb_APoO10 : 2.3639e-12 ; -{3611.} MALDIALO2 + C10H15O11O2 = MALb_APoO12 : 2.4495e-12 ; -{3612.} MALDIALO2 + C10H17O4O2 = MALb_APhO5 : 3.4641e-13 ; -{3613.} MALDIALO2 + C10H17O6O2 = MALb_APhO7 : 1.4725e-12 ; -{3614.} MALDIALO2 + C10H17O8O2 = MALb_APhO9 : 2.1091e-12 ; -{3615.} MALDIALO2 + C10H17O3O2 = MALb_APhO4 : 3.4641e-13 ; -{3616.} MALDIALO2 + C10H17O5O2 = MALb_APhO6 : 1.014e-12 ; -{3617.} MALDIALO2 + C10H17O7O2 = MALb_APhO8 : 1.8188e-12 ; -{3618.} MALDIALO2 + APINAO2 = MALb_AP01 : 3.4641e-13 ; -{3619.} MALDIALO2 + APINBO2 = MALb_AP02 : 3.4641e-13 ; -{3620.} MALDIALO2 + APINCO2 = MALb_AP03 : 3.4641e-13 ; -{3621.} MALDIALO2 + C107O2 = MALb_AP04 : 3.4641e-13 ; -{3622.} MALDIALO2 + C109O2 = MALb_AP05 : 3.4641e-13 ; -{3623.} MALDIALO2 + C106O2 = MALb_AP06 : 3.4641e-13 ; -{3624.} MALDIALO2 + C920CO3 = MALb_AP07 : 3.4641e-13 ; -{3625.} MALDIALO2 + C108O2 = MALb_AP08 : 3.4641e-13 ; -{3626.} MALDIALO2 + PINALO2 = MALb_AP09 : 3.4641e-13 ; -{3627.} MALDIALO2 + C96CO3 = MALb_AP10 : 3.4641e-13 ; -{3628.} MALDIALO2 + NAPINAO2 = MALb_AP11N : 3.4641e-13 ; -{3629.} MALDIALO2 + NAPINBO2 = MALb_AP12N : 3.4641e-13 ; -{3630.} MALDIALO2 + NC102O2 = MALb_AP13N : 1.4725e-12 ; -{3631.} MALDIALO2 + NC101O2 = MALb_AP14N : 1.014e-12 ; -{3632.} MALDIALO2 + C96O2 = MALb_AP15 : 3.4641e-13 ; -{3633.} MALDIALO2 + C89CO3 = MALb_AP16 : 3.4641e-13 ; -{3634.} MALDIALO2 + C920O2 = MALb_AP17 : 3.4641e-13 ; -{3635.} MALDIALO2 + C97O2 = MALb_AP18 : 3.4641e-13 ; -{3636.} MALDIALO2 + C85CO3 = MALb_AP19 : 3.4641e-13 ; -{3637.} MALDIALO2 + C811CO3 = MALb_AP20 : 3.4641e-13 ; -{3638.} MALDIALO2 + C921O2 = MALb_AP21 : 3.4641e-13 ; -{3639.} MALDIALO2 + C98O2 = MALb_AP22 : 3.4641e-13 ; -{3640.} MALDIALO2 + C922O2 = MALb_AP23 : 3.4641e-13 ; -{3641.} MALDIALO2 + C85O2 = MALb_AP24 : 3.4641e-13 ; -{3642.} MALDIALO2 + C89O2 = MALb_AP25 : 3.4641e-13 ; -{3643.} MALDIALO2 + C86O2 = MALb_AP26 : 3.4641e-13 ; -{3644.} MALDIALO2 + C811O2 = MALb_AP27 : 3.4641e-13 ; -{3645.} MALDIALO2 + C810O2 = MALb_AP28 : 3.4641e-13 ; -{3646.} MALDIALO2 + C812O2 = MALb_AP29 : 3.4641e-13 ; -{3647.} MALDIALO2 + C813O2 = MALb_AP30 : 3.4641e-13 ; -{3648.} MALDIALO2 + C721CO3 = MALb_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C6H5O2 -{3649.} C6H5O2 + C10H15O2O2 = C6a_APoO3 : 3.4641e-13 ; -{3650.} C6H5O2 + C10H15O4O2 = C6a_APoO5 : 3.4641e-13 ; -{3651.} C6H5O2 + C10H15O6O2 = C6a_APoO7 : 1.4725e-12 ; -{3652.} C6H5O2 + C10H15O8O2 = C6a_APoO9 : 2.1091e-12 ; -{3653.} C6H5O2 + C10H15O10O2 = C6a_APoO11 : 2.4495e-12 ; -{3654.} C6H5O2 + C10H15O12O2 = C6a_APoO13 : 2.4495e-12 ; -{3655.} C6H5O2 + C10H15O3O2 = C6a_APoO4 : 3.4641e-13 ; -{3656.} C6H5O2 + C10H15O5O2 = C6a_APoO6 : 1.014e-12 ; -{3657.} C6H5O2 + C10H15O7O2 = C6a_APoO8 : 1.8188e-12 ; -{3658.} C6H5O2 + C10H15O9O2 = C6a_APoO10 : 2.3639e-12 ; -{3659.} C6H5O2 + C10H15O11O2 = C6a_APoO12 : 2.4495e-12 ; -{3660.} C6H5O2 + C10H17O4O2 = C6a_APhO5 : 3.4641e-13 ; -{3661.} C6H5O2 + C10H17O6O2 = C6a_APhO7 : 1.4725e-12 ; -{3662.} C6H5O2 + C10H17O8O2 = C6a_APhO9 : 2.1091e-12 ; -{3663.} C6H5O2 + C10H17O3O2 = C6a_APhO4 : 3.4641e-13 ; -{3664.} C6H5O2 + C10H17O5O2 = C6a_APhO6 : 1.014e-12 ; -{3665.} C6H5O2 + C10H17O7O2 = C6a_APhO8 : 1.8188e-12 ; -{3666.} C6H5O2 + APINAO2 = C6a_AP01 : 3.4641e-13 ; -{3667.} C6H5O2 + APINBO2 = C6a_AP02 : 3.4641e-13 ; -{3668.} C6H5O2 + APINCO2 = C6a_AP03 : 3.4641e-13 ; -{3669.} C6H5O2 + C107O2 = C6a_AP04 : 3.4641e-13 ; -{3670.} C6H5O2 + C109O2 = C6a_AP05 : 3.4641e-13 ; -{3671.} C6H5O2 + C106O2 = C6a_AP06 : 3.4641e-13 ; -{3672.} C6H5O2 + C920CO3 = C6a_AP07 : 3.4641e-13 ; -{3673.} C6H5O2 + C108O2 = C6a_AP08 : 3.4641e-13 ; -{3674.} C6H5O2 + PINALO2 = C6a_AP09 : 3.4641e-13 ; -{3675.} C6H5O2 + C96CO3 = C6a_AP10 : 3.4641e-13 ; -{3676.} C6H5O2 + NAPINAO2 = C6a_AP11N : 3.4641e-13 ; -{3677.} C6H5O2 + NAPINBO2 = C6a_AP12N : 3.4641e-13 ; -{3678.} C6H5O2 + NC102O2 = C6a_AP13N : 1.4725e-12 ; -{3679.} C6H5O2 + NC101O2 = C6a_AP14N : 1.014e-12 ; -{3680.} C6H5O2 + C96O2 = C6a_AP15 : 3.4641e-13 ; -{3681.} C6H5O2 + C89CO3 = C6a_AP16 : 3.4641e-13 ; -{3682.} C6H5O2 + C920O2 = C6a_AP17 : 3.4641e-13 ; -{3683.} C6H5O2 + C97O2 = C6a_AP18 : 3.4641e-13 ; -{3684.} C6H5O2 + C85CO3 = C6a_AP19 : 3.4641e-13 ; -{3685.} C6H5O2 + C811CO3 = C6a_AP20 : 3.4641e-13 ; -{3686.} C6H5O2 + C921O2 = C6a_AP21 : 3.4641e-13 ; -{3687.} C6H5O2 + C98O2 = C6a_AP22 : 3.4641e-13 ; -{3688.} C6H5O2 + C922O2 = C6a_AP23 : 3.4641e-13 ; -{3689.} C6H5O2 + C85O2 = C6a_AP24 : 3.4641e-13 ; -{3690.} C6H5O2 + C89O2 = C6a_AP25 : 3.4641e-13 ; -{3691.} C6H5O2 + C86O2 = C6a_AP26 : 3.4641e-13 ; -{3692.} C6H5O2 + C811O2 = C6a_AP27 : 3.4641e-13 ; -{3693.} C6H5O2 + C810O2 = C6a_AP28 : 3.4641e-13 ; -{3694.} C6H5O2 + C812O2 = C6a_AP29 : 3.4641e-13 ; -{3695.} C6H5O2 + C813O2 = C6a_AP30 : 3.4641e-13 ; -{3696.} C6H5O2 + C721CO3 = C6a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NBZFUO2 -{3697.} NBZFUO2 + C10H15O2O2 = NBZa_APoO3 : 2.776e-12 ; -{3698.} NBZFUO2 + C10H15O4O2 = NBZa_APoO5 : 2.776e-12 ; -{3699.} NBZFUO2 + C10H15O6O2 = NBZa_APoO7 : 1.18e-11 ; -{3700.} NBZFUO2 + C10H15O8O2 = NBZa_APoO9 : 1.6901e-11 ; -{3701.} NBZFUO2 + C10H15O10O2 = NBZa_APoO11 : 1.9629e-11 ; -{3702.} NBZFUO2 + C10H15O12O2 = NBZa_APoO13 : 1.9629e-11 ; -{3703.} NBZFUO2 + C10H15O3O2 = NBZa_APoO4 : 2.776e-12 ; -{3704.} NBZFUO2 + C10H15O5O2 = NBZa_APoO6 : 8.1258e-12 ; -{3705.} NBZFUO2 + C10H15O7O2 = NBZa_APoO8 : 1.4576e-11 ; -{3706.} NBZFUO2 + C10H15O9O2 = NBZa_APoO10 : 1.8944e-11 ; -{3707.} NBZFUO2 + C10H15O11O2 = NBZa_APoO12 : 1.9629e-11 ; -{3708.} NBZFUO2 + C10H17O4O2 = NBZa_APhO5 : 2.776e-12 ; -{3709.} NBZFUO2 + C10H17O6O2 = NBZa_APhO7 : 1.18e-11 ; -{3710.} NBZFUO2 + C10H17O8O2 = NBZa_APhO9 : 1.6901e-11 ; -{3711.} NBZFUO2 + C10H17O3O2 = NBZa_APhO4 : 2.776e-12 ; -{3712.} NBZFUO2 + C10H17O5O2 = NBZa_APhO6 : 8.1258e-12 ; -{3713.} NBZFUO2 + C10H17O7O2 = NBZa_APhO8 : 1.4576e-11 ; -{3714.} NBZFUO2 + APINAO2 = NBZa_AP01 : 2.776e-12 ; -{3715.} NBZFUO2 + APINBO2 = NBZa_AP02 : 2.776e-12 ; -{3716.} NBZFUO2 + APINCO2 = NBZa_AP03 : 2.776e-12 ; -{3717.} NBZFUO2 + C107O2 = NBZa_AP04 : 2.776e-12 ; -{3718.} NBZFUO2 + C109O2 = NBZa_AP05 : 2.776e-12 ; -{3719.} NBZFUO2 + C106O2 = NBZa_AP06 : 2.776e-12 ; -{3720.} NBZFUO2 + C920CO3 = NBZa_AP07 : 2.776e-12 ; -{3721.} NBZFUO2 + C108O2 = NBZa_AP08 : 2.776e-12 ; -{3722.} NBZFUO2 + PINALO2 = NBZa_AP09 : 2.776e-12 ; -{3723.} NBZFUO2 + C96CO3 = NBZa_AP10 : 2.776e-12 ; -{3724.} NBZFUO2 + NAPINAO2 = NBZa_AP11N : 2.776e-12 ; -{3725.} NBZFUO2 + NAPINBO2 = NBZa_AP12N : 2.776e-12 ; -{3726.} NBZFUO2 + NC102O2 = NBZa_AP13N : 1.18e-11 ; -{3727.} NBZFUO2 + NC101O2 = NBZa_AP14N : 8.1258e-12 ; -{3728.} NBZFUO2 + C96O2 = NBZa_AP15 : 2.776e-12 ; -{3729.} NBZFUO2 + C89CO3 = NBZa_AP16 : 2.776e-12 ; -{3730.} NBZFUO2 + C920O2 = NBZa_AP17 : 2.776e-12 ; -{3731.} NBZFUO2 + C97O2 = NBZa_AP18 : 2.776e-12 ; -{3732.} NBZFUO2 + C85CO3 = NBZa_AP19 : 2.776e-12 ; -{3733.} NBZFUO2 + C811CO3 = NBZa_AP20 : 2.776e-12 ; -{3734.} NBZFUO2 + C921O2 = NBZa_AP21 : 2.776e-12 ; -{3735.} NBZFUO2 + C98O2 = NBZa_AP22 : 2.776e-12 ; -{3736.} NBZFUO2 + C922O2 = NBZa_AP23 : 2.776e-12 ; -{3737.} NBZFUO2 + C85O2 = NBZa_AP24 : 2.776e-12 ; -{3738.} NBZFUO2 + C89O2 = NBZa_AP25 : 2.776e-12 ; -{3739.} NBZFUO2 + C86O2 = NBZa_AP26 : 2.776e-12 ; -{3740.} NBZFUO2 + C811O2 = NBZa_AP27 : 2.776e-12 ; -{3741.} NBZFUO2 + C810O2 = NBZa_AP28 : 2.776e-12 ; -{3742.} NBZFUO2 + C812O2 = NBZa_AP29 : 2.776e-12 ; -{3743.} NBZFUO2 + C813O2 = NBZa_AP30 : 2.776e-12 ; -{3744.} NBZFUO2 + C721CO3 = NBZa_AP31 : 2.776e-12 ; -# inter-VOC ROOR formation: BZFUO2 -{3745.} BZFUO2 + C10H15O2O2 = BZFU_APoO3 : 3.4641e-13 ; -{3746.} BZFUO2 + C10H15O4O2 = BZFU_APoO5 : 3.4641e-13 ; -{3747.} BZFUO2 + C10H15O6O2 = BZFU_APoO7 : 1.4725e-12 ; -{3748.} BZFUO2 + C10H15O8O2 = BZFU_APoO9 : 2.1091e-12 ; -{3749.} BZFUO2 + C10H15O10O2 = BZFU_APoO11 : 2.4495e-12 ; -{3750.} BZFUO2 + C10H15O12O2 = BZFU_APoO13 : 2.4495e-12 ; -{3751.} BZFUO2 + C10H15O3O2 = BZFU_APoO4 : 3.4641e-13 ; -{3752.} BZFUO2 + C10H15O5O2 = BZFU_APoO6 : 1.014e-12 ; -{3753.} BZFUO2 + C10H15O7O2 = BZFU_APoO8 : 1.8188e-12 ; -{3754.} BZFUO2 + C10H15O9O2 = BZFU_APoO10 : 2.3639e-12 ; -{3755.} BZFUO2 + C10H15O11O2 = BZFU_APoO12 : 2.4495e-12 ; -{3756.} BZFUO2 + C10H17O4O2 = BZFU_APhO5 : 3.4641e-13 ; -{3757.} BZFUO2 + C10H17O6O2 = BZFU_APhO7 : 1.4725e-12 ; -{3758.} BZFUO2 + C10H17O8O2 = BZFU_APhO9 : 2.1091e-12 ; -{3759.} BZFUO2 + C10H17O3O2 = BZFU_APhO4 : 3.4641e-13 ; -{3760.} BZFUO2 + C10H17O5O2 = BZFU_APhO6 : 1.014e-12 ; -{3761.} BZFUO2 + C10H17O7O2 = BZFU_APhO8 : 1.8188e-12 ; -{3762.} BZFUO2 + APINAO2 = BZFU_AP01 : 3.4641e-13 ; -{3763.} BZFUO2 + APINBO2 = BZFU_AP02 : 3.4641e-13 ; -{3764.} BZFUO2 + APINCO2 = BZFU_AP03 : 3.4641e-13 ; -{3765.} BZFUO2 + C107O2 = BZFU_AP04 : 3.4641e-13 ; -{3766.} BZFUO2 + C109O2 = BZFU_AP05 : 3.4641e-13 ; -{3767.} BZFUO2 + C106O2 = BZFU_AP06 : 3.4641e-13 ; -{3768.} BZFUO2 + C920CO3 = BZFU_AP07 : 3.4641e-13 ; -{3769.} BZFUO2 + C108O2 = BZFU_AP08 : 3.4641e-13 ; -{3770.} BZFUO2 + PINALO2 = BZFU_AP09 : 3.4641e-13 ; -{3771.} BZFUO2 + C96CO3 = BZFU_AP10 : 3.4641e-13 ; -{3772.} BZFUO2 + NAPINAO2 = BZFU_AP11N : 3.4641e-13 ; -{3773.} BZFUO2 + NAPINBO2 = BZFU_AP12N : 3.4641e-13 ; -{3774.} BZFUO2 + NC102O2 = BZFU_AP13N : 1.4725e-12 ; -{3775.} BZFUO2 + NC101O2 = BZFU_AP14N : 1.014e-12 ; -{3776.} BZFUO2 + C96O2 = BZFU_AP15 : 3.4641e-13 ; -{3777.} BZFUO2 + C89CO3 = BZFU_AP16 : 3.4641e-13 ; -{3778.} BZFUO2 + C920O2 = BZFU_AP17 : 3.4641e-13 ; -{3779.} BZFUO2 + C97O2 = BZFU_AP18 : 3.4641e-13 ; -{3780.} BZFUO2 + C85CO3 = BZFU_AP19 : 3.4641e-13 ; -{3781.} BZFUO2 + C811CO3 = BZFU_AP20 : 3.4641e-13 ; -{3782.} BZFUO2 + C921O2 = BZFU_AP21 : 3.4641e-13 ; -{3783.} BZFUO2 + C98O2 = BZFU_AP22 : 3.4641e-13 ; -{3784.} BZFUO2 + C922O2 = BZFU_AP23 : 3.4641e-13 ; -{3785.} BZFUO2 + C85O2 = BZFU_AP24 : 3.4641e-13 ; -{3786.} BZFUO2 + C89O2 = BZFU_AP25 : 3.4641e-13 ; -{3787.} BZFUO2 + C86O2 = BZFU_AP26 : 3.4641e-13 ; -{3788.} BZFUO2 + C811O2 = BZFU_AP27 : 3.4641e-13 ; -{3789.} BZFUO2 + C810O2 = BZFU_AP28 : 3.4641e-13 ; -{3790.} BZFUO2 + C812O2 = BZFU_AP29 : 3.4641e-13 ; -{3791.} BZFUO2 + C813O2 = BZFU_AP30 : 3.4641e-13 ; -{3792.} BZFUO2 + C721CO3 = BZFU_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCOHCO3 -{3793.} HCOCOHCO3 + C10H15O2O2 = C3a_APoO3 : 3.4641e-13 ; -{3794.} HCOCOHCO3 + C10H15O4O2 = C3a_APoO5 : 3.4641e-13 ; -{3795.} HCOCOHCO3 + C10H15O6O2 = C3a_APoO7 : 1.4725e-12 ; -{3796.} HCOCOHCO3 + C10H15O8O2 = C3a_APoO9 : 2.1091e-12 ; -{3797.} HCOCOHCO3 + C10H15O10O2 = C3a_APoO11 : 2.4495e-12 ; -{3798.} HCOCOHCO3 + C10H15O12O2 = C3a_APoO13 : 2.4495e-12 ; -{3799.} HCOCOHCO3 + C10H15O3O2 = C3a_APoO4 : 3.4641e-13 ; -{3800.} HCOCOHCO3 + C10H15O5O2 = C3a_APoO6 : 1.014e-12 ; -{3801.} HCOCOHCO3 + C10H15O7O2 = C3a_APoO8 : 1.8188e-12 ; -{3802.} HCOCOHCO3 + C10H15O9O2 = C3a_APoO10 : 2.3639e-12 ; -{3803.} HCOCOHCO3 + C10H15O11O2 = C3a_APoO12 : 2.4495e-12 ; -{3804.} HCOCOHCO3 + C10H17O4O2 = C3a_APhO5 : 3.4641e-13 ; -{3805.} HCOCOHCO3 + C10H17O6O2 = C3a_APhO7 : 1.4725e-12 ; -{3806.} HCOCOHCO3 + C10H17O8O2 = C3a_APhO9 : 2.1091e-12 ; -{3807.} HCOCOHCO3 + C10H17O3O2 = C3a_APhO4 : 3.4641e-13 ; -{3808.} HCOCOHCO3 + C10H17O5O2 = C3a_APhO6 : 1.014e-12 ; -{3809.} HCOCOHCO3 + C10H17O7O2 = C3a_APhO8 : 1.8188e-12 ; -{3810.} HCOCOHCO3 + APINAO2 = C3a_AP01 : 3.4641e-13 ; -{3811.} HCOCOHCO3 + APINBO2 = C3a_AP02 : 3.4641e-13 ; -{3812.} HCOCOHCO3 + APINCO2 = C3a_AP03 : 3.4641e-13 ; -{3813.} HCOCOHCO3 + C107O2 = C3a_AP04 : 3.4641e-13 ; -{3814.} HCOCOHCO3 + C109O2 = C3a_AP05 : 3.4641e-13 ; -{3815.} HCOCOHCO3 + C106O2 = C3a_AP06 : 3.4641e-13 ; -{3816.} HCOCOHCO3 + C920CO3 = C3a_AP07 : 3.4641e-13 ; -{3817.} HCOCOHCO3 + C108O2 = C3a_AP08 : 3.4641e-13 ; -{3818.} HCOCOHCO3 + PINALO2 = C3a_AP09 : 3.4641e-13 ; -{3819.} HCOCOHCO3 + C96CO3 = C3a_AP10 : 3.4641e-13 ; -{3820.} HCOCOHCO3 + NAPINAO2 = C3a_AP11N : 3.4641e-13 ; -{3821.} HCOCOHCO3 + NAPINBO2 = C3a_AP12N : 3.4641e-13 ; -{3822.} HCOCOHCO3 + NC102O2 = C3a_AP13N : 1.4725e-12 ; -{3823.} HCOCOHCO3 + NC101O2 = C3a_AP14N : 1.014e-12 ; -{3824.} HCOCOHCO3 + C96O2 = C3a_AP15 : 3.4641e-13 ; -{3825.} HCOCOHCO3 + C89CO3 = C3a_AP16 : 3.4641e-13 ; -{3826.} HCOCOHCO3 + C920O2 = C3a_AP17 : 3.4641e-13 ; -{3827.} HCOCOHCO3 + C97O2 = C3a_AP18 : 3.4641e-13 ; -{3828.} HCOCOHCO3 + C85CO3 = C3a_AP19 : 3.4641e-13 ; -{3829.} HCOCOHCO3 + C811CO3 = C3a_AP20 : 3.4641e-13 ; -{3830.} HCOCOHCO3 + C921O2 = C3a_AP21 : 3.4641e-13 ; -{3831.} HCOCOHCO3 + C98O2 = C3a_AP22 : 3.4641e-13 ; -{3832.} HCOCOHCO3 + C922O2 = C3a_AP23 : 3.4641e-13 ; -{3833.} HCOCOHCO3 + C85O2 = C3a_AP24 : 3.4641e-13 ; -{3834.} HCOCOHCO3 + C89O2 = C3a_AP25 : 3.4641e-13 ; -{3835.} HCOCOHCO3 + C86O2 = C3a_AP26 : 3.4641e-13 ; -{3836.} HCOCOHCO3 + C811O2 = C3a_AP27 : 3.4641e-13 ; -{3837.} HCOCOHCO3 + C810O2 = C3a_AP28 : 3.4641e-13 ; -{3838.} HCOCOHCO3 + C812O2 = C3a_AP29 : 3.4641e-13 ; -{3839.} HCOCOHCO3 + C813O2 = C3a_AP30 : 3.4641e-13 ; -{3840.} HCOCOHCO3 + C721CO3 = C3a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: CATEC1O2 -{3841.} CATEC1O2 + C10H15O2O2 = CATE_APoO3 : 3.4641e-13 ; -{3842.} CATEC1O2 + C10H15O4O2 = CATE_APoO5 : 3.4641e-13 ; -{3843.} CATEC1O2 + C10H15O6O2 = CATE_APoO7 : 1.4725e-12 ; -{3844.} CATEC1O2 + C10H15O8O2 = CATE_APoO9 : 2.1091e-12 ; -{3845.} CATEC1O2 + C10H15O10O2 = CATE_APoO11 : 2.4495e-12 ; -{3846.} CATEC1O2 + C10H15O12O2 = CATE_APoO13 : 2.4495e-12 ; -{3847.} CATEC1O2 + C10H15O3O2 = CATE_APoO4 : 3.4641e-13 ; -{3848.} CATEC1O2 + C10H15O5O2 = CATE_APoO6 : 1.014e-12 ; -{3849.} CATEC1O2 + C10H15O7O2 = CATE_APoO8 : 1.8188e-12 ; -{3850.} CATEC1O2 + C10H15O9O2 = CATE_APoO10 : 2.3639e-12 ; -{3851.} CATEC1O2 + C10H15O11O2 = CATE_APoO12 : 2.4495e-12 ; -{3852.} CATEC1O2 + C10H17O4O2 = CATE_APhO5 : 3.4641e-13 ; -{3853.} CATEC1O2 + C10H17O6O2 = CATE_APhO7 : 1.4725e-12 ; -{3854.} CATEC1O2 + C10H17O8O2 = CATE_APhO9 : 2.1091e-12 ; -{3855.} CATEC1O2 + C10H17O3O2 = CATE_APhO4 : 3.4641e-13 ; -{3856.} CATEC1O2 + C10H17O5O2 = CATE_APhO6 : 1.014e-12 ; -{3857.} CATEC1O2 + C10H17O7O2 = CATE_APhO8 : 1.8188e-12 ; -{3858.} CATEC1O2 + APINAO2 = CATE_AP01 : 3.4641e-13 ; -{3859.} CATEC1O2 + APINBO2 = CATE_AP02 : 3.4641e-13 ; -{3860.} CATEC1O2 + APINCO2 = CATE_AP03 : 3.4641e-13 ; -{3861.} CATEC1O2 + C107O2 = CATE_AP04 : 3.4641e-13 ; -{3862.} CATEC1O2 + C109O2 = CATE_AP05 : 3.4641e-13 ; -{3863.} CATEC1O2 + C106O2 = CATE_AP06 : 3.4641e-13 ; -{3864.} CATEC1O2 + C920CO3 = CATE_AP07 : 3.4641e-13 ; -{3865.} CATEC1O2 + C108O2 = CATE_AP08 : 3.4641e-13 ; -{3866.} CATEC1O2 + PINALO2 = CATE_AP09 : 3.4641e-13 ; -{3867.} CATEC1O2 + C96CO3 = CATE_AP10 : 3.4641e-13 ; -{3868.} CATEC1O2 + NAPINAO2 = CATE_AP11N : 3.4641e-13 ; -{3869.} CATEC1O2 + NAPINBO2 = CATE_AP12N : 3.4641e-13 ; -{3870.} CATEC1O2 + NC102O2 = CATE_AP13N : 1.4725e-12 ; -{3871.} CATEC1O2 + NC101O2 = CATE_AP14N : 1.014e-12 ; -{3872.} CATEC1O2 + C96O2 = CATE_AP15 : 3.4641e-13 ; -{3873.} CATEC1O2 + C89CO3 = CATE_AP16 : 3.4641e-13 ; -{3874.} CATEC1O2 + C920O2 = CATE_AP17 : 3.4641e-13 ; -{3875.} CATEC1O2 + C97O2 = CATE_AP18 : 3.4641e-13 ; -{3876.} CATEC1O2 + C85CO3 = CATE_AP19 : 3.4641e-13 ; -{3877.} CATEC1O2 + C811CO3 = CATE_AP20 : 3.4641e-13 ; -{3878.} CATEC1O2 + C921O2 = CATE_AP21 : 3.4641e-13 ; -{3879.} CATEC1O2 + C98O2 = CATE_AP22 : 3.4641e-13 ; -{3880.} CATEC1O2 + C922O2 = CATE_AP23 : 3.4641e-13 ; -{3881.} CATEC1O2 + C85O2 = CATE_AP24 : 3.4641e-13 ; -{3882.} CATEC1O2 + C89O2 = CATE_AP25 : 3.4641e-13 ; -{3883.} CATEC1O2 + C86O2 = CATE_AP26 : 3.4641e-13 ; -{3884.} CATEC1O2 + C811O2 = CATE_AP27 : 3.4641e-13 ; -{3885.} CATEC1O2 + C810O2 = CATE_AP28 : 3.4641e-13 ; -{3886.} CATEC1O2 + C812O2 = CATE_AP29 : 3.4641e-13 ; -{3887.} CATEC1O2 + C813O2 = CATE_AP30 : 3.4641e-13 ; -{3888.} CATEC1O2 + C721CO3 = CATE_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCO3 -{3889.} HCOCO3 + C10H15O2O2 = C2a_APoO3 : 3.4641e-13 ; -{3890.} HCOCO3 + C10H15O4O2 = C2a_APoO5 : 3.4641e-13 ; -{3891.} HCOCO3 + C10H15O6O2 = C2a_APoO7 : 1.4725e-12 ; -{3892.} HCOCO3 + C10H15O8O2 = C2a_APoO9 : 2.1091e-12 ; -{3893.} HCOCO3 + C10H15O10O2 = C2a_APoO11 : 2.4495e-12 ; -{3894.} HCOCO3 + C10H15O12O2 = C2a_APoO13 : 2.4495e-12 ; -{3895.} HCOCO3 + C10H15O3O2 = C2a_APoO4 : 3.4641e-13 ; -{3896.} HCOCO3 + C10H15O5O2 = C2a_APoO6 : 1.014e-12 ; -{3897.} HCOCO3 + C10H15O7O2 = C2a_APoO8 : 1.8188e-12 ; -{3898.} HCOCO3 + C10H15O9O2 = C2a_APoO10 : 2.3639e-12 ; -{3899.} HCOCO3 + C10H15O11O2 = C2a_APoO12 : 2.4495e-12 ; -{3900.} HCOCO3 + C10H17O4O2 = C2a_APhO5 : 3.4641e-13 ; -{3901.} HCOCO3 + C10H17O6O2 = C2a_APhO7 : 1.4725e-12 ; -{3902.} HCOCO3 + C10H17O8O2 = C2a_APhO9 : 2.1091e-12 ; -{3903.} HCOCO3 + C10H17O3O2 = C2a_APhO4 : 3.4641e-13 ; -{3904.} HCOCO3 + C10H17O5O2 = C2a_APhO6 : 1.014e-12 ; -{3905.} HCOCO3 + C10H17O7O2 = C2a_APhO8 : 1.8188e-12 ; -{3906.} HCOCO3 + APINAO2 = C2a_AP01 : 3.4641e-13 ; -{3907.} HCOCO3 + APINBO2 = C2a_AP02 : 3.4641e-13 ; -{3908.} HCOCO3 + APINCO2 = C2a_AP03 : 3.4641e-13 ; -{3909.} HCOCO3 + C107O2 = C2a_AP04 : 3.4641e-13 ; -{3910.} HCOCO3 + C109O2 = C2a_AP05 : 3.4641e-13 ; -{3911.} HCOCO3 + C106O2 = C2a_AP06 : 3.4641e-13 ; -{3912.} HCOCO3 + C920CO3 = C2a_AP07 : 3.4641e-13 ; -{3913.} HCOCO3 + C108O2 = C2a_AP08 : 3.4641e-13 ; -{3914.} HCOCO3 + PINALO2 = C2a_AP09 : 3.4641e-13 ; -{3915.} HCOCO3 + C96CO3 = C2a_AP10 : 3.4641e-13 ; -{3916.} HCOCO3 + NAPINAO2 = C2a_AP11N : 3.4641e-13 ; -{3917.} HCOCO3 + NAPINBO2 = C2a_AP12N : 3.4641e-13 ; -{3918.} HCOCO3 + NC102O2 = C2a_AP13N : 1.4725e-12 ; -{3919.} HCOCO3 + NC101O2 = C2a_AP14N : 1.014e-12 ; -{3920.} HCOCO3 + C96O2 = C2a_AP15 : 3.4641e-13 ; -{3921.} HCOCO3 + C89CO3 = C2a_AP16 : 3.4641e-13 ; -{3922.} HCOCO3 + C920O2 = C2a_AP17 : 3.4641e-13 ; -{3923.} HCOCO3 + C97O2 = C2a_AP18 : 3.4641e-13 ; -{3924.} HCOCO3 + C85CO3 = C2a_AP19 : 3.4641e-13 ; -{3925.} HCOCO3 + C811CO3 = C2a_AP20 : 3.4641e-13 ; -{3926.} HCOCO3 + C921O2 = C2a_AP21 : 3.4641e-13 ; -{3927.} HCOCO3 + C98O2 = C2a_AP22 : 3.4641e-13 ; -{3928.} HCOCO3 + C922O2 = C2a_AP23 : 3.4641e-13 ; -{3929.} HCOCO3 + C85O2 = C2a_AP24 : 3.4641e-13 ; -{3930.} HCOCO3 + C89O2 = C2a_AP25 : 3.4641e-13 ; -{3931.} HCOCO3 + C86O2 = C2a_AP26 : 3.4641e-13 ; -{3932.} HCOCO3 + C811O2 = C2a_AP27 : 3.4641e-13 ; -{3933.} HCOCO3 + C810O2 = C2a_AP28 : 3.4641e-13 ; -{3934.} HCOCO3 + C812O2 = C2a_AP29 : 3.4641e-13 ; -{3935.} HCOCO3 + C813O2 = C2a_AP30 : 3.4641e-13 ; -{3936.} HCOCO3 + C721CO3 = C2a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCH2O2 -{3937.} HCOCH2O2 + C10H15O2O2 = C2b_APoO3 : 3.4641e-13 ; -{3938.} HCOCH2O2 + C10H15O4O2 = C2b_APoO5 : 3.4641e-13 ; -{3939.} HCOCH2O2 + C10H15O6O2 = C2b_APoO7 : 1.4725e-12 ; -{3940.} HCOCH2O2 + C10H15O8O2 = C2b_APoO9 : 2.1091e-12 ; -{3941.} HCOCH2O2 + C10H15O10O2 = C2b_APoO11 : 2.4495e-12 ; -{3942.} HCOCH2O2 + C10H15O12O2 = C2b_APoO13 : 2.4495e-12 ; -{3943.} HCOCH2O2 + C10H15O3O2 = C2b_APoO4 : 3.4641e-13 ; -{3944.} HCOCH2O2 + C10H15O5O2 = C2b_APoO6 : 1.014e-12 ; -{3945.} HCOCH2O2 + C10H15O7O2 = C2b_APoO8 : 1.8188e-12 ; -{3946.} HCOCH2O2 + C10H15O9O2 = C2b_APoO10 : 2.3639e-12 ; -{3947.} HCOCH2O2 + C10H15O11O2 = C2b_APoO12 : 2.4495e-12 ; -{3948.} HCOCH2O2 + C10H17O4O2 = C2b_APhO5 : 3.4641e-13 ; -{3949.} HCOCH2O2 + C10H17O6O2 = C2b_APhO7 : 1.4725e-12 ; -{3950.} HCOCH2O2 + C10H17O8O2 = C2b_APhO9 : 2.1091e-12 ; -{3951.} HCOCH2O2 + C10H17O3O2 = C2b_APhO4 : 3.4641e-13 ; -{3952.} HCOCH2O2 + C10H17O5O2 = C2b_APhO6 : 1.014e-12 ; -{3953.} HCOCH2O2 + C10H17O7O2 = C2b_APhO8 : 1.8188e-12 ; -{3954.} HCOCH2O2 + APINAO2 = C2b_AP01 : 3.4641e-13 ; -{3955.} HCOCH2O2 + APINBO2 = C2b_AP02 : 3.4641e-13 ; -{3956.} HCOCH2O2 + APINCO2 = C2b_AP03 : 3.4641e-13 ; -{3957.} HCOCH2O2 + C107O2 = C2b_AP04 : 3.4641e-13 ; -{3958.} HCOCH2O2 + C109O2 = C2b_AP05 : 3.4641e-13 ; -{3959.} HCOCH2O2 + C106O2 = C2b_AP06 : 3.4641e-13 ; -{3960.} HCOCH2O2 + C920CO3 = C2b_AP07 : 3.4641e-13 ; -{3961.} HCOCH2O2 + C108O2 = C2b_AP08 : 3.4641e-13 ; -{3962.} HCOCH2O2 + PINALO2 = C2b_AP09 : 3.4641e-13 ; -{3963.} HCOCH2O2 + C96CO3 = C2b_AP10 : 3.4641e-13 ; -{3964.} HCOCH2O2 + NAPINAO2 = C2b_AP11N : 3.4641e-13 ; -{3965.} HCOCH2O2 + NAPINBO2 = C2b_AP12N : 3.4641e-13 ; -{3966.} HCOCH2O2 + NC102O2 = C2b_AP13N : 1.4725e-12 ; -{3967.} HCOCH2O2 + NC101O2 = C2b_AP14N : 1.014e-12 ; -{3968.} HCOCH2O2 + C96O2 = C2b_AP15 : 3.4641e-13 ; -{3969.} HCOCH2O2 + C89CO3 = C2b_AP16 : 3.4641e-13 ; -{3970.} HCOCH2O2 + C920O2 = C2b_AP17 : 3.4641e-13 ; -{3971.} HCOCH2O2 + C97O2 = C2b_AP18 : 3.4641e-13 ; -{3972.} HCOCH2O2 + C85CO3 = C2b_AP19 : 3.4641e-13 ; -{3973.} HCOCH2O2 + C811CO3 = C2b_AP20 : 3.4641e-13 ; -{3974.} HCOCH2O2 + C921O2 = C2b_AP21 : 3.4641e-13 ; -{3975.} HCOCH2O2 + C98O2 = C2b_AP22 : 3.4641e-13 ; -{3976.} HCOCH2O2 + C922O2 = C2b_AP23 : 3.4641e-13 ; -{3977.} HCOCH2O2 + C85O2 = C2b_AP24 : 3.4641e-13 ; -{3978.} HCOCH2O2 + C89O2 = C2b_AP25 : 3.4641e-13 ; -{3979.} HCOCH2O2 + C86O2 = C2b_AP26 : 3.4641e-13 ; -{3980.} HCOCH2O2 + C811O2 = C2b_AP27 : 3.4641e-13 ; -{3981.} HCOCH2O2 + C810O2 = C2b_AP28 : 3.4641e-13 ; -{3982.} HCOCH2O2 + C812O2 = C2b_AP29 : 3.4641e-13 ; -{3983.} HCOCH2O2 + C813O2 = C2b_AP30 : 3.4641e-13 ; -{3984.} HCOCH2O2 + C721CO3 = C2b_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NPHEN1O2 -{3985.} NPHEN1O2 + C10H15O2O2 = NPHb_APoO3 : 3.4641e-13 ; -{3986.} NPHEN1O2 + C10H15O4O2 = NPHb_APoO5 : 3.4641e-13 ; -{3987.} NPHEN1O2 + C10H15O6O2 = NPHb_APoO7 : 1.4725e-12 ; -{3988.} NPHEN1O2 + C10H15O8O2 = NPHb_APoO9 : 2.1091e-12 ; -{3989.} NPHEN1O2 + C10H15O10O2 = NPHb_APoO11 : 2.4495e-12 ; -{3990.} NPHEN1O2 + C10H15O12O2 = NPHb_APoO13 : 2.4495e-12 ; -{3991.} NPHEN1O2 + C10H15O3O2 = NPHb_APoO4 : 3.4641e-13 ; -{3992.} NPHEN1O2 + C10H15O5O2 = NPHb_APoO6 : 1.014e-12 ; -{3993.} NPHEN1O2 + C10H15O7O2 = NPHb_APoO8 : 1.8188e-12 ; -{3994.} NPHEN1O2 + C10H15O9O2 = NPHb_APoO10 : 2.3639e-12 ; -{3995.} NPHEN1O2 + C10H15O11O2 = NPHb_APoO12 : 2.4495e-12 ; -{3996.} NPHEN1O2 + C10H17O4O2 = NPHb_APhO5 : 3.4641e-13 ; -{3997.} NPHEN1O2 + C10H17O6O2 = NPHb_APhO7 : 1.4725e-12 ; -{3998.} NPHEN1O2 + C10H17O8O2 = NPHb_APhO9 : 2.1091e-12 ; -{3999.} NPHEN1O2 + C10H17O3O2 = NPHb_APhO4 : 3.4641e-13 ; -{4000.} NPHEN1O2 + C10H17O5O2 = NPHb_APhO6 : 1.014e-12 ; -{4001.} NPHEN1O2 + C10H17O7O2 = NPHb_APhO8 : 1.8188e-12 ; -{4002.} NPHEN1O2 + APINAO2 = NPHb_AP01 : 3.4641e-13 ; -{4003.} NPHEN1O2 + APINBO2 = NPHb_AP02 : 3.4641e-13 ; -{4004.} NPHEN1O2 + APINCO2 = NPHb_AP03 : 3.4641e-13 ; -{4005.} NPHEN1O2 + C107O2 = NPHb_AP04 : 3.4641e-13 ; -{4006.} NPHEN1O2 + C109O2 = NPHb_AP05 : 3.4641e-13 ; -{4007.} NPHEN1O2 + C106O2 = NPHb_AP06 : 3.4641e-13 ; -{4008.} NPHEN1O2 + C920CO3 = NPHb_AP07 : 3.4641e-13 ; -{4009.} NPHEN1O2 + C108O2 = NPHb_AP08 : 3.4641e-13 ; -{4010.} NPHEN1O2 + PINALO2 = NPHb_AP09 : 3.4641e-13 ; -{4011.} NPHEN1O2 + C96CO3 = NPHb_AP10 : 3.4641e-13 ; -{4012.} NPHEN1O2 + NAPINAO2 = NPHb_AP11N : 3.4641e-13 ; -{4013.} NPHEN1O2 + NAPINBO2 = NPHb_AP12N : 3.4641e-13 ; -{4014.} NPHEN1O2 + NC102O2 = NPHb_AP13N : 1.4725e-12 ; -{4015.} NPHEN1O2 + NC101O2 = NPHb_AP14N : 1.014e-12 ; -{4016.} NPHEN1O2 + C96O2 = NPHb_AP15 : 3.4641e-13 ; -{4017.} NPHEN1O2 + C89CO3 = NPHb_AP16 : 3.4641e-13 ; -{4018.} NPHEN1O2 + C920O2 = NPHb_AP17 : 3.4641e-13 ; -{4019.} NPHEN1O2 + C97O2 = NPHb_AP18 : 3.4641e-13 ; -{4020.} NPHEN1O2 + C85CO3 = NPHb_AP19 : 3.4641e-13 ; -{4021.} NPHEN1O2 + C811CO3 = NPHb_AP20 : 3.4641e-13 ; -{4022.} NPHEN1O2 + C921O2 = NPHb_AP21 : 3.4641e-13 ; -{4023.} NPHEN1O2 + C98O2 = NPHb_AP22 : 3.4641e-13 ; -{4024.} NPHEN1O2 + C922O2 = NPHb_AP23 : 3.4641e-13 ; -{4025.} NPHEN1O2 + C85O2 = NPHb_AP24 : 3.4641e-13 ; -{4026.} NPHEN1O2 + C89O2 = NPHb_AP25 : 3.4641e-13 ; -{4027.} NPHEN1O2 + C86O2 = NPHb_AP26 : 3.4641e-13 ; -{4028.} NPHEN1O2 + C811O2 = NPHb_AP27 : 3.4641e-13 ; -{4029.} NPHEN1O2 + C810O2 = NPHb_AP28 : 3.4641e-13 ; -{4030.} NPHEN1O2 + C812O2 = NPHb_AP29 : 3.4641e-13 ; -{4031.} NPHEN1O2 + C813O2 = NPHb_AP30 : 3.4641e-13 ; -{4032.} NPHEN1O2 + C721CO3 = NPHb_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NNCATECO2 -{4033.} NNCATECO2 + C10H15O2O2 = NNC_APoO3 : 6.3246e-12 ; -{4034.} NNCATECO2 + C10H15O4O2 = NNC_APoO5 : 6.3246e-12 ; -{4035.} NNCATECO2 + C10H15O6O2 = NNC_APoO7 : 2.6884e-11 ; -{4036.} NNCATECO2 + C10H15O8O2 = NNC_APoO9 : 3.8506e-11 ; -{4037.} NNCATECO2 + C10H15O10O2 = NNC_APoO11 : 4.4721e-11 ; -{4038.} NNCATECO2 + C10H15O12O2 = NNC_APoO13 : 4.4721e-11 ; -{4039.} NNCATECO2 + C10H15O3O2 = NNC_APoO4 : 6.3246e-12 ; -{4040.} NNCATECO2 + C10H15O5O2 = NNC_APoO6 : 1.8513e-11 ; -{4041.} NNCATECO2 + C10H15O7O2 = NNC_APoO8 : 3.3207e-11 ; -{4042.} NNCATECO2 + C10H15O9O2 = NNC_APoO10 : 4.3159e-11 ; -{4043.} NNCATECO2 + C10H15O11O2 = NNC_APoO12 : 4.4721e-11 ; -{4044.} NNCATECO2 + C10H17O4O2 = NNC_APhO5 : 6.3246e-12 ; -{4045.} NNCATECO2 + C10H17O6O2 = NNC_APhO7 : 2.6884e-11 ; -{4046.} NNCATECO2 + C10H17O8O2 = NNC_APhO9 : 3.8506e-11 ; -{4047.} NNCATECO2 + C10H17O3O2 = NNC_APhO4 : 6.3246e-12 ; -{4048.} NNCATECO2 + C10H17O5O2 = NNC_APhO6 : 1.8513e-11 ; -{4049.} NNCATECO2 + C10H17O7O2 = NNC_APhO8 : 3.3207e-11 ; -{4050.} NNCATECO2 + APINAO2 = NNC_AP01 : 6.3246e-12 ; -{4051.} NNCATECO2 + APINBO2 = NNC_AP02 : 6.3246e-12 ; -{4052.} NNCATECO2 + APINCO2 = NNC_AP03 : 6.3246e-12 ; -{4053.} NNCATECO2 + C107O2 = NNC_AP04 : 6.3246e-12 ; -{4054.} NNCATECO2 + C109O2 = NNC_AP05 : 6.3246e-12 ; -{4055.} NNCATECO2 + C106O2 = NNC_AP06 : 6.3246e-12 ; -{4056.} NNCATECO2 + C920CO3 = NNC_AP07 : 6.3246e-12 ; -{4057.} NNCATECO2 + C108O2 = NNC_AP08 : 6.3246e-12 ; -{4058.} NNCATECO2 + PINALO2 = NNC_AP09 : 6.3246e-12 ; -{4059.} NNCATECO2 + C96CO3 = NNC_AP10 : 6.3246e-12 ; -{4060.} NNCATECO2 + NAPINAO2 = NNC_AP11N : 6.3246e-12 ; -{4061.} NNCATECO2 + NAPINBO2 = NNC_AP12N : 6.3246e-12 ; -{4062.} NNCATECO2 + NC102O2 = NNC_AP13N : 2.6884e-11 ; -{4063.} NNCATECO2 + NC101O2 = NNC_AP14N : 1.8513e-11 ; -{4064.} NNCATECO2 + C96O2 = NNC_AP15 : 6.3246e-12 ; -{4065.} NNCATECO2 + C89CO3 = NNC_AP16 : 6.3246e-12 ; -{4066.} NNCATECO2 + C920O2 = NNC_AP17 : 6.3246e-12 ; -{4067.} NNCATECO2 + C97O2 = NNC_AP18 : 6.3246e-12 ; -{4068.} NNCATECO2 + C85CO3 = NNC_AP19 : 6.3246e-12 ; -{4069.} NNCATECO2 + C811CO3 = NNC_AP20 : 6.3246e-12 ; -{4070.} NNCATECO2 + C921O2 = NNC_AP21 : 6.3246e-12 ; -{4071.} NNCATECO2 + C98O2 = NNC_AP22 : 6.3246e-12 ; -{4072.} NNCATECO2 + C922O2 = NNC_AP23 : 6.3246e-12 ; -{4073.} NNCATECO2 + C85O2 = NNC_AP24 : 6.3246e-12 ; -{4074.} NNCATECO2 + C89O2 = NNC_AP25 : 6.3246e-12 ; -{4075.} NNCATECO2 + C86O2 = NNC_AP26 : 6.3246e-12 ; -{4076.} NNCATECO2 + C811O2 = NNC_AP27 : 6.3246e-12 ; -{4077.} NNCATECO2 + C810O2 = NNC_AP28 : 6.3246e-12 ; -{4078.} NNCATECO2 + C812O2 = NNC_AP29 : 6.3246e-12 ; -{4079.} NNCATECO2 + C813O2 = NNC_AP30 : 6.3246e-12 ; -{4080.} NNCATECO2 + C721CO3 = NNC_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: NCATECO2 -{4081.} NCATECO2 + C10H15O2O2 = NCAT_APoO3 : 6.3246e-12 ; -{4082.} NCATECO2 + C10H15O4O2 = NCAT_APoO5 : 6.3246e-12 ; -{4083.} NCATECO2 + C10H15O6O2 = NCAT_APoO7 : 2.6884e-11 ; -{4084.} NCATECO2 + C10H15O8O2 = NCAT_APoO9 : 3.8506e-11 ; -{4085.} NCATECO2 + C10H15O10O2 = NCAT_APoO11 : 4.4721e-11 ; -{4086.} NCATECO2 + C10H15O12O2 = NCAT_APoO13 : 4.4721e-11 ; -{4087.} NCATECO2 + C10H15O3O2 = NCAT_APoO4 : 6.3246e-12 ; -{4088.} NCATECO2 + C10H15O5O2 = NCAT_APoO6 : 1.8513e-11 ; -{4089.} NCATECO2 + C10H15O7O2 = NCAT_APoO8 : 3.3207e-11 ; -{4090.} NCATECO2 + C10H15O9O2 = NCAT_APoO10 : 4.3159e-11 ; -{4091.} NCATECO2 + C10H15O11O2 = NCAT_APoO12 : 4.4721e-11 ; -{4092.} NCATECO2 + C10H17O4O2 = NCAT_APhO5 : 6.3246e-12 ; -{4093.} NCATECO2 + C10H17O6O2 = NCAT_APhO7 : 2.6884e-11 ; -{4094.} NCATECO2 + C10H17O8O2 = NCAT_APhO9 : 3.8506e-11 ; -{4095.} NCATECO2 + C10H17O3O2 = NCAT_APhO4 : 6.3246e-12 ; -{4096.} NCATECO2 + C10H17O5O2 = NCAT_APhO6 : 1.8513e-11 ; -{4097.} NCATECO2 + C10H17O7O2 = NCAT_APhO8 : 3.3207e-11 ; -{4098.} NCATECO2 + APINAO2 = NCAT_AP01 : 6.3246e-12 ; -{4099.} NCATECO2 + APINBO2 = NCAT_AP02 : 6.3246e-12 ; -{4100.} NCATECO2 + APINCO2 = NCAT_AP03 : 6.3246e-12 ; -{4101.} NCATECO2 + C107O2 = NCAT_AP04 : 6.3246e-12 ; -{4102.} NCATECO2 + C109O2 = NCAT_AP05 : 6.3246e-12 ; -{4103.} NCATECO2 + C106O2 = NCAT_AP06 : 6.3246e-12 ; -{4104.} NCATECO2 + C920CO3 = NCAT_AP07 : 6.3246e-12 ; -{4105.} NCATECO2 + C108O2 = NCAT_AP08 : 6.3246e-12 ; -{4106.} NCATECO2 + PINALO2 = NCAT_AP09 : 6.3246e-12 ; -{4107.} NCATECO2 + C96CO3 = NCAT_AP10 : 6.3246e-12 ; -{4108.} NCATECO2 + NAPINAO2 = NCAT_AP11N : 6.3246e-12 ; -{4109.} NCATECO2 + NAPINBO2 = NCAT_AP12N : 6.3246e-12 ; -{4110.} NCATECO2 + NC102O2 = NCAT_AP13N : 2.6884e-11 ; -{4111.} NCATECO2 + NC101O2 = NCAT_AP14N : 1.8513e-11 ; -{4112.} NCATECO2 + C96O2 = NCAT_AP15 : 6.3246e-12 ; -{4113.} NCATECO2 + C89CO3 = NCAT_AP16 : 6.3246e-12 ; -{4114.} NCATECO2 + C920O2 = NCAT_AP17 : 6.3246e-12 ; -{4115.} NCATECO2 + C97O2 = NCAT_AP18 : 6.3246e-12 ; -{4116.} NCATECO2 + C85CO3 = NCAT_AP19 : 6.3246e-12 ; -{4117.} NCATECO2 + C811CO3 = NCAT_AP20 : 6.3246e-12 ; -{4118.} NCATECO2 + C921O2 = NCAT_AP21 : 6.3246e-12 ; -{4119.} NCATECO2 + C98O2 = NCAT_AP22 : 6.3246e-12 ; -{4120.} NCATECO2 + C922O2 = NCAT_AP23 : 6.3246e-12 ; -{4121.} NCATECO2 + C85O2 = NCAT_AP24 : 6.3246e-12 ; -{4122.} NCATECO2 + C89O2 = NCAT_AP25 : 6.3246e-12 ; -{4123.} NCATECO2 + C86O2 = NCAT_AP26 : 6.3246e-12 ; -{4124.} NCATECO2 + C811O2 = NCAT_AP27 : 6.3246e-12 ; -{4125.} NCATECO2 + C810O2 = NCAT_AP28 : 6.3246e-12 ; -{4126.} NCATECO2 + C812O2 = NCAT_AP29 : 6.3246e-12 ; -{4127.} NCATECO2 + C813O2 = NCAT_AP30 : 6.3246e-12 ; -{4128.} NCATECO2 + C721CO3 = NCAT_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: NBZQO2 -{4129.} NBZQO2 + C10H15O2O2 = NBZb_APoO3 : 4.9252e-12 ; -{4130.} NBZQO2 + C10H15O4O2 = NBZb_APoO5 : 4.9252e-12 ; -{4131.} NBZQO2 + C10H15O6O2 = NBZb_APoO7 : 2.0936e-11 ; -{4132.} NBZQO2 + C10H15O8O2 = NBZb_APoO9 : 2.9987e-11 ; -{4133.} NBZQO2 + C10H15O10O2 = NBZb_APoO11 : 3.4827e-11 ; -{4134.} NBZQO2 + C10H15O12O2 = NBZb_APoO13 : 3.4827e-11 ; -{4135.} NBZQO2 + C10H15O3O2 = NBZb_APoO4 : 4.9252e-12 ; -{4136.} NBZQO2 + C10H15O5O2 = NBZb_APoO6 : 1.4417e-11 ; -{4137.} NBZQO2 + C10H15O7O2 = NBZb_APoO8 : 2.586e-11 ; -{4138.} NBZQO2 + C10H15O9O2 = NBZb_APoO10 : 3.361e-11 ; -{4139.} NBZQO2 + C10H15O11O2 = NBZb_APoO12 : 3.4827e-11 ; -{4140.} NBZQO2 + C10H17O4O2 = NBZb_APhO5 : 4.9252e-12 ; -{4141.} NBZQO2 + C10H17O6O2 = NBZb_APhO7 : 2.0936e-11 ; -{4142.} NBZQO2 + C10H17O8O2 = NBZb_APhO9 : 2.9987e-11 ; -{4143.} NBZQO2 + C10H17O3O2 = NBZb_APhO4 : 4.9252e-12 ; -{4144.} NBZQO2 + C10H17O5O2 = NBZb_APhO6 : 1.4417e-11 ; -{4145.} NBZQO2 + C10H17O7O2 = NBZb_APhO8 : 2.586e-11 ; -{4146.} NBZQO2 + APINAO2 = NBZb_AP01 : 4.9252e-12 ; -{4147.} NBZQO2 + APINBO2 = NBZb_AP02 : 4.9252e-12 ; -{4148.} NBZQO2 + APINCO2 = NBZb_AP03 : 4.9252e-12 ; -{4149.} NBZQO2 + C107O2 = NBZb_AP04 : 4.9252e-12 ; -{4150.} NBZQO2 + C109O2 = NBZb_AP05 : 4.9252e-12 ; -{4151.} NBZQO2 + C106O2 = NBZb_AP06 : 4.9252e-12 ; -{4152.} NBZQO2 + C920CO3 = NBZb_AP07 : 4.9252e-12 ; -{4153.} NBZQO2 + C108O2 = NBZb_AP08 : 4.9252e-12 ; -{4154.} NBZQO2 + PINALO2 = NBZb_AP09 : 4.9252e-12 ; -{4155.} NBZQO2 + C96CO3 = NBZb_AP10 : 4.9252e-12 ; -{4156.} NBZQO2 + NAPINAO2 = NBZb_AP11N : 4.9252e-12 ; -{4157.} NBZQO2 + NAPINBO2 = NBZb_AP12N : 4.9252e-12 ; -{4158.} NBZQO2 + NC102O2 = NBZb_AP13N : 2.0936e-11 ; -{4159.} NBZQO2 + NC101O2 = NBZb_AP14N : 1.4417e-11 ; -{4160.} NBZQO2 + C96O2 = NBZb_AP15 : 4.9252e-12 ; -{4161.} NBZQO2 + C89CO3 = NBZb_AP16 : 4.9252e-12 ; -{4162.} NBZQO2 + C920O2 = NBZb_AP17 : 4.9252e-12 ; -{4163.} NBZQO2 + C97O2 = NBZb_AP18 : 4.9252e-12 ; -{4164.} NBZQO2 + C85CO3 = NBZb_AP19 : 4.9252e-12 ; -{4165.} NBZQO2 + C811CO3 = NBZb_AP20 : 4.9252e-12 ; -{4166.} NBZQO2 + C921O2 = NBZb_AP21 : 4.9252e-12 ; -{4167.} NBZQO2 + C98O2 = NBZb_AP22 : 4.9252e-12 ; -{4168.} NBZQO2 + C922O2 = NBZb_AP23 : 4.9252e-12 ; -{4169.} NBZQO2 + C85O2 = NBZb_AP24 : 4.9252e-12 ; -{4170.} NBZQO2 + C89O2 = NBZb_AP25 : 4.9252e-12 ; -{4171.} NBZQO2 + C86O2 = NBZb_AP26 : 4.9252e-12 ; -{4172.} NBZQO2 + C811O2 = NBZb_AP27 : 4.9252e-12 ; -{4173.} NBZQO2 + C810O2 = NBZb_AP28 : 4.9252e-12 ; -{4174.} NBZQO2 + C812O2 = NBZb_AP29 : 4.9252e-12 ; -{4175.} NBZQO2 + C813O2 = NBZb_AP30 : 4.9252e-12 ; -{4176.} NBZQO2 + C721CO3 = NBZb_AP31 : 4.9252e-12 ; -# inter-VOC ROOR formation: PBZQO2 -{4177.} PBZQO2 + C10H15O2O2 = PBZ_APoO3 : 3.4641e-13 ; -{4178.} PBZQO2 + C10H15O4O2 = PBZ_APoO5 : 3.4641e-13 ; -{4179.} PBZQO2 + C10H15O6O2 = PBZ_APoO7 : 1.4725e-12 ; -{4180.} PBZQO2 + C10H15O8O2 = PBZ_APoO9 : 2.1091e-12 ; -{4181.} PBZQO2 + C10H15O10O2 = PBZ_APoO11 : 2.4495e-12 ; -{4182.} PBZQO2 + C10H15O12O2 = PBZ_APoO13 : 2.4495e-12 ; -{4183.} PBZQO2 + C10H15O3O2 = PBZ_APoO4 : 3.4641e-13 ; -{4184.} PBZQO2 + C10H15O5O2 = PBZ_APoO6 : 1.014e-12 ; -{4185.} PBZQO2 + C10H15O7O2 = PBZ_APoO8 : 1.8188e-12 ; -{4186.} PBZQO2 + C10H15O9O2 = PBZ_APoO10 : 2.3639e-12 ; -{4187.} PBZQO2 + C10H15O11O2 = PBZ_APoO12 : 2.4495e-12 ; -{4188.} PBZQO2 + C10H17O4O2 = PBZ_APhO5 : 3.4641e-13 ; -{4189.} PBZQO2 + C10H17O6O2 = PBZ_APhO7 : 1.4725e-12 ; -{4190.} PBZQO2 + C10H17O8O2 = PBZ_APhO9 : 2.1091e-12 ; -{4191.} PBZQO2 + C10H17O3O2 = PBZ_APhO4 : 3.4641e-13 ; -{4192.} PBZQO2 + C10H17O5O2 = PBZ_APhO6 : 1.014e-12 ; -{4193.} PBZQO2 + C10H17O7O2 = PBZ_APhO8 : 1.8188e-12 ; -{4194.} PBZQO2 + APINAO2 = PBZ_AP01 : 3.4641e-13 ; -{4195.} PBZQO2 + APINBO2 = PBZ_AP02 : 3.4641e-13 ; -{4196.} PBZQO2 + APINCO2 = PBZ_AP03 : 3.4641e-13 ; -{4197.} PBZQO2 + C107O2 = PBZ_AP04 : 3.4641e-13 ; -{4198.} PBZQO2 + C109O2 = PBZ_AP05 : 3.4641e-13 ; -{4199.} PBZQO2 + C106O2 = PBZ_AP06 : 3.4641e-13 ; -{4200.} PBZQO2 + C920CO3 = PBZ_AP07 : 3.4641e-13 ; -{4201.} PBZQO2 + C108O2 = PBZ_AP08 : 3.4641e-13 ; -{4202.} PBZQO2 + PINALO2 = PBZ_AP09 : 3.4641e-13 ; -{4203.} PBZQO2 + C96CO3 = PBZ_AP10 : 3.4641e-13 ; -{4204.} PBZQO2 + NAPINAO2 = PBZ_AP11N : 3.4641e-13 ; -{4205.} PBZQO2 + NAPINBO2 = PBZ_AP12N : 3.4641e-13 ; -{4206.} PBZQO2 + NC102O2 = PBZ_AP13N : 1.4725e-12 ; -{4207.} PBZQO2 + NC101O2 = PBZ_AP14N : 1.014e-12 ; -{4208.} PBZQO2 + C96O2 = PBZ_AP15 : 3.4641e-13 ; -{4209.} PBZQO2 + C89CO3 = PBZ_AP16 : 3.4641e-13 ; -{4210.} PBZQO2 + C920O2 = PBZ_AP17 : 3.4641e-13 ; -{4211.} PBZQO2 + C97O2 = PBZ_AP18 : 3.4641e-13 ; -{4212.} PBZQO2 + C85CO3 = PBZ_AP19 : 3.4641e-13 ; -{4213.} PBZQO2 + C811CO3 = PBZ_AP20 : 3.4641e-13 ; -{4214.} PBZQO2 + C921O2 = PBZ_AP21 : 3.4641e-13 ; -{4215.} PBZQO2 + C98O2 = PBZ_AP22 : 3.4641e-13 ; -{4216.} PBZQO2 + C922O2 = PBZ_AP23 : 3.4641e-13 ; -{4217.} PBZQO2 + C85O2 = PBZ_AP24 : 3.4641e-13 ; -{4218.} PBZQO2 + C89O2 = PBZ_AP25 : 3.4641e-13 ; -{4219.} PBZQO2 + C86O2 = PBZ_AP26 : 3.4641e-13 ; -{4220.} PBZQO2 + C811O2 = PBZ_AP27 : 3.4641e-13 ; -{4221.} PBZQO2 + C810O2 = PBZ_AP28 : 3.4641e-13 ; -{4222.} PBZQO2 + C812O2 = PBZ_AP29 : 3.4641e-13 ; -{4223.} PBZQO2 + C813O2 = PBZ_AP30 : 3.4641e-13 ; -{4224.} PBZQO2 + C721CO3 = PBZ_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: MALANHYO2 -{4225.} MALANHYO2 + C10H15O2O2 = MALc_APoO3 : 3.4641e-13 ; -{4226.} MALANHYO2 + C10H15O4O2 = MALc_APoO5 : 3.4641e-13 ; -{4227.} MALANHYO2 + C10H15O6O2 = MALc_APoO7 : 1.4725e-12 ; -{4228.} MALANHYO2 + C10H15O8O2 = MALc_APoO9 : 2.1091e-12 ; -{4229.} MALANHYO2 + C10H15O10O2 = MALc_APoO11 : 2.4495e-12 ; -{4230.} MALANHYO2 + C10H15O12O2 = MALc_APoO13 : 2.4495e-12 ; -{4231.} MALANHYO2 + C10H15O3O2 = MALc_APoO4 : 3.4641e-13 ; -{4232.} MALANHYO2 + C10H15O5O2 = MALc_APoO6 : 1.014e-12 ; -{4233.} MALANHYO2 + C10H15O7O2 = MALc_APoO8 : 1.8188e-12 ; -{4234.} MALANHYO2 + C10H15O9O2 = MALc_APoO10 : 2.3639e-12 ; -{4235.} MALANHYO2 + C10H15O11O2 = MALc_APoO12 : 2.4495e-12 ; -{4236.} MALANHYO2 + C10H17O4O2 = MALc_APhO5 : 3.4641e-13 ; -{4237.} MALANHYO2 + C10H17O6O2 = MALc_APhO7 : 1.4725e-12 ; -{4238.} MALANHYO2 + C10H17O8O2 = MALc_APhO9 : 2.1091e-12 ; -{4239.} MALANHYO2 + C10H17O3O2 = MALc_APhO4 : 3.4641e-13 ; -{4240.} MALANHYO2 + C10H17O5O2 = MALc_APhO6 : 1.014e-12 ; -{4241.} MALANHYO2 + C10H17O7O2 = MALc_APhO8 : 1.8188e-12 ; -{4242.} MALANHYO2 + APINAO2 = MALc_AP01 : 3.4641e-13 ; -{4243.} MALANHYO2 + APINBO2 = MALc_AP02 : 3.4641e-13 ; -{4244.} MALANHYO2 + APINCO2 = MALc_AP03 : 3.4641e-13 ; -{4245.} MALANHYO2 + C107O2 = MALc_AP04 : 3.4641e-13 ; -{4246.} MALANHYO2 + C109O2 = MALc_AP05 : 3.4641e-13 ; -{4247.} MALANHYO2 + C106O2 = MALc_AP06 : 3.4641e-13 ; -{4248.} MALANHYO2 + C920CO3 = MALc_AP07 : 3.4641e-13 ; -{4249.} MALANHYO2 + C108O2 = MALc_AP08 : 3.4641e-13 ; -{4250.} MALANHYO2 + PINALO2 = MALc_AP09 : 3.4641e-13 ; -{4251.} MALANHYO2 + C96CO3 = MALc_AP10 : 3.4641e-13 ; -{4252.} MALANHYO2 + NAPINAO2 = MALc_AP11N : 3.4641e-13 ; -{4253.} MALANHYO2 + NAPINBO2 = MALc_AP12N : 3.4641e-13 ; -{4254.} MALANHYO2 + NC102O2 = MALc_AP13N : 1.4725e-12 ; -{4255.} MALANHYO2 + NC101O2 = MALc_AP14N : 1.014e-12 ; -{4256.} MALANHYO2 + C96O2 = MALc_AP15 : 3.4641e-13 ; -{4257.} MALANHYO2 + C89CO3 = MALc_AP16 : 3.4641e-13 ; -{4258.} MALANHYO2 + C920O2 = MALc_AP17 : 3.4641e-13 ; -{4259.} MALANHYO2 + C97O2 = MALc_AP18 : 3.4641e-13 ; -{4260.} MALANHYO2 + C85CO3 = MALc_AP19 : 3.4641e-13 ; -{4261.} MALANHYO2 + C811CO3 = MALc_AP20 : 3.4641e-13 ; -{4262.} MALANHYO2 + C921O2 = MALc_AP21 : 3.4641e-13 ; -{4263.} MALANHYO2 + C98O2 = MALc_AP22 : 3.4641e-13 ; -{4264.} MALANHYO2 + C922O2 = MALc_AP23 : 3.4641e-13 ; -{4265.} MALANHYO2 + C85O2 = MALc_AP24 : 3.4641e-13 ; -{4266.} MALANHYO2 + C89O2 = MALc_AP25 : 3.4641e-13 ; -{4267.} MALANHYO2 + C86O2 = MALc_AP26 : 3.4641e-13 ; -{4268.} MALANHYO2 + C811O2 = MALc_AP27 : 3.4641e-13 ; -{4269.} MALANHYO2 + C810O2 = MALc_AP28 : 3.4641e-13 ; -{4270.} MALANHYO2 + C812O2 = MALc_AP29 : 3.4641e-13 ; -{4271.} MALANHYO2 + C813O2 = MALc_AP30 : 3.4641e-13 ; -{4272.} MALANHYO2 + C721CO3 = MALc_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NDNPHENO2 -{4273.} NDNPHENO2 + C10H15O2O2 = NDN_APoO3 : 6.3246e-12 ; -{4274.} NDNPHENO2 + C10H15O4O2 = NDN_APoO5 : 6.3246e-12 ; -{4275.} NDNPHENO2 + C10H15O6O2 = NDN_APoO7 : 2.6884e-11 ; -{4276.} NDNPHENO2 + C10H15O8O2 = NDN_APoO9 : 3.8506e-11 ; -{4277.} NDNPHENO2 + C10H15O10O2 = NDN_APoO11 : 4.4721e-11 ; -{4278.} NDNPHENO2 + C10H15O12O2 = NDN_APoO13 : 4.4721e-11 ; -{4279.} NDNPHENO2 + C10H15O3O2 = NDN_APoO4 : 6.3246e-12 ; -{4280.} NDNPHENO2 + C10H15O5O2 = NDN_APoO6 : 1.8513e-11 ; -{4281.} NDNPHENO2 + C10H15O7O2 = NDN_APoO8 : 3.3207e-11 ; -{4282.} NDNPHENO2 + C10H15O9O2 = NDN_APoO10 : 4.3159e-11 ; -{4283.} NDNPHENO2 + C10H15O11O2 = NDN_APoO12 : 4.4721e-11 ; -{4284.} NDNPHENO2 + C10H17O4O2 = NDN_APhO5 : 6.3246e-12 ; -{4285.} NDNPHENO2 + C10H17O6O2 = NDN_APhO7 : 2.6884e-11 ; -{4286.} NDNPHENO2 + C10H17O8O2 = NDN_APhO9 : 3.8506e-11 ; -{4287.} NDNPHENO2 + C10H17O3O2 = NDN_APhO4 : 6.3246e-12 ; -{4288.} NDNPHENO2 + C10H17O5O2 = NDN_APhO6 : 1.8513e-11 ; -{4289.} NDNPHENO2 + C10H17O7O2 = NDN_APhO8 : 3.3207e-11 ; -{4290.} NDNPHENO2 + APINAO2 = NDN_AP01 : 6.3246e-12 ; -{4291.} NDNPHENO2 + APINBO2 = NDN_AP02 : 6.3246e-12 ; -{4292.} NDNPHENO2 + APINCO2 = NDN_AP03 : 6.3246e-12 ; -{4293.} NDNPHENO2 + C107O2 = NDN_AP04 : 6.3246e-12 ; -{4294.} NDNPHENO2 + C109O2 = NDN_AP05 : 6.3246e-12 ; -{4295.} NDNPHENO2 + C106O2 = NDN_AP06 : 6.3246e-12 ; -{4296.} NDNPHENO2 + C920CO3 = NDN_AP07 : 6.3246e-12 ; -{4297.} NDNPHENO2 + C108O2 = NDN_AP08 : 6.3246e-12 ; -{4298.} NDNPHENO2 + PINALO2 = NDN_AP09 : 6.3246e-12 ; -{4299.} NDNPHENO2 + C96CO3 = NDN_AP10 : 6.3246e-12 ; -{4300.} NDNPHENO2 + NAPINAO2 = NDN_AP11N : 6.3246e-12 ; -{4301.} NDNPHENO2 + NAPINBO2 = NDN_AP12N : 6.3246e-12 ; -{4302.} NDNPHENO2 + NC102O2 = NDN_AP13N : 2.6884e-11 ; -{4303.} NDNPHENO2 + NC101O2 = NDN_AP14N : 1.8513e-11 ; -{4304.} NDNPHENO2 + C96O2 = NDN_AP15 : 6.3246e-12 ; -{4305.} NDNPHENO2 + C89CO3 = NDN_AP16 : 6.3246e-12 ; -{4306.} NDNPHENO2 + C920O2 = NDN_AP17 : 6.3246e-12 ; -{4307.} NDNPHENO2 + C97O2 = NDN_AP18 : 6.3246e-12 ; -{4308.} NDNPHENO2 + C85CO3 = NDN_AP19 : 6.3246e-12 ; -{4309.} NDNPHENO2 + C811CO3 = NDN_AP20 : 6.3246e-12 ; -{4310.} NDNPHENO2 + C921O2 = NDN_AP21 : 6.3246e-12 ; -{4311.} NDNPHENO2 + C98O2 = NDN_AP22 : 6.3246e-12 ; -{4312.} NDNPHENO2 + C922O2 = NDN_AP23 : 6.3246e-12 ; -{4313.} NDNPHENO2 + C85O2 = NDN_AP24 : 6.3246e-12 ; -{4314.} NDNPHENO2 + C89O2 = NDN_AP25 : 6.3246e-12 ; -{4315.} NDNPHENO2 + C86O2 = NDN_AP26 : 6.3246e-12 ; -{4316.} NDNPHENO2 + C811O2 = NDN_AP27 : 6.3246e-12 ; -{4317.} NDNPHENO2 + C810O2 = NDN_AP28 : 6.3246e-12 ; -{4318.} NDNPHENO2 + C812O2 = NDN_AP29 : 6.3246e-12 ; -{4319.} NDNPHENO2 + C813O2 = NDN_AP30 : 6.3246e-12 ; -{4320.} NDNPHENO2 + C721CO3 = NDN_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: DNPHENO2 -{4321.} DNPHENO2 + C10H15O2O2 = DNP_APoO3 : 6.3246e-12 ; -{4322.} DNPHENO2 + C10H15O4O2 = DNP_APoO5 : 6.3246e-12 ; -{4323.} DNPHENO2 + C10H15O6O2 = DNP_APoO7 : 2.6884e-11 ; -{4324.} DNPHENO2 + C10H15O8O2 = DNP_APoO9 : 3.8506e-11 ; -{4325.} DNPHENO2 + C10H15O10O2 = DNP_APoO11 : 4.4721e-11 ; -{4326.} DNPHENO2 + C10H15O12O2 = DNP_APoO13 : 4.4721e-11 ; -{4327.} DNPHENO2 + C10H15O3O2 = DNP_APoO4 : 6.3246e-12 ; -{4328.} DNPHENO2 + C10H15O5O2 = DNP_APoO6 : 1.8513e-11 ; -{4329.} DNPHENO2 + C10H15O7O2 = DNP_APoO8 : 3.3207e-11 ; -{4330.} DNPHENO2 + C10H15O9O2 = DNP_APoO10 : 4.3159e-11 ; -{4331.} DNPHENO2 + C10H15O11O2 = DNP_APoO12 : 4.4721e-11 ; -{4332.} DNPHENO2 + C10H17O4O2 = DNP_APhO5 : 6.3246e-12 ; -{4333.} DNPHENO2 + C10H17O6O2 = DNP_APhO7 : 2.6884e-11 ; -{4334.} DNPHENO2 + C10H17O8O2 = DNP_APhO9 : 3.8506e-11 ; -{4335.} DNPHENO2 + C10H17O3O2 = DNP_APhO4 : 6.3246e-12 ; -{4336.} DNPHENO2 + C10H17O5O2 = DNP_APhO6 : 1.8513e-11 ; -{4337.} DNPHENO2 + C10H17O7O2 = DNP_APhO8 : 3.3207e-11 ; -{4338.} DNPHENO2 + APINAO2 = DNP_AP01 : 6.3246e-12 ; -{4339.} DNPHENO2 + APINBO2 = DNP_AP02 : 6.3246e-12 ; -{4340.} DNPHENO2 + APINCO2 = DNP_AP03 : 6.3246e-12 ; -{4341.} DNPHENO2 + C107O2 = DNP_AP04 : 6.3246e-12 ; -{4342.} DNPHENO2 + C109O2 = DNP_AP05 : 6.3246e-12 ; -{4343.} DNPHENO2 + C106O2 = DNP_AP06 : 6.3246e-12 ; -{4344.} DNPHENO2 + C920CO3 = DNP_AP07 : 6.3246e-12 ; -{4345.} DNPHENO2 + C108O2 = DNP_AP08 : 6.3246e-12 ; -{4346.} DNPHENO2 + PINALO2 = DNP_AP09 : 6.3246e-12 ; -{4347.} DNPHENO2 + C96CO3 = DNP_AP10 : 6.3246e-12 ; -{4348.} DNPHENO2 + NAPINAO2 = DNP_AP11N : 6.3246e-12 ; -{4349.} DNPHENO2 + NAPINBO2 = DNP_AP12N : 6.3246e-12 ; -{4350.} DNPHENO2 + NC102O2 = DNP_AP13N : 2.6884e-11 ; -{4351.} DNPHENO2 + NC101O2 = DNP_AP14N : 1.8513e-11 ; -{4352.} DNPHENO2 + C96O2 = DNP_AP15 : 6.3246e-12 ; -{4353.} DNPHENO2 + C89CO3 = DNP_AP16 : 6.3246e-12 ; -{4354.} DNPHENO2 + C920O2 = DNP_AP17 : 6.3246e-12 ; -{4355.} DNPHENO2 + C97O2 = DNP_AP18 : 6.3246e-12 ; -{4356.} DNPHENO2 + C85CO3 = DNP_AP19 : 6.3246e-12 ; -{4357.} DNPHENO2 + C811CO3 = DNP_AP20 : 6.3246e-12 ; -{4358.} DNPHENO2 + C921O2 = DNP_AP21 : 6.3246e-12 ; -{4359.} DNPHENO2 + C98O2 = DNP_AP22 : 6.3246e-12 ; -{4360.} DNPHENO2 + C922O2 = DNP_AP23 : 6.3246e-12 ; -{4361.} DNPHENO2 + C85O2 = DNP_AP24 : 6.3246e-12 ; -{4362.} DNPHENO2 + C89O2 = DNP_AP25 : 6.3246e-12 ; -{4363.} DNPHENO2 + C86O2 = DNP_AP26 : 6.3246e-12 ; -{4364.} DNPHENO2 + C811O2 = DNP_AP27 : 6.3246e-12 ; -{4365.} DNPHENO2 + C810O2 = DNP_AP28 : 6.3246e-12 ; -{4366.} DNPHENO2 + C812O2 = DNP_AP29 : 6.3246e-12 ; -{4367.} DNPHENO2 + C813O2 = DNP_AP30 : 6.3246e-12 ; -{4368.} DNPHENO2 + C721CO3 = DNP_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: HOCH2CO3 -{4369.} HOCH2CO3 + C10H15O2O2 = C2c_APoO3 : 3.4641e-13 ; -{4370.} HOCH2CO3 + C10H15O4O2 = C2c_APoO5 : 3.4641e-13 ; -{4371.} HOCH2CO3 + C10H15O6O2 = C2c_APoO7 : 1.4725e-12 ; -{4372.} HOCH2CO3 + C10H15O8O2 = C2c_APoO9 : 2.1091e-12 ; -{4373.} HOCH2CO3 + C10H15O10O2 = C2c_APoO11 : 2.4495e-12 ; -{4374.} HOCH2CO3 + C10H15O12O2 = C2c_APoO13 : 2.4495e-12 ; -{4375.} HOCH2CO3 + C10H15O3O2 = C2c_APoO4 : 3.4641e-13 ; -{4376.} HOCH2CO3 + C10H15O5O2 = C2c_APoO6 : 1.014e-12 ; -{4377.} HOCH2CO3 + C10H15O7O2 = C2c_APoO8 : 1.8188e-12 ; -{4378.} HOCH2CO3 + C10H15O9O2 = C2c_APoO10 : 2.3639e-12 ; -{4379.} HOCH2CO3 + C10H15O11O2 = C2c_APoO12 : 2.4495e-12 ; -{4380.} HOCH2CO3 + C10H17O4O2 = C2c_APhO5 : 3.4641e-13 ; -{4381.} HOCH2CO3 + C10H17O6O2 = C2c_APhO7 : 1.4725e-12 ; -{4382.} HOCH2CO3 + C10H17O8O2 = C2c_APhO9 : 2.1091e-12 ; -{4383.} HOCH2CO3 + C10H17O3O2 = C2c_APhO4 : 3.4641e-13 ; -{4384.} HOCH2CO3 + C10H17O5O2 = C2c_APhO6 : 1.014e-12 ; -{4385.} HOCH2CO3 + C10H17O7O2 = C2c_APhO8 : 1.8188e-12 ; -{4386.} HOCH2CO3 + APINAO2 = C2c_AP01 : 3.4641e-13 ; -{4387.} HOCH2CO3 + APINBO2 = C2c_AP02 : 3.4641e-13 ; -{4388.} HOCH2CO3 + APINCO2 = C2c_AP03 : 3.4641e-13 ; -{4389.} HOCH2CO3 + C107O2 = C2c_AP04 : 3.4641e-13 ; -{4390.} HOCH2CO3 + C109O2 = C2c_AP05 : 3.4641e-13 ; -{4391.} HOCH2CO3 + C106O2 = C2c_AP06 : 3.4641e-13 ; -{4392.} HOCH2CO3 + C920CO3 = C2c_AP07 : 3.4641e-13 ; -{4393.} HOCH2CO3 + C108O2 = C2c_AP08 : 3.4641e-13 ; -{4394.} HOCH2CO3 + PINALO2 = C2c_AP09 : 3.4641e-13 ; -{4395.} HOCH2CO3 + C96CO3 = C2c_AP10 : 3.4641e-13 ; -{4396.} HOCH2CO3 + NAPINAO2 = C2c_AP11N : 3.4641e-13 ; -{4397.} HOCH2CO3 + NAPINBO2 = C2c_AP12N : 3.4641e-13 ; -{4398.} HOCH2CO3 + NC102O2 = C2c_AP13N : 1.4725e-12 ; -{4399.} HOCH2CO3 + NC101O2 = C2c_AP14N : 1.014e-12 ; -{4400.} HOCH2CO3 + C96O2 = C2c_AP15 : 3.4641e-13 ; -{4401.} HOCH2CO3 + C89CO3 = C2c_AP16 : 3.4641e-13 ; -{4402.} HOCH2CO3 + C920O2 = C2c_AP17 : 3.4641e-13 ; -{4403.} HOCH2CO3 + C97O2 = C2c_AP18 : 3.4641e-13 ; -{4404.} HOCH2CO3 + C85CO3 = C2c_AP19 : 3.4641e-13 ; -{4405.} HOCH2CO3 + C811CO3 = C2c_AP20 : 3.4641e-13 ; -{4406.} HOCH2CO3 + C921O2 = C2c_AP21 : 3.4641e-13 ; -{4407.} HOCH2CO3 + C98O2 = C2c_AP22 : 3.4641e-13 ; -{4408.} HOCH2CO3 + C922O2 = C2c_AP23 : 3.4641e-13 ; -{4409.} HOCH2CO3 + C85O2 = C2c_AP24 : 3.4641e-13 ; -{4410.} HOCH2CO3 + C89O2 = C2c_AP25 : 3.4641e-13 ; -{4411.} HOCH2CO3 + C86O2 = C2c_AP26 : 3.4641e-13 ; -{4412.} HOCH2CO3 + C811O2 = C2c_AP27 : 3.4641e-13 ; -{4413.} HOCH2CO3 + C810O2 = C2c_AP28 : 3.4641e-13 ; -{4414.} HOCH2CO3 + C812O2 = C2c_AP29 : 3.4641e-13 ; -{4415.} HOCH2CO3 + C813O2 = C2c_AP30 : 3.4641e-13 ; -{4416.} HOCH2CO3 + C721CO3 = C2c_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C5CO2OHCO3 -{4417.} C5CO2OHCO3 + C10H15O2O2 = C5a_APoO3 : 2.0635e-12 ; -{4418.} C5CO2OHCO3 + C10H15O4O2 = C5a_APoO5 : 2.0635e-12 ; -{4419.} C5CO2OHCO3 + C10H15O6O2 = C5a_APoO7 : 8.7712e-12 ; -{4420.} C5CO2OHCO3 + C10H15O8O2 = C5a_APoO9 : 1.2563e-11 ; -{4421.} C5CO2OHCO3 + C10H15O10O2 = C5a_APoO11 : 1.4591e-11 ; -{4422.} C5CO2OHCO3 + C10H15O12O2 = C5a_APoO13 : 1.4591e-11 ; -{4423.} C5CO2OHCO3 + C10H15O3O2 = C5a_APoO4 : 2.0635e-12 ; -{4424.} C5CO2OHCO3 + C10H15O5O2 = C5a_APoO6 : 6.0401e-12 ; -{4425.} C5CO2OHCO3 + C10H15O7O2 = C5a_APoO8 : 1.0834e-11 ; -{4426.} C5CO2OHCO3 + C10H15O9O2 = C5a_APoO10 : 1.4081e-11 ; -{4427.} C5CO2OHCO3 + C10H15O11O2 = C5a_APoO12 : 1.4591e-11 ; -{4428.} C5CO2OHCO3 + C10H17O4O2 = C5a_APhO5 : 2.0635e-12 ; -{4429.} C5CO2OHCO3 + C10H17O6O2 = C5a_APhO7 : 8.7712e-12 ; -{4430.} C5CO2OHCO3 + C10H17O8O2 = C5a_APhO9 : 1.2563e-11 ; -{4431.} C5CO2OHCO3 + C10H17O3O2 = C5a_APhO4 : 2.0635e-12 ; -{4432.} C5CO2OHCO3 + C10H17O5O2 = C5a_APhO6 : 6.0401e-12 ; -{4433.} C5CO2OHCO3 + C10H17O7O2 = C5a_APhO8 : 1.0834e-11 ; -{4434.} C5CO2OHCO3 + APINAO2 = C5a_AP01 : 2.0635e-12 ; -{4435.} C5CO2OHCO3 + APINBO2 = C5a_AP02 : 2.0635e-12 ; -{4436.} C5CO2OHCO3 + APINCO2 = C5a_AP03 : 2.0635e-12 ; -{4437.} C5CO2OHCO3 + C107O2 = C5a_AP04 : 2.0635e-12 ; -{4438.} C5CO2OHCO3 + C109O2 = C5a_AP05 : 2.0635e-12 ; -{4439.} C5CO2OHCO3 + C106O2 = C5a_AP06 : 2.0635e-12 ; -{4440.} C5CO2OHCO3 + C920CO3 = C5a_AP07 : 2.0635e-12 ; -{4441.} C5CO2OHCO3 + C108O2 = C5a_AP08 : 2.0635e-12 ; -{4442.} C5CO2OHCO3 + PINALO2 = C5a_AP09 : 2.0635e-12 ; -{4443.} C5CO2OHCO3 + C96CO3 = C5a_AP10 : 2.0635e-12 ; -{4444.} C5CO2OHCO3 + NAPINAO2 = C5a_AP11N : 2.0635e-12 ; -{4445.} C5CO2OHCO3 + NAPINBO2 = C5a_AP12N : 2.0635e-12 ; -{4446.} C5CO2OHCO3 + NC102O2 = C5a_AP13N : 8.7712e-12 ; -{4447.} C5CO2OHCO3 + NC101O2 = C5a_AP14N : 6.0401e-12 ; -{4448.} C5CO2OHCO3 + C96O2 = C5a_AP15 : 2.0635e-12 ; -{4449.} C5CO2OHCO3 + C89CO3 = C5a_AP16 : 2.0635e-12 ; -{4450.} C5CO2OHCO3 + C920O2 = C5a_AP17 : 2.0635e-12 ; -{4451.} C5CO2OHCO3 + C97O2 = C5a_AP18 : 2.0635e-12 ; -{4452.} C5CO2OHCO3 + C85CO3 = C5a_AP19 : 2.0635e-12 ; -{4453.} C5CO2OHCO3 + C811CO3 = C5a_AP20 : 2.0635e-12 ; -{4454.} C5CO2OHCO3 + C921O2 = C5a_AP21 : 2.0635e-12 ; -{4455.} C5CO2OHCO3 + C98O2 = C5a_AP22 : 2.0635e-12 ; -{4456.} C5CO2OHCO3 + C922O2 = C5a_AP23 : 2.0635e-12 ; -{4457.} C5CO2OHCO3 + C85O2 = C5a_AP24 : 2.0635e-12 ; -{4458.} C5CO2OHCO3 + C89O2 = C5a_AP25 : 2.0635e-12 ; -{4459.} C5CO2OHCO3 + C86O2 = C5a_AP26 : 2.0635e-12 ; -{4460.} C5CO2OHCO3 + C811O2 = C5a_AP27 : 2.0635e-12 ; -{4461.} C5CO2OHCO3 + C810O2 = C5a_AP28 : 2.0635e-12 ; -{4462.} C5CO2OHCO3 + C812O2 = C5a_AP29 : 2.0635e-12 ; -{4463.} C5CO2OHCO3 + C813O2 = C5a_AP30 : 2.0635e-12 ; -{4464.} C5CO2OHCO3 + C721CO3 = C5a_AP31 : 2.0635e-12 ; -# inter-VOC ROOR formation: C4CO2DBCO3 -{4465.} C4CO2DBCO3 + C10H15O2O2 = C4a_APoO3 : 3.4641e-13 ; -{4466.} C4CO2DBCO3 + C10H15O4O2 = C4a_APoO5 : 3.4641e-13 ; -{4467.} C4CO2DBCO3 + C10H15O6O2 = C4a_APoO7 : 1.4725e-12 ; -{4468.} C4CO2DBCO3 + C10H15O8O2 = C4a_APoO9 : 2.1091e-12 ; -{4469.} C4CO2DBCO3 + C10H15O10O2 = C4a_APoO11 : 2.4495e-12 ; -{4470.} C4CO2DBCO3 + C10H15O12O2 = C4a_APoO13 : 2.4495e-12 ; -{4471.} C4CO2DBCO3 + C10H15O3O2 = C4a_APoO4 : 3.4641e-13 ; -{4472.} C4CO2DBCO3 + C10H15O5O2 = C4a_APoO6 : 1.014e-12 ; -{4473.} C4CO2DBCO3 + C10H15O7O2 = C4a_APoO8 : 1.8188e-12 ; -{4474.} C4CO2DBCO3 + C10H15O9O2 = C4a_APoO10 : 2.3639e-12 ; -{4475.} C4CO2DBCO3 + C10H15O11O2 = C4a_APoO12 : 2.4495e-12 ; -{4476.} C4CO2DBCO3 + C10H17O4O2 = C4a_APhO5 : 3.4641e-13 ; -{4477.} C4CO2DBCO3 + C10H17O6O2 = C4a_APhO7 : 1.4725e-12 ; -{4478.} C4CO2DBCO3 + C10H17O8O2 = C4a_APhO9 : 2.1091e-12 ; -{4479.} C4CO2DBCO3 + C10H17O3O2 = C4a_APhO4 : 3.4641e-13 ; -{4480.} C4CO2DBCO3 + C10H17O5O2 = C4a_APhO6 : 1.014e-12 ; -{4481.} C4CO2DBCO3 + C10H17O7O2 = C4a_APhO8 : 1.8188e-12 ; -{4482.} C4CO2DBCO3 + APINAO2 = C4a_AP01 : 3.4641e-13 ; -{4483.} C4CO2DBCO3 + APINBO2 = C4a_AP02 : 3.4641e-13 ; -{4484.} C4CO2DBCO3 + APINCO2 = C4a_AP03 : 3.4641e-13 ; -{4485.} C4CO2DBCO3 + C107O2 = C4a_AP04 : 3.4641e-13 ; -{4486.} C4CO2DBCO3 + C109O2 = C4a_AP05 : 3.4641e-13 ; -{4487.} C4CO2DBCO3 + C106O2 = C4a_AP06 : 3.4641e-13 ; -{4488.} C4CO2DBCO3 + C920CO3 = C4a_AP07 : 3.4641e-13 ; -{4489.} C4CO2DBCO3 + C108O2 = C4a_AP08 : 3.4641e-13 ; -{4490.} C4CO2DBCO3 + PINALO2 = C4a_AP09 : 3.4641e-13 ; -{4491.} C4CO2DBCO3 + C96CO3 = C4a_AP10 : 3.4641e-13 ; -{4492.} C4CO2DBCO3 + NAPINAO2 = C4a_AP11N : 3.4641e-13 ; -{4493.} C4CO2DBCO3 + NAPINBO2 = C4a_AP12N : 3.4641e-13 ; -{4494.} C4CO2DBCO3 + NC102O2 = C4a_AP13N : 1.4725e-12 ; -{4495.} C4CO2DBCO3 + NC101O2 = C4a_AP14N : 1.014e-12 ; -{4496.} C4CO2DBCO3 + C96O2 = C4a_AP15 : 3.4641e-13 ; -{4497.} C4CO2DBCO3 + C89CO3 = C4a_AP16 : 3.4641e-13 ; -{4498.} C4CO2DBCO3 + C920O2 = C4a_AP17 : 3.4641e-13 ; -{4499.} C4CO2DBCO3 + C97O2 = C4a_AP18 : 3.4641e-13 ; -{4500.} C4CO2DBCO3 + C85CO3 = C4a_AP19 : 3.4641e-13 ; -{4501.} C4CO2DBCO3 + C811CO3 = C4a_AP20 : 3.4641e-13 ; -{4502.} C4CO2DBCO3 + C921O2 = C4a_AP21 : 3.4641e-13 ; -{4503.} C4CO2DBCO3 + C98O2 = C4a_AP22 : 3.4641e-13 ; -{4504.} C4CO2DBCO3 + C922O2 = C4a_AP23 : 3.4641e-13 ; -{4505.} C4CO2DBCO3 + C85O2 = C4a_AP24 : 3.4641e-13 ; -{4506.} C4CO2DBCO3 + C89O2 = C4a_AP25 : 3.4641e-13 ; -{4507.} C4CO2DBCO3 + C86O2 = C4a_AP26 : 3.4641e-13 ; -{4508.} C4CO2DBCO3 + C811O2 = C4a_AP27 : 3.4641e-13 ; -{4509.} C4CO2DBCO3 + C810O2 = C4a_AP28 : 3.4641e-13 ; -{4510.} C4CO2DBCO3 + C812O2 = C4a_AP29 : 3.4641e-13 ; -{4511.} C4CO2DBCO3 + C813O2 = C4a_AP30 : 3.4641e-13 ; -{4512.} C4CO2DBCO3 + C721CO3 = C4a_AP31 : 3.4641e-13 ; - - -# PRAM finished \ No newline at end of file diff --git a/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_nint_scheme.dat b/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.kpp similarity index 77% rename from PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_nint_scheme.dat rename to PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.kpp index f9e9c2ce..1f48413c 100644 --- a/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_nint_scheme.dat +++ b/PyCHAM/input/auto_call_test/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.kpp @@ -1878,16 +1878,11 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {45.} HO2NO2 = HO2 + NO2 : KMT10 ; {46.} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; {47.} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; -# note that APINOOA reactions are contained below in PRAM, -# with adjustments made to branching ratios to accommodate -# the PRAM reaction {48.} APINENE + O3 = APINOOA : 8.05D-16*EXP(-640/TEMP)*0.6 ; {49.} APINENE + O3 = APINOOB : 8.05D-16*EXP(-640/TEMP)*0.4 ; -# note that branching ratios are adjusted to allow for the -# APINENE reaction(s) in PRAM -{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.558 ; -{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.344 ; -{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.073 ; +{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.572 ; +{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.353 ; +{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.075 ; {53.} CL + CH4 = CH3O2 : 6.6D-12*EXP(-1240/TEMP) ; {54.} OH + CH4 = CH3O2 : 1.85D-12*EXP(-1690/TEMP) ; {55.} BENZENE + OH = BZBIPERO2 : 2.3D-12*EXP(-190/TEMP)*0.352 ; @@ -3066,79 +3061,79 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {7.} PHENO2 = C5_RO2_O7 + CO: 0.25 ; #Autoxidation: RO2 -> H-shift + O2 addition -> RO2 -{8.} BZo_RO2_O7 = BZo_RO2_O9 : 1.5; -{9.} BZo_RO2_O9 = BZo_RO2_O11 : 0.45; -{10.} BZeo_RO2_O6 = BZeo_RO2_O8 : 0.1; -{11.} BZeo_RO2_O8 = BZeo_RO2_O10 : 0.01; +{8.} BZo_RO2_O7 = BZo_RO2_O9 : 1.5; +{9.} BZo_RO2_O9 = BZo_RO2_O11 : 0.45; +{10.} BZeo_RO2_O6 = BZeo_RO2_O8 : 0.1; +{11.} BZeo_RO2_O8 = BZeo_RO2_O10 : 0.01; #Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 -{12.} BZo_RO2_O7 + NO = BZo_O5_NO3 : KRO2NO*0.009 ; -{13.} BZo_RO2_O9 + NO = BZo_O7_NO3 : KRO2NO*0.005 ; -{14.} BZo_RO2_O11 + NO = BZo_O9_NO3 : KRO2NO*0.12 ; -{15.} BZeo_RO2_O6 + NO = BZeo_O4_NO3 : KRO2NO*0.002 ; -{16.} BZeo_RO2_O8 + NO = BZeo_O6_NO3 : KRO2NO*0.006 ; -{17.} BZeo_RO2_O10 + NO = BZeo_O8_NO3 : KRO2NO*0.01 ; -{18.} C5_RO2_O6 + NO = C5e_O4_NO3 : KRO2NO*0.04 ; -{19.} C5_RO2_O7 + NO = C5_O5_NO3 : KRO2NO*0.004 ; -{20.} C5_RO2_O8 + NO = C5e_O6_NO3 : KRO2NO*0.008 ; -{21.} C5_RO2_O9 + NO = C5_O7_NO3 : KRO2NO*0.02 ; -{22.} C5_RO2_O10 + NO = C5e_O8_NO3 : KRO2NO*0.02 ; +{12.} BZo_RO2_O7 + NO = BZo_O5_NO3 : KRO2NO*0.009 ; +{13.} BZo_RO2_O9 + NO = BZo_O7_NO3 : KRO2NO*0.005 ; +{14.} BZo_RO2_O11 + NO = BZo_O9_NO3 : KRO2NO*0.12 ; +{15.} BZeo_RO2_O6 + NO = BZeo_O4_NO3 : KRO2NO*0.002 ; +{16.} BZeo_RO2_O8 + NO = BZeo_O6_NO3 : KRO2NO*0.006 ; +{17.} BZeo_RO2_O10 + NO = BZeo_O8_NO3 : KRO2NO*0.01 ; +{18.} C5_RO2_O6 + NO = C5e_O4_NO3 : KRO2NO*0.04 ; +{19.} C5_RO2_O7 + NO = C5_O5_NO3 : KRO2NO*0.004 ; +{20.} C5_RO2_O8 + NO = C5e_O6_NO3 : KRO2NO*0.008 ; +{21.} C5_RO2_O9 + NO = C5_O7_NO3 : KRO2NO*0.02 ; +{22.} C5_RO2_O10 + NO = C5e_O8_NO3 : KRO2NO*0.02 ; #Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO ( + NO2?!) # simply replace "2" in the name to get back to the old equations -{23.} BZo_RO2_O7 + NO = BZo2_RO_O6 + NO2 : KRO2NO*0.897 ; -{24.} BZo_RO2_O9 + NO = BZo2_RO_O8 + NO2 : KRO2NO*0.978 ; -{25.} BZo_RO2_O11 + NO = BZo2_RO_O10 + NO2 : KRO2NO*0.93 ; -{26.} BZeo_RO2_O6 + NO = BZeo2_RO_O5 + NO2 : KRO2NO*0.898 ; -{27.} BZeo_RO2_O8 + NO = BZeo2_RO_O7 + NO2 : KRO2NO*0.894 ; -{28.} BZeo_RO2_O10 + NO = BZeo2_RO_O9 + NO2 : KRO2NO*0.59 ; -{xx.} C5_RO2_O6 + NO = C5_RO_O5 + NO2 : KRO2NO*0.96 ; -{xx.} C5_RO2_O7 + NO = C5_RO_O6 + NO2 : KRO2NO*0.998 ; -{xx.} C5_RO2_O8 + NO = C5_RO_O7 + NO2 : KRO2NO*0.996 ; -{xx.} C5_RO2_O9 + NO = C5_RO_O8 + NO2 : KRO2NO*0.98 ; -{xx.} C5_RO2_O10 + NO = C5_RO_O9 + NO2 : KRO2NO*0.98 ; +{23.} BZo_RO2_O7 + NO = BZo2_RO_O6 + NO2 : KRO2NO*0.897 ; +{24.} BZo_RO2_O9 + NO = BZo2_RO_O8 + NO2 : KRO2NO*0.978 ; +{25.} BZo_RO2_O11 + NO = BZo2_RO_O10 + NO2 : KRO2NO*0.93 ; +{26.} BZeo_RO2_O6 + NO = BZeo2_RO_O5 + NO2 : KRO2NO*0.898 ; +{27.} BZeo_RO2_O8 + NO = BZeo2_RO_O7 + NO2 : KRO2NO*0.894 ; +{28.} BZeo_RO2_O10 + NO = BZeo2_RO_O9 + NO2 : KRO2NO*0.59 ; +{xx.} C5_RO2_O6 + NO = C5_RO_O5 + NO2 : KRO2NO*0.96 ; +{xx.} C5_RO2_O7 + NO = C5_RO_O6 + NO2 : KRO2NO*0.998 ; +{xx.} C5_RO2_O8 + NO = C5_RO_O7 + NO2 : KRO2NO*0.996 ; +{xx.} C5_RO2_O9 + NO = C5_RO_O8 + NO2 : KRO2NO*0.98 ; +{xx.} C5_RO2_O10 + NO = C5_RO_O9 + NO2 : KRO2NO*0.98 ; #RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo2_RO_O6 = BZeo_RO2_O8 : KDEC*0.90 ; -{866.} BZo2_RO_O8 = BZeo_RO2_O10 : KDEC*0.85 ; -{867.} BZeo2_RO_O5 = BZo_RO2_O7 : KDEC*0.90 ; -{868.} BZeo2_RO_O7 = BZo_RO2_O9 : KDEC*0.90 ; -{869.} BZeo2_RO_O9 = BZo_RO2_O11 : KDEC*0.40 ; -{xxx.} C5_RO_O5 = C5_RO2_O7 : KDEC*0.90 ; -{xxx.} C5_RO_O6 = C5_RO2_O8 : KDEC*0.90 ; -{xxx.} C5_RO_O7 = C5_RO2_O9 : KDEC*0.85 ; -{xxx.} C5_RO_O8 = C5_RO2_O10 : KDEC*0.70 ; +{865.} BZo2_RO_O6 = BZeo_RO2_O8 : KDEC*0.90 ; +{866.} BZo2_RO_O8 = BZeo_RO2_O10 : KDEC*0.85 ; +{867.} BZeo2_RO_O5 = BZo_RO2_O7 : KDEC*0.90 ; +{868.} BZeo2_RO_O7 = BZo_RO2_O9 : KDEC*0.90 ; +{869.} BZeo2_RO_O9 = BZo_RO2_O11 : KDEC*0.40 ; +{xxx.} C5_RO_O5 = C5_RO2_O7 : KDEC*0.90 ; +{xxx.} C5_RO_O6 = C5_RO2_O8 : KDEC*0.90 ; +{xxx.} C5_RO_O7 = C5_RO2_O9 : KDEC*0.85 ; +{xxx.} C5_RO_O8 = C5_RO2_O10 : KDEC*0.70 ; #Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo2_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.05 ; -{871.} BZo2_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.10 ; -{872.} BZo2_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.60 ; -{872.} BZo2_RO_O10 = BZo_RCO_O8_O + HO2 : KDEC*0.35 ; -{873.} BZeo2_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.05 ; -{874.} BZeo2_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.05 ; -{875.} BZeo2_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.55 ; -{xxx.} C5_RO_O5 = C5e_O4_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = C5_O5_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = C5e_O6_O + HO2 : KDEC*0.10 ; -{xxx.} C5_RO_O8 = C5_O7_O + HO2 : KDEC*0.25 ; -{xxx.} C5_RO_O9 = C5e_O8_O + HO2 : KDEC*0.50 ; -{xxx.} C5_RO_O9 = C5_O7_O + HO2 : KDEC*0.45 ; +{870.} BZo2_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.05 ; +{871.} BZo2_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.10 ; +{872.} BZo2_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.60 ; +{872.} BZo2_RO_O10 = BZo_RCO_O8_O + HO2 : KDEC*0.35 ; +{873.} BZeo2_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.05 ; +{874.} BZeo2_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.05 ; +{875.} BZeo2_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.55 ; +{xxx.} C5_RO_O5 = C5e_O4_O + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O6 = C5_O5_O + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O7 = C5e_O6_O + HO2 : KDEC*0.10 ; +{xxx.} C5_RO_O8 = C5_O7_O + HO2 : KDEC*0.25 ; +{xxx.} C5_RO_O9 = C5e_O8_O + HO2 : KDEC*0.50 ; +{xxx.} C5_RO_O9 = C5_O7_O + HO2 : KDEC*0.45 ; #RO fragmentation: RO -> fragdummy -{876.} BZo2_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{877.} BZo2_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{878.} BZo2_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{879.} BZeo2_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{880.} BZeo2_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{881.} BZeo2_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O5 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O8 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O9 = MALDIAL + CO + HO2 : KDEC*0.05 ; +{876.} BZo2_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; +{877.} BZo2_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; +{878.} BZo2_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; +{879.} BZeo2_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; +{880.} BZeo2_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; +{881.} BZeo2_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O5 = MALDIAL + CO + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O6 = MALDIAL + CO + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O7 = MALDIAL + CO + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O8 = MALDIAL + CO + HO2 : KDEC*0.05 ; +{xxx.} C5_RO_O9 = MALDIAL + CO + HO2 : KDEC*0.05 ; @@ -3148,944 +3143,944 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) #Peroxy radicals reacting with NO to form RCHO: -> RO2 + NO -> RCHO + NO2 + HO2 #more detailed RO2 + NO -> RO + NO2; fast addition of O2 then: RCHO + HO2 -{29.} BZo_RO2_O7 + NO = BZo_O5_O + NO2 + HO2 : KRO2NO*0.1 ; -{30.} BZo_RO2_O9 + NO = BZo_O7_O + NO2 + HO2 : KRO2NO*0.02 ; -{31.} BZo_RO2_O11 + NO = BZo_O9_O + NO2 + HO2 : KRO2NO*0.03 ; -{32.} BZeo_RO2_O6 + NO = BZeo_O4_O + NO2 + HO2 : KRO2NO*0.1 ; -{33.} BZeo_RO2_O8 + NO = BZeo_O6_O + NO2 + HO2 : KRO2NO*0.1 ; -{34.} BZeo_RO2_O10 + NO = BZeo_O8_O + NO2 + HO2 : KRO2NO*0.4 ; +{29.} BZo_RO2_O7 + NO = BZo_O5_O + NO2 + HO2 : KRO2NO*0.1 ; +{30.} BZo_RO2_O9 + NO = BZo_O7_O + NO2 + HO2 : KRO2NO*0.02 ; +{31.} BZo_RO2_O11 + NO = BZo_O9_O + NO2 + HO2 : KRO2NO*0.03 ; +{32.} BZeo_RO2_O6 + NO = BZeo_O4_O + NO2 + HO2 : KRO2NO*0.1 ; +{33.} BZeo_RO2_O8 + NO = BZeo_O6_O + NO2 + HO2 : KRO2NO*0.1 ; +{34.} BZeo_RO2_O10 + NO = BZeo_O8_O + NO2 + HO2 : KRO2NO*0.4 ; #Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH -{35.} BZo_RO2_O7 + HO2 = BZo_O5_OOH : KRO2HO2*0.77*0.01 ; -{36.} BZo_RO2_O9 + HO2 = BZo_O7_OOH : KRO2HO2*0.77*0.06 ; -{37.} BZo_RO2_O11 + HO2 = BZo_O9_OOH : KRO2HO2*0.77*0.2 ; -{38.} BZeo_RO2_O6 + HO2 = BZeo_O4_OOH : KRO2HO2*0.77*0.6 ; -{39.} BZeo_RO2_O8 + HO2 = BZeo_O6_OOH : KRO2HO2*0.77*0.04 ; -{40.} BZeo_RO2_O10 + HO2 = BZeo_O8_OOH : KRO2HO2*0.77*0.55 ; -{41.} C5_RO2_O6 + HO2 = C5e_O4_OOH : KRO2HO2*0.706*0.005 ; -{42.} C5_RO2_O7 + HO2 = C5_O5_OOH : KRO2HO2*0.706*0.3 ; -{43.} C5_RO2_O8 + HO2 = C5e_O6_OOH : KRO2HO2*0.706*0.6 ; -{44.} C5_RO2_O9 + HO2 = C5_O7_OOH : KRO2HO2*0.706*0.1 ; -{45.} C5_RO2_O10 + HO2 = C5e_O8_OOH : KRO2HO2*0.706*0.6 ; +{35.} BZo_RO2_O7 + HO2 = BZo_O5_OOH : KRO2HO2*0.77*0.01 ; +{36.} BZo_RO2_O9 + HO2 = BZo_O7_OOH : KRO2HO2*0.77*0.06 ; +{37.} BZo_RO2_O11 + HO2 = BZo_O9_OOH : KRO2HO2*0.77*0.2 ; +{38.} BZeo_RO2_O6 + HO2 = BZeo_O4_OOH : KRO2HO2*0.77*0.6 ; +{39.} BZeo_RO2_O8 + HO2 = BZeo_O6_OOH : KRO2HO2*0.77*0.04 ; +{40.} BZeo_RO2_O10 + HO2 = BZeo_O8_OOH : KRO2HO2*0.77*0.55 ; +{41.} C5_RO2_O6 + HO2 = C5e_O4_OOH : KRO2HO2*0.706*0.005 ; +{42.} C5_RO2_O7 + HO2 = C5_O5_OOH : KRO2HO2*0.706*0.3 ; +{43.} C5_RO2_O8 + HO2 = C5e_O6_OOH : KRO2HO2*0.706*0.6 ; +{44.} C5_RO2_O9 + HO2 = C5_O7_OOH : KRO2HO2*0.706*0.1 ; +{45.} C5_RO2_O10 + HO2 = C5e_O8_OOH : KRO2HO2*0.706*0.6 ; #RO2 reacting with sum of RO2s forming alkoxy radical by O removal: #RO2* + sum(RO2) -> RO* -{46.} BZo_RO2_O7 = BZo_RO_O6 : RO2*2.62e-11*0.6*0.4; -{47.} BZo_RO2_O9 = BZo_RO_O8 : RO2*5.38e-11*0.6*0.4; -{48.} BZo_RO2_O11 = BZo_RO_O10 : RO2*8.14e-11*0.6*0.4; -{49.} BZeo_RO2_O6 = BZeo_RO_O5 : RO2*1.24e-11*0.6*0.4; -{50.} BZeo_RO2_O8 = BZeo_RO_O7 : RO2*4e-11*0.6*0.4; -{51.} BZeo_RO2_O10 = BZeo_RO_O9 : RO2*6.76e-11*0.6*0.4; +{46.} BZo_RO2_O7 = BZo_RO_O6 : RO2*2.62e-11*0.6*0.4; +{47.} BZo_RO2_O9 = BZo_RO_O8 : RO2*5.38e-11*0.6*0.4; +{48.} BZo_RO2_O11 = BZo_RO_O10 : RO2*8.14e-11*0.6*0.4; +{49.} BZeo_RO2_O6 = BZeo_RO_O5 : RO2*1.24e-11*0.6*0.4; +{50.} BZeo_RO2_O8 = BZeo_RO_O7 : RO2*4e-11*0.6*0.4; +{51.} BZeo_RO2_O10 = BZeo_RO_O9 : RO2*6.76e-11*0.6*0.4; #RO2 reacting with HO2 forming RO + O2 + OH: #RO2* + HO2 -> RO* + O2 + OH -{52.} BZo_RO2_O7 + HO2 = BZo_RO_O6 + OH : KRO2HO2*0.99*0.77; -{53.} BZo_RO2_O9 + HO2 = BZo_RO_O8 + OH: KRO2HO2*0.92*0.77; -{54.} BZo_RO2_O11 + HO2 = BZo_RO_O10 + OH: KRO2HO2*0.85*0.77; -{55.} BZeo_RO2_O6 + HO2 = BZeo_RO_O5 + OH: KRO2HO2*0.4*0.77; -{56.} BZeo_RO2_O8 + HO2 = BZeo_RO_O7 + OH: KRO2HO2*0.98*0.77; -{57.} BZeo_RO2_O10 + HO2 = BZeo_RO_O9 + OH: KRO2HO2*0.45*0.77; -{58.} C5_RO2_O6 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.995*0.77; -{59.} C5_RO2_O7 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{60.} C5_RO2_O8 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{61.} C5_RO2_O9 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.9*0.77; -{62.} C5_RO2_O10 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; +{52.} BZo_RO2_O7 + HO2 = BZo_RO_O6 + OH : KRO2HO2*0.99*0.77; +{53.} BZo_RO2_O9 + HO2 = BZo_RO_O8 + OH: KRO2HO2*0.92*0.77; +{54.} BZo_RO2_O11 + HO2 = BZo_RO_O10 + OH: KRO2HO2*0.85*0.77; +{55.} BZeo_RO2_O6 + HO2 = BZeo_RO_O5 + OH: KRO2HO2*0.4*0.77; +{56.} BZeo_RO2_O8 + HO2 = BZeo_RO_O7 + OH: KRO2HO2*0.98*0.77; +{57.} BZeo_RO2_O10 + HO2 = BZeo_RO_O9 + OH: KRO2HO2*0.45*0.77; +{58.} C5_RO2_O6 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.995*0.77; +{59.} C5_RO2_O7 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; +{60.} C5_RO2_O8 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; +{61.} C5_RO2_O9 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.9*0.77; +{62.} C5_RO2_O10 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; #RO2 reacting with sum of RO2s forming R=O by OH removal: #RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) -{63.} BZo_RO2_O7 = BZo_O5_O : RO2*2.62e-11*0.2*0.4; -{64.} BZo_RO2_O9 = BZo_O7_O : RO2*5.38e-11*0.2*0.4; -{65.} BZo_RO2_O11 = BZo_O9_O : RO2*8.14e-11*0.2*0.4; -{66.} BZeo_RO2_O6 = BZeo_O4_O : RO2*1.24e-11*0.2*0.4; -{67.} BZeo_RO2_O8 = BZeo_O6_O : RO2*4e-11*0.2*0.4; -{68.} BZeo_RO2_O10 = BZeo_O8_O : RO2*6.76e-11*0.2*0.4; -{69.} C5_RO2_O6 = C5e_O4_O : RO2*2.97e-11*0.2*0.4; -{70.} C5_RO2_O7 = C5_O5_O : RO2*4.34e-11*0.2*0.4; -{71.} C5_RO2_O8 = C5e_O6_O : RO2*5.72e-11*0.2*0.4; -{72.} C5_RO2_O9 = C5_O7_O : RO2*7.1e-11*0.2*0.4; -{73.} C5_RO2_O10 = C5e_O8_O : RO2*8.48e-11*0.2*0.4; +{63.} BZo_RO2_O7 = BZo_O5_O : RO2*2.62e-11*0.2*0.4; +{64.} BZo_RO2_O9 = BZo_O7_O : RO2*5.38e-11*0.2*0.4; +{65.} BZo_RO2_O11 = BZo_O9_O : RO2*8.14e-11*0.2*0.4; +{66.} BZeo_RO2_O6 = BZeo_O4_O : RO2*1.24e-11*0.2*0.4; +{67.} BZeo_RO2_O8 = BZeo_O6_O : RO2*4e-11*0.2*0.4; +{68.} BZeo_RO2_O10 = BZeo_O8_O : RO2*6.76e-11*0.2*0.4; +{69.} C5_RO2_O6 = C5e_O4_O : RO2*2.97e-11*0.2*0.4; +{70.} C5_RO2_O7 = C5_O5_O : RO2*4.34e-11*0.2*0.4; +{71.} C5_RO2_O8 = C5e_O6_O : RO2*5.72e-11*0.2*0.4; +{72.} C5_RO2_O9 = C5_O7_O : RO2*7.1e-11*0.2*0.4; +{73.} C5_RO2_O10 = C5e_O8_O : RO2*8.48e-11*0.2*0.4; #RO2 reacting with sum of RO2s forming ROH by O removal and H addition: #RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) -{74.} BZo_RO2_O7 = BZo_O4_2OH : RO2*2.62e-11*0.21*0.4; -{75.} BZo_RO2_O9 = BZo_O6_2OH : RO2*5.38e-11*0.21*0.4; -{76.} BZo_RO2_O11 = BZo_O8_2OH : RO2*8.14e-11*0.21*0.4; -{77.} BZeo_RO2_O6 = BZeo_O3_2OH : RO2*1.24e-11*0.21*0.4; -{78.} BZeo_RO2_O8 = BZeo_O5_2OH : RO2*4e-11*0.21*0.4; -{79.} BZeo_RO2_O10 = BZeo_O7_2OH : RO2*6.76e-11*0.21*0.4; -{80.} C5_RO2_O6 = C5e_O3_2OH : RO2*2.97e-11*0.21*0.4; -{81.} C5_RO2_O7 = C5_O4_2OH : RO2*4.34e-11*0.21*0.4; -{82.} C5_RO2_O8 = C5e_O5_2OH : RO2*5.72e-11*0.21*0.4; -{83.} C5_RO2_O9 = C5_O6_2OH : RO2*7.1e-11*0.21*0.4; -{84.} C5_RO2_O10 = C5e_O7_2OH : RO2*8.48e-11*0.21*0.4; +{74.} BZo_RO2_O7 = BZo_O4_2OH : RO2*2.62e-11*0.21*0.4; +{75.} BZo_RO2_O9 = BZo_O6_2OH : RO2*5.38e-11*0.21*0.4; +{76.} BZo_RO2_O11 = BZo_O8_2OH : RO2*8.14e-11*0.21*0.4; +{77.} BZeo_RO2_O6 = BZeo_O3_2OH : RO2*1.24e-11*0.21*0.4; +{78.} BZeo_RO2_O8 = BZeo_O5_2OH : RO2*4e-11*0.21*0.4; +{79.} BZeo_RO2_O10 = BZeo_O7_2OH : RO2*6.76e-11*0.21*0.4; +{80.} C5_RO2_O6 = C5e_O3_2OH : RO2*2.97e-11*0.21*0.4; +{81.} C5_RO2_O7 = C5_O4_2OH : RO2*4.34e-11*0.21*0.4; +{82.} C5_RO2_O8 = C5e_O5_2OH : RO2*5.72e-11*0.21*0.4; +{83.} C5_RO2_O9 = C5_O6_2OH : RO2*7.1e-11*0.21*0.4; +{84.} C5_RO2_O10 = C5e_O7_2OH : RO2*8.48e-11*0.21*0.4; #RO2 dimer formation: RO2 + RO2" -> ROOR" # ROOR formation: BZo_RO2_O7 -{85.} BZo_RO2_O7 + BZo_RO2_O7 = BZoO6_BZoO6 : 4.17e-11*1.0 ; -{86.} BZo_RO2_O7 + BZo_RO2_O9 = BZoO6_BZoO8 : 1.e-10*1.0 ; -{87.} BZo_RO2_O7 + BZo_RO2_O11 = BZoO6_BZoO10 : 9.69e-11*1.0 ; -{88.} BZo_RO2_O7 + BZeo_RO2_O6 = BZoO6_BZeoO5 : 2.79e-11*1.0 ; -{89.} BZo_RO2_O7 + BZeo_RO2_O8 = BZoO6_BZeoO7 : 5.55e-11*1.0 ; -{90.} BZo_RO2_O7 + BZeo_RO2_O10 = BZoO6_BZeoO9 : 8.31e-11*1.0 ; -{91.} BZo_RO2_O7 + C5_RO2_O6 = BZoO6_C5eO5 : 4.51e-11*1.0 ; -{92.} BZo_RO2_O7 + C5_RO2_O7 = BZoO6_C5O6 : 5.89e-11*1.0 ; -{93.} BZo_RO2_O7 + C5_RO2_O8 = BZoO6_C5eO7 : 7.27e-11*1.0 ; -{94.} BZo_RO2_O7 + C5_RO2_O9 = BZoO6_C5O8 : 8.65e-11*1.0 ; -{95.} BZo_RO2_O7 + C5_RO2_O10 = BZoO6_C5eO9 : 1e-10*1.0 ; -{96.} BZo_RO2_O7 + BZBIPERO2 = BZoO6_BZBI : 1.41e-11*0.15 ; -{97.} BZo_RO2_O7 + BZEMUCCO3 = BZoO6_BZMUa : 1.24e-11*1.0 ; -{98.} BZo_RO2_O7 + BZEMUCO2 = BZoO6_BZMUb : 2.79e-11*1.0 ; -{99.} BZo_RO2_O7 + C5DIALO2 = BZoO6_C5DI : 3e-13*1.0 ; -{100.} BZo_RO2_O7 + NPHENO2 = BZoO6_NPHa : 6.67e-11*1.0 ; -{101.} BZo_RO2_O7 + PHENO2 = BZoO6_PHEN : 2.79e-11*1.0 ; -{102.} BZo_RO2_O7 + MALDIALCO3 = BZoO6_MALa : 3e-13*1.0 ; -{103.} BZo_RO2_O7 + EPXDLCO3 = BZoO6_EPX : 3e-13*1.0 ; -{104.} BZo_RO2_O7 + C3DIALO2 = BZoO6_C3DI : 3e-13*1.0 ; -{105.} BZo_RO2_O7 + MALDIALO2 = BZoO6_MALb : 3e-13*1.0 ; -{106.} BZo_RO2_O7 + C6H5O2 = BZoO6_C6a : 3e-13*1.0 ; -{107.} BZo_RO2_O7 + NBZFUO2 = BZoO6_NBZa : 3.05e-11*1.0 ; -{108.} BZo_RO2_O7 + BZFUO2 = BZoO6_BZFU : 3e-13*1.0 ; -{109.} BZo_RO2_O7 + HCOCOHCO3 = BZoO6_C3a : 3e-13*1.0 ; -{110.} BZo_RO2_O7 + CATEC1O2 = BZoO6_CATE : 3e-13*1.0 ; -{111.} BZo_RO2_O7 + HCOCO3 = BZoO6_C2a : 3e-13*1.0 ; -{112.} BZo_RO2_O7 + HCOCH2O2 = BZoO6_C2b : 3e-13*1.0 ; -{113.} BZo_RO2_O7 + NPHEN1O2 = BZoO6_NPHb : 9.78e-12*1.0 ; -{114.} BZo_RO2_O7 + NNCATECO2 = BZoO6_NNC : 1e-10*1.0 ; -{115.} BZo_RO2_O7 + NCATECO2 = BZoO6_NCAT : 8.05e-11*1.0 ; -{116.} BZo_RO2_O7 + NBZQO2 = BZoO6_NBZb : 5.12e-11*1.0 ; -{117.} BZo_RO2_O7 + PBZQO2 = BZoO6_PBZ : 1.24e-11*1.0 ; -{118.} BZo_RO2_O7 + MALANHYO2 = BZoO6_MALc : 3.75e-12*1.0 ; -{119.} BZo_RO2_O7 + NDNPHENO2 = BZoO6_NDN : 1e-10*1.0 ; -{120.} BZo_RO2_O7 + DNPHENO2 = BZoO6_DNP : 1e-10*1.0 ; -{121.} BZo_RO2_O7 + HOCH2CO3 = BZoO6_C2c : 3e-13*1.0 ; -{122.} BZo_RO2_O7 + C5CO2OHCO3 = BZoO6_C5a : 2.62e-11*1.0 ; -{123.} BZo_RO2_O7 + C4CO2DBCO3 = BZoO6_C4a : 3e-13*1.0 ; +{85.} BZo_RO2_O7 + BZo_RO2_O7 = BZoO6_BZoO6 : 4.17e-11*1.0 ; +{86.} BZo_RO2_O7 + BZo_RO2_O9 = BZoO6_BZoO8 : 1.e-10*1.0 ; +{87.} BZo_RO2_O7 + BZo_RO2_O11 = BZoO6_BZoO10 : 9.69e-11*1.0 ; +{88.} BZo_RO2_O7 + BZeo_RO2_O6 = BZoO6_BZeoO5 : 2.79e-11*1.0 ; +{89.} BZo_RO2_O7 + BZeo_RO2_O8 = BZoO6_BZeoO7 : 5.55e-11*1.0 ; +{90.} BZo_RO2_O7 + BZeo_RO2_O10 = BZoO6_BZeoO9 : 8.31e-11*1.0 ; +{91.} BZo_RO2_O7 + C5_RO2_O6 = BZoO6_C5eO5 : 4.51e-11*1.0 ; +{92.} BZo_RO2_O7 + C5_RO2_O7 = BZoO6_C5O6 : 5.89e-11*1.0 ; +{93.} BZo_RO2_O7 + C5_RO2_O8 = BZoO6_C5eO7 : 7.27e-11*1.0 ; +{94.} BZo_RO2_O7 + C5_RO2_O9 = BZoO6_C5O8 : 8.65e-11*1.0 ; +{95.} BZo_RO2_O7 + C5_RO2_O10 = BZoO6_C5eO9 : 1e-10*1.0 ; +{96.} BZo_RO2_O7 + BZBIPERO2 = BZoO6_BZBI : 1.41e-11*0.15 ; +{97.} BZo_RO2_O7 + BZEMUCCO3 = BZoO6_BZMUa : 1.24e-11*1.0 ; +{98.} BZo_RO2_O7 + BZEMUCO2 = BZoO6_BZMUb : 2.79e-11*1.0 ; +{99.} BZo_RO2_O7 + C5DIALO2 = BZoO6_C5DI : 3e-13*1.0 ; +{100.} BZo_RO2_O7 + NPHENO2 = BZoO6_NPHa : 6.67e-11*1.0 ; +{101.} BZo_RO2_O7 + PHENO2 = BZoO6_PHEN : 2.79e-11*1.0 ; +{102.} BZo_RO2_O7 + MALDIALCO3 = BZoO6_MALa : 3e-13*1.0 ; +{103.} BZo_RO2_O7 + EPXDLCO3 = BZoO6_EPX : 3e-13*1.0 ; +{104.} BZo_RO2_O7 + C3DIALO2 = BZoO6_C3DI : 3e-13*1.0 ; +{105.} BZo_RO2_O7 + MALDIALO2 = BZoO6_MALb : 3e-13*1.0 ; +{106.} BZo_RO2_O7 + C6H5O2 = BZoO6_C6a : 3e-13*1.0 ; +{107.} BZo_RO2_O7 + NBZFUO2 = BZoO6_NBZa : 3.05e-11*1.0 ; +{108.} BZo_RO2_O7 + BZFUO2 = BZoO6_BZFU : 3e-13*1.0 ; +{109.} BZo_RO2_O7 + HCOCOHCO3 = BZoO6_C3a : 3e-13*1.0 ; +{110.} BZo_RO2_O7 + CATEC1O2 = BZoO6_CATE : 3e-13*1.0 ; +{111.} BZo_RO2_O7 + HCOCO3 = BZoO6_C2a : 3e-13*1.0 ; +{112.} BZo_RO2_O7 + HCOCH2O2 = BZoO6_C2b : 3e-13*1.0 ; +{113.} BZo_RO2_O7 + NPHEN1O2 = BZoO6_NPHb : 9.78e-12*1.0 ; +{114.} BZo_RO2_O7 + NNCATECO2 = BZoO6_NNC : 1e-10*1.0 ; +{115.} BZo_RO2_O7 + NCATECO2 = BZoO6_NCAT : 8.05e-11*1.0 ; +{116.} BZo_RO2_O7 + NBZQO2 = BZoO6_NBZb : 5.12e-11*1.0 ; +{117.} BZo_RO2_O7 + PBZQO2 = BZoO6_PBZ : 1.24e-11*1.0 ; +{118.} BZo_RO2_O7 + MALANHYO2 = BZoO6_MALc : 3.75e-12*1.0 ; +{119.} BZo_RO2_O7 + NDNPHENO2 = BZoO6_NDN : 1e-10*1.0 ; +{120.} BZo_RO2_O7 + DNPHENO2 = BZoO6_DNP : 1e-10*1.0 ; +{121.} BZo_RO2_O7 + HOCH2CO3 = BZoO6_C2c : 3e-13*1.0 ; +{122.} BZo_RO2_O7 + C5CO2OHCO3 = BZoO6_C5a : 2.62e-11*1.0 ; +{123.} BZo_RO2_O7 + C4CO2DBCO3 = BZoO6_C4a : 3e-13*1.0 ; # ROOR formation: BZo_RO2_O9 -{124.} BZo_RO2_O9 + BZo_RO2_O9 = BZoO8_BZoO8 : 9.69e-11*1.0 ; -{125.} BZo_RO2_O9 + BZo_RO2_O11 = BZoO8_BZoO10 : 1e-10*1.0 ; -{126.} BZo_RO2_O9 + BZeo_RO2_O6 = BZoO8_BZeoO5 : 5.55e-11*1.0 ; -{127.} BZo_RO2_O9 + BZeo_RO2_O8 = BZoO8_BZeoO7 : 8.31e-11*1.0 ; -{128.} BZo_RO2_O9 + BZeo_RO2_O10 = BZoO8_BZeoO9 : 1e-10*1.0 ; -{129.} BZo_RO2_O9 + C5_RO2_O6 = BZoO8_C5eO5 : 7.27e-11*1.0 ; -{130.} BZo_RO2_O9 + C5_RO2_O7 = BZoO8_C5O6 : 8.65e-11*1.0 ; -{131.} BZo_RO2_O9 + C5_RO2_O8 = BZoO8_C5eO7 : 1e-10*1.0 ; -{132.} BZo_RO2_O9 + C5_RO2_O9 = BZoO8_C5O8 : 1e-10*1.0 ; -{133.} BZo_RO2_O9 + C5_RO2_O10 = BZoO8_C5eO9 : 1e-10*1.0 ; -{134.} BZo_RO2_O9 + BZBIPERO2 = BZoO8_BZBI : 4.17e-11*0.5 ; -{135.} BZo_RO2_O9 + BZEMUCCO3 = BZoO8_BZMUa : 4e-11*1.0 ; -{136.} BZo_RO2_O9 + BZEMUCO2 = BZoO8_BZMUb : 5.55e-11*1.0 ; -{137.} BZo_RO2_O9 + C5DIALO2 = BZoO8_C5DI : 1.58e-11*1.0 ; -{138.} BZo_RO2_O9 + NPHENO2 = BZoO8_NPHa : 9.43e-11*1.0 ; -{139.} BZo_RO2_O9 + PHENO2 = BZoO8_PHEN : 5.55e-11*1.0 ; -{140.} BZo_RO2_O9 + MALDIALCO3 = BZoO8_MALa : 3.75e-12*1.0 ; -{141.} BZo_RO2_O9 + EPXDLCO3 = BZoO8_EPX : 1.75e-11*1.0 ; -{142.} BZo_RO2_O9 + C3DIALO2 = BZoO8_C3DI : 3e-13*1.0 ; -{143.} BZo_RO2_O9 + MALDIALO2 = BZoO8_MALb : 1.93e-11*1.0 ; -{144.} BZo_RO2_O9 + C6H5O2 = BZoO8_C6a : 3e-13*1.0 ; -{145.} BZo_RO2_O9 + NBZFUO2 = BZoO8_NBZa : 5.81e-11*1.0 ; -{146.} BZo_RO2_O9 + BZFUO2 = BZoO8_BZFU : 1.93e-11*1.0 ; -{147.} BZo_RO2_O9 + HCOCOHCO3 = BZoO8_C3a : 7.2e-12*1.0 ; -{148.} BZo_RO2_O9 + CATEC1O2 = BZoO8_CATE : 1.24e-11*1.0 ; -{149.} BZo_RO2_O9 + HCOCO3 = BZoO8_C2a : 3e-13*1.0 ; -{150.} BZo_RO2_O9 + HCOCH2O2 = BZoO8_C2b : 3e-13*1.0 ; -{151.} BZo_RO2_O9 + NPHEN1O2 = BZoO8_NPHb : 3.74e-11*1.0 ; -{152.} BZo_RO2_O9 + NNCATECO2 = BZoO8_NNC : 1e-10*1.0 ; -{153.} BZo_RO2_O9 + NCATECO2 = BZoO8_NCAT : 1e-10*1.0 ; -{154.} BZo_RO2_O9 + NBZQO2 = BZoO8_NBZb : 7.87e-11*1.0 ; -{155.} BZo_RO2_O9 + PBZQO2 = BZoO8_PBZ : 4e-11*1.0 ; -{156.} BZo_RO2_O9 + MALANHYO2 = BZoO8_MALc : 3.13e-11*1.0 ; -{157.} BZo_RO2_O9 + NDNPHENO2 = BZoO8_NDN : 1e-10*1.0 ; -{158.} BZo_RO2_O9 + DNPHENO2 = BZoO8_DNP : 1e-10*1.0 ; -{159.} BZo_RO2_O9 + HOCH2CO3 = BZoO8_C2c : 3e-13*1.0 ; -{160.} BZo_RO2_O9 + C5CO2OHCO3 = BZoO8_C5a : 5.37e-11*1.0 ; -{161.} BZo_RO2_O9 + C4CO2DBCO3 = BZoO8_C4a : 2.79e-11*1.0 ; +{124.} BZo_RO2_O9 + BZo_RO2_O9 = BZoO8_BZoO8 : 9.69e-11*1.0 ; +{125.} BZo_RO2_O9 + BZo_RO2_O11 = BZoO8_BZoO10 : 1e-10*1.0 ; +{126.} BZo_RO2_O9 + BZeo_RO2_O6 = BZoO8_BZeoO5 : 5.55e-11*1.0 ; +{127.} BZo_RO2_O9 + BZeo_RO2_O8 = BZoO8_BZeoO7 : 8.31e-11*1.0 ; +{128.} BZo_RO2_O9 + BZeo_RO2_O10 = BZoO8_BZeoO9 : 1e-10*1.0 ; +{129.} BZo_RO2_O9 + C5_RO2_O6 = BZoO8_C5eO5 : 7.27e-11*1.0 ; +{130.} BZo_RO2_O9 + C5_RO2_O7 = BZoO8_C5O6 : 8.65e-11*1.0 ; +{131.} BZo_RO2_O9 + C5_RO2_O8 = BZoO8_C5eO7 : 1e-10*1.0 ; +{132.} BZo_RO2_O9 + C5_RO2_O9 = BZoO8_C5O8 : 1e-10*1.0 ; +{133.} BZo_RO2_O9 + C5_RO2_O10 = BZoO8_C5eO9 : 1e-10*1.0 ; +{134.} BZo_RO2_O9 + BZBIPERO2 = BZoO8_BZBI : 4.17e-11*0.5 ; +{135.} BZo_RO2_O9 + BZEMUCCO3 = BZoO8_BZMUa : 4e-11*1.0 ; +{136.} BZo_RO2_O9 + BZEMUCO2 = BZoO8_BZMUb : 5.55e-11*1.0 ; +{137.} BZo_RO2_O9 + C5DIALO2 = BZoO8_C5DI : 1.58e-11*1.0 ; +{138.} BZo_RO2_O9 + NPHENO2 = BZoO8_NPHa : 9.43e-11*1.0 ; +{139.} BZo_RO2_O9 + PHENO2 = BZoO8_PHEN : 5.55e-11*1.0 ; +{140.} BZo_RO2_O9 + MALDIALCO3 = BZoO8_MALa : 3.75e-12*1.0 ; +{141.} BZo_RO2_O9 + EPXDLCO3 = BZoO8_EPX : 1.75e-11*1.0 ; +{142.} BZo_RO2_O9 + C3DIALO2 = BZoO8_C3DI : 3e-13*1.0 ; +{143.} BZo_RO2_O9 + MALDIALO2 = BZoO8_MALb : 1.93e-11*1.0 ; +{144.} BZo_RO2_O9 + C6H5O2 = BZoO8_C6a : 3e-13*1.0 ; +{145.} BZo_RO2_O9 + NBZFUO2 = BZoO8_NBZa : 5.81e-11*1.0 ; +{146.} BZo_RO2_O9 + BZFUO2 = BZoO8_BZFU : 1.93e-11*1.0 ; +{147.} BZo_RO2_O9 + HCOCOHCO3 = BZoO8_C3a : 7.2e-12*1.0 ; +{148.} BZo_RO2_O9 + CATEC1O2 = BZoO8_CATE : 1.24e-11*1.0 ; +{149.} BZo_RO2_O9 + HCOCO3 = BZoO8_C2a : 3e-13*1.0 ; +{150.} BZo_RO2_O9 + HCOCH2O2 = BZoO8_C2b : 3e-13*1.0 ; +{151.} BZo_RO2_O9 + NPHEN1O2 = BZoO8_NPHb : 3.74e-11*1.0 ; +{152.} BZo_RO2_O9 + NNCATECO2 = BZoO8_NNC : 1e-10*1.0 ; +{153.} BZo_RO2_O9 + NCATECO2 = BZoO8_NCAT : 1e-10*1.0 ; +{154.} BZo_RO2_O9 + NBZQO2 = BZoO8_NBZb : 7.87e-11*1.0 ; +{155.} BZo_RO2_O9 + PBZQO2 = BZoO8_PBZ : 4e-11*1.0 ; +{156.} BZo_RO2_O9 + MALANHYO2 = BZoO8_MALc : 3.13e-11*1.0 ; +{157.} BZo_RO2_O9 + NDNPHENO2 = BZoO8_NDN : 1e-10*1.0 ; +{158.} BZo_RO2_O9 + DNPHENO2 = BZoO8_DNP : 1e-10*1.0 ; +{159.} BZo_RO2_O9 + HOCH2CO3 = BZoO8_C2c : 3e-13*1.0 ; +{160.} BZo_RO2_O9 + C5CO2OHCO3 = BZoO8_C5a : 5.37e-11*1.0 ; +{161.} BZo_RO2_O9 + C4CO2DBCO3 = BZoO8_C4a : 2.79e-11*1.0 ; # ROOR formation: BZo_RO2_O11 -{162.} BZo_RO2_O11 + BZo_RO2_O11 = BZoO10_BZoO10 : 1e-10*1.0 ; -{163.} BZo_RO2_O11 + BZeo_RO2_O6 = BZoO10_BZeoO5 : 8.31e-11*1.0 ; -{164.} BZo_RO2_O11 + BZeo_RO2_O8 = BZoO10_BZeoO7 : 1e-10*1.0 ; -{165.} BZo_RO2_O11 + BZeo_RO2_O10 = BZoO10_BZeoO9 : 1e-10*1.0 ; -{166.} BZo_RO2_O11 + C5_RO2_O6 = BZoO10_C5eO5 : 1e-10*1.0 ; -{167.} BZo_RO2_O11 + C5_RO2_O7 = BZoO10_C5O6 : 1e-10*1.0 ; -{168.} BZo_RO2_O11 + C5_RO2_O8 = BZoO10_C5eO7 : 1e-10*1.0 ; -{169.} BZo_RO2_O11 + C5_RO2_O9 = BZoO10_C5O8 : 1e-10*1.0 ; -{170.} BZo_RO2_O11 + C5_RO2_O10 = BZoO10_C5eO9 : 1e-10*1.0 ; -{171.} BZo_RO2_O11 + BZBIPERO2 = BZoO10_BZBI : 1.e-10*1.0 ; -{172.} BZo_RO2_O11 + BZEMUCCO3 = BZoO10_BZMUa : 6.75e-11*1.0 ; -{173.} BZo_RO2_O11 + BZEMUCO2 = BZoO10_BZMUb : 8.31e-11*1.0 ; -{174.} BZo_RO2_O11 + C5DIALO2 = BZoO10_C5DI : 4.34e-11*1.0 ; -{175.} BZo_RO2_O11 + NPHENO2 = BZoO10_NPHa : 1e-10*1.0 ; -{176.} BZo_RO2_O11 + PHENO2 = BZoO10_PHEN : 8.31e-11*1.0 ; -{177.} BZo_RO2_O11 + MALDIALCO3 = BZoO10_MALa : 3.13e-11*1.0 ; -{178.} BZo_RO2_O11 + EPXDLCO3 = BZoO10_EPX : 4.51e-11*1.0 ; -{179.} BZo_RO2_O11 + C3DIALO2 = BZoO10_C3DI : 2.1e-11*1.0 ; -{180.} BZo_RO2_O11 + MALDIALO2 = BZoO10_MALb : 4.69e-11*1.0 ; -{181.} BZo_RO2_O11 + C6H5O2 = BZoO10_C6a : 2.62e-11*1.0 ; -{182.} BZo_RO2_O11 + NBZFUO2 = BZoO10_NBZa : 8.56e-11*1.0 ; -{183.} BZo_RO2_O11 + BZFUO2 = BZoO10_BZFU : 4.69e-11*1.0 ; -{184.} BZo_RO2_O11 + HCOCOHCO3 = BZoO10_C3a : 3.48e-11*1.0 ; -{185.} BZo_RO2_O11 + CATEC1O2 = BZoO10_CATE : 4e-11*1.0 ; -{186.} BZo_RO2_O11 + HCOCO3 = BZoO10_C2a : 8.92e-12*1.0 ; -{187.} BZo_RO2_O11 + HCOCH2O2 = BZoO10_C2b : 3e-13*1.0 ; -{188.} BZo_RO2_O11 + NPHEN1O2 = BZoO10_NPHb : 6.5e-11*1.0 ; -{189.} BZo_RO2_O11 + NNCATECO2 = BZoO10_NNC : 1e-10*1.0 ; -{190.} BZo_RO2_O11 + NCATECO2 = BZoO10_NCAT : 1e-10*1.0 ; -{191.} BZo_RO2_O11 + NBZQO2 = BZoO10_NBZb : 1e-10*1.0 ; -{192.} BZo_RO2_O11 + PBZQO2 = BZoO10_PBZ : 6.75e-11*1.0 ; -{193.} BZo_RO2_O11 + MALANHYO2 = BZoO10_MALc : 5.89e-11*1.0 ; -{194.} BZo_RO2_O11 + NDNPHENO2 = BZoO10_NDN : 1e-10*1.0 ; -{195.} BZo_RO2_O11 + DNPHENO2 = BZoO10_DNP : 1e-10*1.0 ; -{196.} BZo_RO2_O11 + HOCH2CO3 = BZoO10_C2c : 1.06e-11*1.0 ; -{197.} BZo_RO2_O11 + C5CO2OHCO3 = BZoO10_C5a : 8.13e-11*1.0 ; -{198.} BZo_RO2_O11 + C4CO2DBCO3 = BZoO10_C4a : 5.55e-11*1.0 ; +{162.} BZo_RO2_O11 + BZo_RO2_O11 = BZoO10_BZoO10 : 1e-10*1.0 ; +{163.} BZo_RO2_O11 + BZeo_RO2_O6 = BZoO10_BZeoO5 : 8.31e-11*1.0 ; +{164.} BZo_RO2_O11 + BZeo_RO2_O8 = BZoO10_BZeoO7 : 1e-10*1.0 ; +{165.} BZo_RO2_O11 + BZeo_RO2_O10 = BZoO10_BZeoO9 : 1e-10*1.0 ; +{166.} BZo_RO2_O11 + C5_RO2_O6 = BZoO10_C5eO5 : 1e-10*1.0 ; +{167.} BZo_RO2_O11 + C5_RO2_O7 = BZoO10_C5O6 : 1e-10*1.0 ; +{168.} BZo_RO2_O11 + C5_RO2_O8 = BZoO10_C5eO7 : 1e-10*1.0 ; +{169.} BZo_RO2_O11 + C5_RO2_O9 = BZoO10_C5O8 : 1e-10*1.0 ; +{170.} BZo_RO2_O11 + C5_RO2_O10 = BZoO10_C5eO9 : 1e-10*1.0 ; +{171.} BZo_RO2_O11 + BZBIPERO2 = BZoO10_BZBI : 1.e-10*1.0 ; +{172.} BZo_RO2_O11 + BZEMUCCO3 = BZoO10_BZMUa : 6.75e-11*1.0 ; +{173.} BZo_RO2_O11 + BZEMUCO2 = BZoO10_BZMUb : 8.31e-11*1.0 ; +{174.} BZo_RO2_O11 + C5DIALO2 = BZoO10_C5DI : 4.34e-11*1.0 ; +{175.} BZo_RO2_O11 + NPHENO2 = BZoO10_NPHa : 1e-10*1.0 ; +{176.} BZo_RO2_O11 + PHENO2 = BZoO10_PHEN : 8.31e-11*1.0 ; +{177.} BZo_RO2_O11 + MALDIALCO3 = BZoO10_MALa : 3.13e-11*1.0 ; +{178.} BZo_RO2_O11 + EPXDLCO3 = BZoO10_EPX : 4.51e-11*1.0 ; +{179.} BZo_RO2_O11 + C3DIALO2 = BZoO10_C3DI : 2.1e-11*1.0 ; +{180.} BZo_RO2_O11 + MALDIALO2 = BZoO10_MALb : 4.69e-11*1.0 ; +{181.} BZo_RO2_O11 + C6H5O2 = BZoO10_C6a : 2.62e-11*1.0 ; +{182.} BZo_RO2_O11 + NBZFUO2 = BZoO10_NBZa : 8.56e-11*1.0 ; +{183.} BZo_RO2_O11 + BZFUO2 = BZoO10_BZFU : 4.69e-11*1.0 ; +{184.} BZo_RO2_O11 + HCOCOHCO3 = BZoO10_C3a : 3.48e-11*1.0 ; +{185.} BZo_RO2_O11 + CATEC1O2 = BZoO10_CATE : 4e-11*1.0 ; +{186.} BZo_RO2_O11 + HCOCO3 = BZoO10_C2a : 8.92e-12*1.0 ; +{187.} BZo_RO2_O11 + HCOCH2O2 = BZoO10_C2b : 3e-13*1.0 ; +{188.} BZo_RO2_O11 + NPHEN1O2 = BZoO10_NPHb : 6.5e-11*1.0 ; +{189.} BZo_RO2_O11 + NNCATECO2 = BZoO10_NNC : 1e-10*1.0 ; +{190.} BZo_RO2_O11 + NCATECO2 = BZoO10_NCAT : 1e-10*1.0 ; +{191.} BZo_RO2_O11 + NBZQO2 = BZoO10_NBZb : 1e-10*1.0 ; +{192.} BZo_RO2_O11 + PBZQO2 = BZoO10_PBZ : 6.75e-11*1.0 ; +{193.} BZo_RO2_O11 + MALANHYO2 = BZoO10_MALc : 5.89e-11*1.0 ; +{194.} BZo_RO2_O11 + NDNPHENO2 = BZoO10_NDN : 1e-10*1.0 ; +{195.} BZo_RO2_O11 + DNPHENO2 = BZoO10_DNP : 1e-10*1.0 ; +{196.} BZo_RO2_O11 + HOCH2CO3 = BZoO10_C2c : 1.06e-11*1.0 ; +{197.} BZo_RO2_O11 + C5CO2OHCO3 = BZoO10_C5a : 8.13e-11*1.0 ; +{198.} BZo_RO2_O11 + C4CO2DBCO3 = BZoO10_C4a : 5.55e-11*1.0 ; # ROOR formation: BZeo_RO2_O6 -{199.} BZeo_RO2_O6 + BZeo_RO2_O6 = BZeoO5_BZeoO5 : 1.41e-11*1.0 ; -{200.} BZeo_RO2_O6 + BZeo_RO2_O8 = BZeoO5_BZeoO7 : 4.17e-11*1.0 ; -{201.} BZeo_RO2_O6 + BZeo_RO2_O10 = BZeoO5_BZeoO9 : 1.e-10*1.0 ; -{202.} BZeo_RO2_O6 + C5_RO2_O6 = BZeoO5_C5eO5 : 3.13e-11*1.0 ; -{203.} BZeo_RO2_O6 + C5_RO2_O7 = BZeoO5_C5O6 : 4.51e-11*1.0 ; -{204.} BZeo_RO2_O6 + C5_RO2_O8 = BZeoO5_C5eO7 : 5.89e-11*1.0 ; -{205.} BZeo_RO2_O6 + C5_RO2_O9 = BZeoO5_C5O8 : 7.27e-11*1.0 ; -{206.} BZeo_RO2_O6 + C5_RO2_O10 = BZeoO5_C5eO9 : 8.65e-11*1.0 ; -{207.} BZeo_RO2_O6 + BZBIPERO2 = BZeoO5_BZBI : 3e-13*1.0 ; -{208.} BZeo_RO2_O6 + BZEMUCCO3 = BZeoO5_BZMUa : 3e-13*1.0 ; -{209.} BZeo_RO2_O6 + BZEMUCO2 = BZeoO5_BZMUb : 1.41e-11*1.0 ; -{210.} BZeo_RO2_O6 + C5DIALO2 = BZeoO5_C5DI : 3e-13*1.0 ; -{211.} BZeo_RO2_O6 + NPHENO2 = BZeoO5_NPHa : 5.29e-11*1.0 ; -{212.} BZeo_RO2_O6 + PHENO2 = BZeoO5_PHEN : 1.41e-11*1.0 ; -{213.} BZeo_RO2_O6 + MALDIALCO3 = BZeoO5_MALa : 3e-13*1.0 ; -{214.} BZeo_RO2_O6 + EPXDLCO3 = BZeoO5_EPX : 3e-13*1.0 ; -{215.} BZeo_RO2_O6 + C3DIALO2 = BZeoO5_C3DI : 3e-13*1.0 ; -{216.} BZeo_RO2_O6 + MALDIALO2 = BZeoO5_MALb : 3e-13*1.0 ; -{217.} BZeo_RO2_O6 + C6H5O2 = BZeoO5_C6a : 3e-13*1.0 ; -{218.} BZeo_RO2_O6 + NBZFUO2 = BZeoO5_NBZa : 1.67e-11*1.0 ; -{219.} BZeo_RO2_O6 + BZFUO2 = BZeoO5_BZFU : 3e-13*1.0 ; -{220.} BZeo_RO2_O6 + HCOCOHCO3 = BZeoO5_C3a : 3e-13*1.0 ; -{221.} BZeo_RO2_O6 + CATEC1O2 = BZeoO5_CATE : 3e-13*1.0 ; -{222.} BZeo_RO2_O6 + HCOCO3 = BZeoO5_C2a : 3e-13*1.0 ; -{223.} BZeo_RO2_O6 + HCOCH2O2 = BZeoO5_C2b : 3e-13*1.0 ; -{224.} BZeo_RO2_O6 + NPHEN1O2 = BZeoO5_NPHb : 3e-13*1.0 ; -{225.} BZeo_RO2_O6 + NNCATECO2 = BZeoO5_NNC : 1e-10*1.0 ; -{226.} BZeo_RO2_O6 + NCATECO2 = BZeoO5_NCAT : 6.67e-11*1.0 ; -{227.} BZeo_RO2_O6 + NBZQO2 = BZeoO5_NBZb : 3.74e-11*1.0 ; -{228.} BZeo_RO2_O6 + PBZQO2 = BZeoO5_PBZ : 3e-13*1.0 ; -{229.} BZeo_RO2_O6 + MALANHYO2 = BZeoO5_MALc : 3e-13*1.0 ; -{230.} BZeo_RO2_O6 + NDNPHENO2 = BZeoO5_NDN : 1e-10*1.0 ; -{231.} BZeo_RO2_O6 + DNPHENO2 = BZeoO5_DNP : 9.17e-11*1.0 ; -{232.} BZeo_RO2_O6 + HOCH2CO3 = BZeoO5_C2c : 3e-13*1.0 ; -{233.} BZeo_RO2_O6 + C5CO2OHCO3 = BZeoO5_C5a : 1.24e-11*1.0 ; -{234.} BZeo_RO2_O6 + C4CO2DBCO3 = BZeoO5_C4a : 3e-13*1.0 ; +{199.} BZeo_RO2_O6 + BZeo_RO2_O6 = BZeoO5_BZeoO5 : 1.41e-11*1.0 ; +{200.} BZeo_RO2_O6 + BZeo_RO2_O8 = BZeoO5_BZeoO7 : 4.17e-11*1.0 ; +{201.} BZeo_RO2_O6 + BZeo_RO2_O10 = BZeoO5_BZeoO9 : 1.e-10*1.0 ; +{202.} BZeo_RO2_O6 + C5_RO2_O6 = BZeoO5_C5eO5 : 3.13e-11*1.0 ; +{203.} BZeo_RO2_O6 + C5_RO2_O7 = BZeoO5_C5O6 : 4.51e-11*1.0 ; +{204.} BZeo_RO2_O6 + C5_RO2_O8 = BZeoO5_C5eO7 : 5.89e-11*1.0 ; +{205.} BZeo_RO2_O6 + C5_RO2_O9 = BZeoO5_C5O8 : 7.27e-11*1.0 ; +{206.} BZeo_RO2_O6 + C5_RO2_O10 = BZeoO5_C5eO9 : 8.65e-11*1.0 ; +{207.} BZeo_RO2_O6 + BZBIPERO2 = BZeoO5_BZBI : 3e-13*1.0 ; +{208.} BZeo_RO2_O6 + BZEMUCCO3 = BZeoO5_BZMUa : 3e-13*1.0 ; +{209.} BZeo_RO2_O6 + BZEMUCO2 = BZeoO5_BZMUb : 1.41e-11*1.0 ; +{210.} BZeo_RO2_O6 + C5DIALO2 = BZeoO5_C5DI : 3e-13*1.0 ; +{211.} BZeo_RO2_O6 + NPHENO2 = BZeoO5_NPHa : 5.29e-11*1.0 ; +{212.} BZeo_RO2_O6 + PHENO2 = BZeoO5_PHEN : 1.41e-11*1.0 ; +{213.} BZeo_RO2_O6 + MALDIALCO3 = BZeoO5_MALa : 3e-13*1.0 ; +{214.} BZeo_RO2_O6 + EPXDLCO3 = BZeoO5_EPX : 3e-13*1.0 ; +{215.} BZeo_RO2_O6 + C3DIALO2 = BZeoO5_C3DI : 3e-13*1.0 ; +{216.} BZeo_RO2_O6 + MALDIALO2 = BZeoO5_MALb : 3e-13*1.0 ; +{217.} BZeo_RO2_O6 + C6H5O2 = BZeoO5_C6a : 3e-13*1.0 ; +{218.} BZeo_RO2_O6 + NBZFUO2 = BZeoO5_NBZa : 1.67e-11*1.0 ; +{219.} BZeo_RO2_O6 + BZFUO2 = BZeoO5_BZFU : 3e-13*1.0 ; +{220.} BZeo_RO2_O6 + HCOCOHCO3 = BZeoO5_C3a : 3e-13*1.0 ; +{221.} BZeo_RO2_O6 + CATEC1O2 = BZeoO5_CATE : 3e-13*1.0 ; +{222.} BZeo_RO2_O6 + HCOCO3 = BZeoO5_C2a : 3e-13*1.0 ; +{223.} BZeo_RO2_O6 + HCOCH2O2 = BZeoO5_C2b : 3e-13*1.0 ; +{224.} BZeo_RO2_O6 + NPHEN1O2 = BZeoO5_NPHb : 3e-13*1.0 ; +{225.} BZeo_RO2_O6 + NNCATECO2 = BZeoO5_NNC : 1e-10*1.0 ; +{226.} BZeo_RO2_O6 + NCATECO2 = BZeoO5_NCAT : 6.67e-11*1.0 ; +{227.} BZeo_RO2_O6 + NBZQO2 = BZeoO5_NBZb : 3.74e-11*1.0 ; +{228.} BZeo_RO2_O6 + PBZQO2 = BZeoO5_PBZ : 3e-13*1.0 ; +{229.} BZeo_RO2_O6 + MALANHYO2 = BZeoO5_MALc : 3e-13*1.0 ; +{230.} BZeo_RO2_O6 + NDNPHENO2 = BZeoO5_NDN : 1e-10*1.0 ; +{231.} BZeo_RO2_O6 + DNPHENO2 = BZeoO5_DNP : 9.17e-11*1.0 ; +{232.} BZeo_RO2_O6 + HOCH2CO3 = BZeoO5_C2c : 3e-13*1.0 ; +{233.} BZeo_RO2_O6 + C5CO2OHCO3 = BZeoO5_C5a : 1.24e-11*1.0 ; +{234.} BZeo_RO2_O6 + C4CO2DBCO3 = BZeoO5_C4a : 3e-13*1.0 ; # ROOR formation: BZeo_RO2_O8 -{235.} BZeo_RO2_O8 + BZeo_RO2_O8 = BZeoO7_BZeoO7 : 1.e-10*1.0 ; -{236.} BZeo_RO2_O8 + BZeo_RO2_O10 = BZeoO7_BZeoO9 : 9.69e-11*1.0 ; -{237.} BZeo_RO2_O8 + C5_RO2_O6 = BZeoO7_C5eO5 : 5.89e-11*1.0 ; -{238.} BZeo_RO2_O8 + C5_RO2_O7 = BZeoO7_C5O6 : 7.27e-11*1.0 ; -{239.} BZeo_RO2_O8 + C5_RO2_O8 = BZeoO7_C5eO7 : 8.65e-11*1.0 ; -{240.} BZeo_RO2_O8 + C5_RO2_O9 = BZeoO7_C5O8 : 1e-10*1.0 ; -{241.} BZeo_RO2_O8 + C5_RO2_O10 = BZeoO7_C5eO9 : 1e-10*1.0 ; -{242.} BZeo_RO2_O8 + BZBIPERO2 = BZeoO7_BZBI : 2.79e-11*0.3 ; -{243.} BZeo_RO2_O8 + BZEMUCCO3 = BZeoO7_BZMUa : 2.62e-11*1.0 ; -{244.} BZeo_RO2_O8 + BZEMUCO2 = BZeoO7_BZMUb : 4.17e-11*1.0 ; -{245.} BZeo_RO2_O8 + C5DIALO2 = BZeoO7_C5DI : 2.02e-12*1.0 ; -{246.} BZeo_RO2_O8 + NPHENO2 = BZeoO7_NPHa : 8.05e-11*1.0 ; -{247.} BZeo_RO2_O8 + PHENO2 = BZeoO7_PHEN : 4.17e-11*1.0 ; -{248.} BZeo_RO2_O8 + MALDIALCO3 = BZeoO7_MALa : 3e-13*1.0 ; -{249.} BZeo_RO2_O8 + EPXDLCO3 = BZeoO7_EPX : 3.75e-12*1.0 ; -{250.} BZeo_RO2_O8 + C3DIALO2 = BZeoO7_C3DI : 3e-13*1.0 ; -{251.} BZeo_RO2_O8 + MALDIALO2 = BZeoO7_MALb : 5.47e-12*1.0 ; -{252.} BZeo_RO2_O8 + C6H5O2 = BZeoO7_C6a : 3e-13*1.0 ; -{253.} BZeo_RO2_O8 + NBZFUO2 = BZeoO7_NBZa : 4.43e-11*1.0 ; -{254.} BZeo_RO2_O8 + BZFUO2 = BZeoO7_BZFU : 5.47e-12*1.0 ; -{255.} BZeo_RO2_O8 + HCOCOHCO3 = BZeoO7_C3a : 3e-13*1.0 ; -{256.} BZeo_RO2_O8 + CATEC1O2 = BZeoO7_CATE : 3e-13*1.0 ; -{257.} BZeo_RO2_O8 + HCOCO3 = BZeoO7_C2a : 3e-13*1.0 ; -{258.} BZeo_RO2_O8 + HCOCH2O2 = BZeoO7_C2b : 3e-13*1.0 ; -{259.} BZeo_RO2_O8 + NPHEN1O2 = BZeoO7_NPHb : 2.36e-11*1.0 ; -{260.} BZeo_RO2_O8 + NNCATECO2 = BZeoO7_NNC : 1e-10*1.0 ; -{261.} BZeo_RO2_O8 + NCATECO2 = BZeoO7_NCAT : 9.43e-11*1.0 ; -{262.} BZeo_RO2_O8 + NBZQO2 = BZeoO7_NBZb : 6.5e-11*1.0 ; -{263.} BZeo_RO2_O8 + PBZQO2 = BZeoO7_PBZ : 2.62e-11*1.0 ; -{264.} BZeo_RO2_O8 + MALANHYO2 = BZeoO7_MALc : 1.75e-11*1.0 ; -{265.} BZeo_RO2_O8 + NDNPHENO2 = BZeoO7_NDN : 1e-10*1.0 ; -{266.} BZeo_RO2_O8 + DNPHENO2 = BZeoO7_DNP : 1e-10*1.0 ; -{267.} BZeo_RO2_O8 + HOCH2CO3 = BZeoO7_C2c : 3e-13*1.0 ; -{268.} BZeo_RO2_O8 + C5CO2OHCO3 = BZeoO7_C5a : 4e-11*1.0 ; -{269.} BZeo_RO2_O8 + C4CO2DBCO3 = BZeoO7_C4a : 1.41e-11*1.0 ; +{235.} BZeo_RO2_O8 + BZeo_RO2_O8 = BZeoO7_BZeoO7 : 1.e-10*1.0 ; +{236.} BZeo_RO2_O8 + BZeo_RO2_O10 = BZeoO7_BZeoO9 : 9.69e-11*1.0 ; +{237.} BZeo_RO2_O8 + C5_RO2_O6 = BZeoO7_C5eO5 : 5.89e-11*1.0 ; +{238.} BZeo_RO2_O8 + C5_RO2_O7 = BZeoO7_C5O6 : 7.27e-11*1.0 ; +{239.} BZeo_RO2_O8 + C5_RO2_O8 = BZeoO7_C5eO7 : 8.65e-11*1.0 ; +{240.} BZeo_RO2_O8 + C5_RO2_O9 = BZeoO7_C5O8 : 1e-10*1.0 ; +{241.} BZeo_RO2_O8 + C5_RO2_O10 = BZeoO7_C5eO9 : 1e-10*1.0 ; +{242.} BZeo_RO2_O8 + BZBIPERO2 = BZeoO7_BZBI : 2.79e-11*0.3 ; +{243.} BZeo_RO2_O8 + BZEMUCCO3 = BZeoO7_BZMUa : 2.62e-11*1.0 ; +{244.} BZeo_RO2_O8 + BZEMUCO2 = BZeoO7_BZMUb : 4.17e-11*1.0 ; +{245.} BZeo_RO2_O8 + C5DIALO2 = BZeoO7_C5DI : 2.02e-12*1.0 ; +{246.} BZeo_RO2_O8 + NPHENO2 = BZeoO7_NPHa : 8.05e-11*1.0 ; +{247.} BZeo_RO2_O8 + PHENO2 = BZeoO7_PHEN : 4.17e-11*1.0 ; +{248.} BZeo_RO2_O8 + MALDIALCO3 = BZeoO7_MALa : 3e-13*1.0 ; +{249.} BZeo_RO2_O8 + EPXDLCO3 = BZeoO7_EPX : 3.75e-12*1.0 ; +{250.} BZeo_RO2_O8 + C3DIALO2 = BZeoO7_C3DI : 3e-13*1.0 ; +{251.} BZeo_RO2_O8 + MALDIALO2 = BZeoO7_MALb : 5.47e-12*1.0 ; +{252.} BZeo_RO2_O8 + C6H5O2 = BZeoO7_C6a : 3e-13*1.0 ; +{253.} BZeo_RO2_O8 + NBZFUO2 = BZeoO7_NBZa : 4.43e-11*1.0 ; +{254.} BZeo_RO2_O8 + BZFUO2 = BZeoO7_BZFU : 5.47e-12*1.0 ; +{255.} BZeo_RO2_O8 + HCOCOHCO3 = BZeoO7_C3a : 3e-13*1.0 ; +{256.} BZeo_RO2_O8 + CATEC1O2 = BZeoO7_CATE : 3e-13*1.0 ; +{257.} BZeo_RO2_O8 + HCOCO3 = BZeoO7_C2a : 3e-13*1.0 ; +{258.} BZeo_RO2_O8 + HCOCH2O2 = BZeoO7_C2b : 3e-13*1.0 ; +{259.} BZeo_RO2_O8 + NPHEN1O2 = BZeoO7_NPHb : 2.36e-11*1.0 ; +{260.} BZeo_RO2_O8 + NNCATECO2 = BZeoO7_NNC : 1e-10*1.0 ; +{261.} BZeo_RO2_O8 + NCATECO2 = BZeoO7_NCAT : 9.43e-11*1.0 ; +{262.} BZeo_RO2_O8 + NBZQO2 = BZeoO7_NBZb : 6.5e-11*1.0 ; +{263.} BZeo_RO2_O8 + PBZQO2 = BZeoO7_PBZ : 2.62e-11*1.0 ; +{264.} BZeo_RO2_O8 + MALANHYO2 = BZeoO7_MALc : 1.75e-11*1.0 ; +{265.} BZeo_RO2_O8 + NDNPHENO2 = BZeoO7_NDN : 1e-10*1.0 ; +{266.} BZeo_RO2_O8 + DNPHENO2 = BZeoO7_DNP : 1e-10*1.0 ; +{267.} BZeo_RO2_O8 + HOCH2CO3 = BZeoO7_C2c : 3e-13*1.0 ; +{268.} BZeo_RO2_O8 + C5CO2OHCO3 = BZeoO7_C5a : 4e-11*1.0 ; +{269.} BZeo_RO2_O8 + C4CO2DBCO3 = BZeoO7_C4a : 1.41e-11*1.0 ; # ROOR formation: BZeo_RO2_O10 -{270.} BZeo_RO2_O10 + BZeo_RO2_O10 = BZeoO9_BZeoO9 : 1e-10*1.0 ; -{271.} BZeo_RO2_O10 + C5_RO2_O6 = BZeoO9_C5eO5 : 8.65e-11*1.0 ; -{272.} BZeo_RO2_O10 + C5_RO2_O7 = BZeoO9_C5O6 : 1e-10*1.0 ; -{273.} BZeo_RO2_O10 + C5_RO2_O8 = BZeoO9_C5eO7 : 1e-10*1.0 ; -{274.} BZeo_RO2_O10 + C5_RO2_O9 = BZeoO9_C5O8 : 1e-10*1.0 ; -{275.} BZeo_RO2_O10 + C5_RO2_O10 = BZeoO9_C5eO9 : 1e-10*1.0 ; -{276.} BZeo_RO2_O10 + BZBIPERO2 = BZeoO9_BZBI : 5.55e-11*1.0 ; -{277.} BZeo_RO2_O10 + BZEMUCCO3 = BZeoO9_BZMUa : 5.37e-11*1.0 ; -{278.} BZeo_RO2_O10 + BZEMUCO2 = BZeoO9_BZMUb : 1.e-10*1.0 ; -{279.} BZeo_RO2_O10 + C5DIALO2 = BZeoO9_C5DI : 2.96e-11*1.0 ; -{280.} BZeo_RO2_O10 + NPHENO2 = BZeoO9_NPHa : 1e-10*1.0 ; -{281.} BZeo_RO2_O10 + PHENO2 = BZeoO9_PHEN : 1.e-10*1.0 ; -{282.} BZeo_RO2_O10 + MALDIALCO3 = BZeoO9_MALa : 1.75e-11*1.0 ; -{283.} BZeo_RO2_O10 + EPXDLCO3 = BZeoO9_EPX : 3.13e-11*1.0 ; -{284.} BZeo_RO2_O10 + C3DIALO2 = BZeoO9_C3DI : 7.2e-12*1.0 ; -{285.} BZeo_RO2_O10 + MALDIALO2 = BZeoO9_MALb : 3.31e-11*1.0 ; -{286.} BZeo_RO2_O10 + C6H5O2 = BZeoO9_C6a : 1.24e-11*1.0 ; -{287.} BZeo_RO2_O10 + NBZFUO2 = BZeoO9_NBZa : 7.19e-11*1.0 ; -{288.} BZeo_RO2_O10 + BZFUO2 = BZeoO9_BZFU : 3.31e-11*1.0 ; -{289.} BZeo_RO2_O10 + HCOCOHCO3 = BZeoO9_C3a : 2.1e-11*1.0 ; -{290.} BZeo_RO2_O10 + CATEC1O2 = BZeoO9_CATE : 2.62e-11*1.0 ; -{291.} BZeo_RO2_O10 + HCOCO3 = BZeoO9_C2a : 3e-13*1.0 ; -{292.} BZeo_RO2_O10 + HCOCH2O2 = BZeoO9_C2b : 3e-13*1.0 ; -{293.} BZeo_RO2_O10 + NPHEN1O2 = BZeoO9_NPHb : 5.12e-11*1.0 ; -{294.} BZeo_RO2_O10 + NNCATECO2 = BZeoO9_NNC : 1e-10*1.0 ; -{295.} BZeo_RO2_O10 + NCATECO2 = BZeoO9_NCAT : 1e-10*1.0 ; -{296.} BZeo_RO2_O10 + NBZQO2 = BZeoO9_NBZb : 9.25e-11*1.0 ; -{297.} BZeo_RO2_O10 + PBZQO2 = BZeoO9_PBZ : 5.37e-11*1.0 ; -{298.} BZeo_RO2_O10 + MALANHYO2 = BZeoO9_MALc : 4.51e-11*1.0 ; -{299.} BZeo_RO2_O10 + NDNPHENO2 = BZeoO9_NDN : 1e-10*1.0 ; -{300.} BZeo_RO2_O10 + DNPHENO2 = BZeoO9_DNP : 1e-10*1.0 ; -{301.} BZeo_RO2_O10 + HOCH2CO3 = BZeoO9_C2c : 3e-13*1.0 ; -{302.} BZeo_RO2_O10 + C5CO2OHCO3 = BZeoO9_C5a : 6.75e-11*1.0 ; -{303.} BZeo_RO2_O10 + C4CO2DBCO3 = BZeoO9_C4a : 4.17e-11*1.0 ; +{270.} BZeo_RO2_O10 + BZeo_RO2_O10 = BZeoO9_BZeoO9 : 1e-10*1.0 ; +{271.} BZeo_RO2_O10 + C5_RO2_O6 = BZeoO9_C5eO5 : 8.65e-11*1.0 ; +{272.} BZeo_RO2_O10 + C5_RO2_O7 = BZeoO9_C5O6 : 1e-10*1.0 ; +{273.} BZeo_RO2_O10 + C5_RO2_O8 = BZeoO9_C5eO7 : 1e-10*1.0 ; +{274.} BZeo_RO2_O10 + C5_RO2_O9 = BZeoO9_C5O8 : 1e-10*1.0 ; +{275.} BZeo_RO2_O10 + C5_RO2_O10 = BZeoO9_C5eO9 : 1e-10*1.0 ; +{276.} BZeo_RO2_O10 + BZBIPERO2 = BZeoO9_BZBI : 5.55e-11*1.0 ; +{277.} BZeo_RO2_O10 + BZEMUCCO3 = BZeoO9_BZMUa : 5.37e-11*1.0 ; +{278.} BZeo_RO2_O10 + BZEMUCO2 = BZeoO9_BZMUb : 1.e-10*1.0 ; +{279.} BZeo_RO2_O10 + C5DIALO2 = BZeoO9_C5DI : 2.96e-11*1.0 ; +{280.} BZeo_RO2_O10 + NPHENO2 = BZeoO9_NPHa : 1e-10*1.0 ; +{281.} BZeo_RO2_O10 + PHENO2 = BZeoO9_PHEN : 1.e-10*1.0 ; +{282.} BZeo_RO2_O10 + MALDIALCO3 = BZeoO9_MALa : 1.75e-11*1.0 ; +{283.} BZeo_RO2_O10 + EPXDLCO3 = BZeoO9_EPX : 3.13e-11*1.0 ; +{284.} BZeo_RO2_O10 + C3DIALO2 = BZeoO9_C3DI : 7.2e-12*1.0 ; +{285.} BZeo_RO2_O10 + MALDIALO2 = BZeoO9_MALb : 3.31e-11*1.0 ; +{286.} BZeo_RO2_O10 + C6H5O2 = BZeoO9_C6a : 1.24e-11*1.0 ; +{287.} BZeo_RO2_O10 + NBZFUO2 = BZeoO9_NBZa : 7.19e-11*1.0 ; +{288.} BZeo_RO2_O10 + BZFUO2 = BZeoO9_BZFU : 3.31e-11*1.0 ; +{289.} BZeo_RO2_O10 + HCOCOHCO3 = BZeoO9_C3a : 2.1e-11*1.0 ; +{290.} BZeo_RO2_O10 + CATEC1O2 = BZeoO9_CATE : 2.62e-11*1.0 ; +{291.} BZeo_RO2_O10 + HCOCO3 = BZeoO9_C2a : 3e-13*1.0 ; +{292.} BZeo_RO2_O10 + HCOCH2O2 = BZeoO9_C2b : 3e-13*1.0 ; +{293.} BZeo_RO2_O10 + NPHEN1O2 = BZeoO9_NPHb : 5.12e-11*1.0 ; +{294.} BZeo_RO2_O10 + NNCATECO2 = BZeoO9_NNC : 1e-10*1.0 ; +{295.} BZeo_RO2_O10 + NCATECO2 = BZeoO9_NCAT : 1e-10*1.0 ; +{296.} BZeo_RO2_O10 + NBZQO2 = BZeoO9_NBZb : 9.25e-11*1.0 ; +{297.} BZeo_RO2_O10 + PBZQO2 = BZeoO9_PBZ : 5.37e-11*1.0 ; +{298.} BZeo_RO2_O10 + MALANHYO2 = BZeoO9_MALc : 4.51e-11*1.0 ; +{299.} BZeo_RO2_O10 + NDNPHENO2 = BZeoO9_NDN : 1e-10*1.0 ; +{300.} BZeo_RO2_O10 + DNPHENO2 = BZeoO9_DNP : 1e-10*1.0 ; +{301.} BZeo_RO2_O10 + HOCH2CO3 = BZeoO9_C2c : 3e-13*1.0 ; +{302.} BZeo_RO2_O10 + C5CO2OHCO3 = BZeoO9_C5a : 6.75e-11*1.0 ; +{303.} BZeo_RO2_O10 + C4CO2DBCO3 = BZeoO9_C4a : 4.17e-11*1.0 ; # ROOR formation: C5_RO2_O6 -{304.} C5_RO2_O6 + C5_RO2_O6 = C5eO5_C5eO5 : 4.86e-11*1.0 ; -{305.} C5_RO2_O6 + C5_RO2_O7 = C5eO5_C5O6 : 6.24e-11*1.0 ; -{306.} C5_RO2_O6 + C5_RO2_O8 = C5eO5_C5eO7 : 7.62e-11*1.0 ; -{307.} C5_RO2_O6 + C5_RO2_O9 = C5eO5_C5O8 : 9e-11*1.0 ; -{308.} C5_RO2_O6 + C5_RO2_O10 = C5eO5_C5eO9 : 1e-10*1.0 ; -{309.} C5_RO2_O6 + BZBIPERO2 = C5eO5_BZBI : 1.75e-11*1.0 ; -{310.} C5_RO2_O6 + BZEMUCCO3 = C5eO5_BZMUa : 1.58e-11*1.0 ; -{311.} C5_RO2_O6 + BZEMUCO2 = C5eO5_BZMUb : 3.13e-11*1.0 ; -{312.} C5_RO2_O6 + C5DIALO2 = C5eO5_C5DI : 3e-13*1.0 ; -{313.} C5_RO2_O6 + NPHENO2 = C5eO5_NPHa : 7.01e-11*1.0 ; -{314.} C5_RO2_O6 + PHENO2 = C5eO5_PHEN : 3.13e-11*1.0 ; -{315.} C5_RO2_O6 + MALDIALCO3 = C5eO5_MALa : 3e-13*1.0 ; -{316.} C5_RO2_O6 + EPXDLCO3 = C5eO5_EPX : 3e-13*1.0 ; -{317.} C5_RO2_O6 + C3DIALO2 = C5eO5_C3DI : 3e-13*1.0 ; -{318.} C5_RO2_O6 + MALDIALO2 = C5eO5_MALb : 3e-13*1.0 ; -{319.} C5_RO2_O6 + C6H5O2 = C5eO5_C6a : 3e-13*1.0 ; -{320.} C5_RO2_O6 + NBZFUO2 = C5eO5_NBZa : 3.39e-11*1.0 ; -{321.} C5_RO2_O6 + BZFUO2 = C5eO5_BZFU : 3e-13*1.0 ; -{322.} C5_RO2_O6 + HCOCOHCO3 = C5eO5_C3a : 3e-13*1.0 ; -{323.} C5_RO2_O6 + CATEC1O2 = C5eO5_CATE : 3e-13*1.0 ; -{324.} C5_RO2_O6 + HCOCO3 = C5eO5_C2a : 3e-13*1.0 ; -{325.} C5_RO2_O6 + HCOCH2O2 = C5eO5_C2b : 3e-13*1.0 ; -{326.} C5_RO2_O6 + NPHEN1O2 = C5eO5_NPHb : 1.32e-11*1.0 ; -{327.} C5_RO2_O6 + NNCATECO2 = C5eO5_NNC : 1e-10*1.0 ; -{328.} C5_RO2_O6 + NCATECO2 = C5eO5_NCAT : 8.39e-11*1.0 ; -{329.} C5_RO2_O6 + NBZQO2 = C5eO5_NBZb : 5.46e-11*1.0 ; -{330.} C5_RO2_O6 + PBZQO2 = C5eO5_PBZ : 1.58e-11*1.0 ; -{331.} C5_RO2_O6 + MALANHYO2 = C5eO5_MALc : 7.2e-12*1.0 ; -{332.} C5_RO2_O6 + NDNPHENO2 = C5eO5_NDN : 1e-10*1.0 ; -{333.} C5_RO2_O6 + DNPHENO2 = C5eO5_DNP : 1e-10*1.0 ; -{334.} C5_RO2_O6 + HOCH2CO3 = C5eO5_C2c : 3e-13*1.0 ; -{335.} C5_RO2_O6 + C5CO2OHCO3 = C5eO5_C5a : 2.96e-11*1.0 ; -{336.} C5_RO2_O6 + C4CO2DBCO3 = C5eO5_C4a : 3.75e-12*1.0 ; +{304.} C5_RO2_O6 + C5_RO2_O6 = C5eO5_C5eO5 : 4.86e-11*1.0 ; +{305.} C5_RO2_O6 + C5_RO2_O7 = C5eO5_C5O6 : 6.24e-11*1.0 ; +{306.} C5_RO2_O6 + C5_RO2_O8 = C5eO5_C5eO7 : 7.62e-11*1.0 ; +{307.} C5_RO2_O6 + C5_RO2_O9 = C5eO5_C5O8 : 9e-11*1.0 ; +{308.} C5_RO2_O6 + C5_RO2_O10 = C5eO5_C5eO9 : 1e-10*1.0 ; +{309.} C5_RO2_O6 + BZBIPERO2 = C5eO5_BZBI : 1.75e-11*1.0 ; +{310.} C5_RO2_O6 + BZEMUCCO3 = C5eO5_BZMUa : 1.58e-11*1.0 ; +{311.} C5_RO2_O6 + BZEMUCO2 = C5eO5_BZMUb : 3.13e-11*1.0 ; +{312.} C5_RO2_O6 + C5DIALO2 = C5eO5_C5DI : 3e-13*1.0 ; +{313.} C5_RO2_O6 + NPHENO2 = C5eO5_NPHa : 7.01e-11*1.0 ; +{314.} C5_RO2_O6 + PHENO2 = C5eO5_PHEN : 3.13e-11*1.0 ; +{315.} C5_RO2_O6 + MALDIALCO3 = C5eO5_MALa : 3e-13*1.0 ; +{316.} C5_RO2_O6 + EPXDLCO3 = C5eO5_EPX : 3e-13*1.0 ; +{317.} C5_RO2_O6 + C3DIALO2 = C5eO5_C3DI : 3e-13*1.0 ; +{318.} C5_RO2_O6 + MALDIALO2 = C5eO5_MALb : 3e-13*1.0 ; +{319.} C5_RO2_O6 + C6H5O2 = C5eO5_C6a : 3e-13*1.0 ; +{320.} C5_RO2_O6 + NBZFUO2 = C5eO5_NBZa : 3.39e-11*1.0 ; +{321.} C5_RO2_O6 + BZFUO2 = C5eO5_BZFU : 3e-13*1.0 ; +{322.} C5_RO2_O6 + HCOCOHCO3 = C5eO5_C3a : 3e-13*1.0 ; +{323.} C5_RO2_O6 + CATEC1O2 = C5eO5_CATE : 3e-13*1.0 ; +{324.} C5_RO2_O6 + HCOCO3 = C5eO5_C2a : 3e-13*1.0 ; +{325.} C5_RO2_O6 + HCOCH2O2 = C5eO5_C2b : 3e-13*1.0 ; +{326.} C5_RO2_O6 + NPHEN1O2 = C5eO5_NPHb : 1.32e-11*1.0 ; +{327.} C5_RO2_O6 + NNCATECO2 = C5eO5_NNC : 1e-10*1.0 ; +{328.} C5_RO2_O6 + NCATECO2 = C5eO5_NCAT : 8.39e-11*1.0 ; +{329.} C5_RO2_O6 + NBZQO2 = C5eO5_NBZb : 5.46e-11*1.0 ; +{330.} C5_RO2_O6 + PBZQO2 = C5eO5_PBZ : 1.58e-11*1.0 ; +{331.} C5_RO2_O6 + MALANHYO2 = C5eO5_MALc : 7.2e-12*1.0 ; +{332.} C5_RO2_O6 + NDNPHENO2 = C5eO5_NDN : 1e-10*1.0 ; +{333.} C5_RO2_O6 + DNPHENO2 = C5eO5_DNP : 1e-10*1.0 ; +{334.} C5_RO2_O6 + HOCH2CO3 = C5eO5_C2c : 3e-13*1.0 ; +{335.} C5_RO2_O6 + C5CO2OHCO3 = C5eO5_C5a : 2.96e-11*1.0 ; +{336.} C5_RO2_O6 + C4CO2DBCO3 = C5eO5_C4a : 3.75e-12*1.0 ; # ROOR formation: C5_RO2_O7 -{337.} C5_RO2_O7 + C5_RO2_O7 = C5O6_C5O6 : 7.62e-11*1.0 ; -{338.} C5_RO2_O7 + C5_RO2_O8 = C5O6_C5eO7 : 9e-11*1.0 ; -{339.} C5_RO2_O7 + C5_RO2_O9 = C5O6_C5O8 : 1e-10*1.0 ; -{340.} C5_RO2_O7 + C5_RO2_O10 = C5O6_C5eO9 : 1e-10*1.0 ; -{341.} C5_RO2_O7 + BZBIPERO2 = C5O6_BZBI : 3.13e-11*1.0 ; -{342.} C5_RO2_O7 + BZEMUCCO3 = C5O6_BZMUa : 2.96e-11*1.0 ; -{343.} C5_RO2_O7 + BZEMUCO2 = C5O6_BZMUb : 4.51e-11*1.0 ; -{344.} C5_RO2_O7 + C5DIALO2 = C5O6_C5DI : 5.47e-12*1.0 ; -{345.} C5_RO2_O7 + NPHENO2 = C5O6_NPHa : 8.39e-11*1.0 ; -{346.} C5_RO2_O7 + PHENO2 = C5O6_PHEN : 4.51e-11*1.0 ; -{347.} C5_RO2_O7 + MALDIALCO3 = C5O6_MALa : 3e-13*1.0 ; -{348.} C5_RO2_O7 + EPXDLCO3 = C5O6_EPX : 7.2e-12*1.0 ; -{349.} C5_RO2_O7 + C3DIALO2 = C5O6_C3DI : 3e-13*1.0 ; -{350.} C5_RO2_O7 + MALDIALO2 = C5O6_MALb : 8.92e-12*1.0 ; -{351.} C5_RO2_O7 + C6H5O2 = C5O6_C6a : 3e-13*1.0 ; -{352.} C5_RO2_O7 + NBZFUO2 = C5O6_NBZa : 4.77e-11*1.0 ; -{353.} C5_RO2_O7 + BZFUO2 = C5O6_BZFU : 8.92e-12*1.0 ; -{354.} C5_RO2_O7 + HCOCOHCO3 = C5O6_C3a : 3e-13*1.0 ; -{355.} C5_RO2_O7 + CATEC1O2 = C5O6_CATE : 2.02e-12*1.0 ; -{356.} C5_RO2_O7 + HCOCO3 = C5O6_C2a : 3e-13*1.0 ; -{357.} C5_RO2_O7 + HCOCH2O2 = C5O6_C2b : 3e-13*1.0 ; -{358.} C5_RO2_O7 + NPHEN1O2 = C5O6_NPHb : 2.7e-11*1.0 ; -{359.} C5_RO2_O7 + NNCATECO2 = C5O6_NNC : 1e-10*1.0 ; -{360.} C5_RO2_O7 + NCATECO2 = C5O6_NCAT : 9.77e-11*1.0 ; -{361.} C5_RO2_O7 + NBZQO2 = C5O6_NBZb : 6.84e-11*1.0 ; -{362.} C5_RO2_O7 + PBZQO2 = C5O6_PBZ : 2.96e-11*1.0 ; -{363.} C5_RO2_O7 + MALANHYO2 = C5O6_MALc : 2.1e-11*1.0 ; -{364.} C5_RO2_O7 + NDNPHENO2 = C5O6_NDN : 1e-10*1.0 ; -{365.} C5_RO2_O7 + DNPHENO2 = C5O6_DNP : 1e-10*1.0 ; -{366.} C5_RO2_O7 + HOCH2CO3 = C5O6_C2c : 3e-13*1.0 ; -{367.} C5_RO2_O7 + C5CO2OHCO3 = C5O6_C5a : 4.34e-11*1.0 ; -{368.} C5_RO2_O7 + C4CO2DBCO3 = C5O6_C4a : 1.75e-11*1.0 ; +{337.} C5_RO2_O7 + C5_RO2_O7 = C5O6_C5O6 : 7.62e-11*1.0 ; +{338.} C5_RO2_O7 + C5_RO2_O8 = C5O6_C5eO7 : 9e-11*1.0 ; +{339.} C5_RO2_O7 + C5_RO2_O9 = C5O6_C5O8 : 1e-10*1.0 ; +{340.} C5_RO2_O7 + C5_RO2_O10 = C5O6_C5eO9 : 1e-10*1.0 ; +{341.} C5_RO2_O7 + BZBIPERO2 = C5O6_BZBI : 3.13e-11*1.0 ; +{342.} C5_RO2_O7 + BZEMUCCO3 = C5O6_BZMUa : 2.96e-11*1.0 ; +{343.} C5_RO2_O7 + BZEMUCO2 = C5O6_BZMUb : 4.51e-11*1.0 ; +{344.} C5_RO2_O7 + C5DIALO2 = C5O6_C5DI : 5.47e-12*1.0 ; +{345.} C5_RO2_O7 + NPHENO2 = C5O6_NPHa : 8.39e-11*1.0 ; +{346.} C5_RO2_O7 + PHENO2 = C5O6_PHEN : 4.51e-11*1.0 ; +{347.} C5_RO2_O7 + MALDIALCO3 = C5O6_MALa : 3e-13*1.0 ; +{348.} C5_RO2_O7 + EPXDLCO3 = C5O6_EPX : 7.2e-12*1.0 ; +{349.} C5_RO2_O7 + C3DIALO2 = C5O6_C3DI : 3e-13*1.0 ; +{350.} C5_RO2_O7 + MALDIALO2 = C5O6_MALb : 8.92e-12*1.0 ; +{351.} C5_RO2_O7 + C6H5O2 = C5O6_C6a : 3e-13*1.0 ; +{352.} C5_RO2_O7 + NBZFUO2 = C5O6_NBZa : 4.77e-11*1.0 ; +{353.} C5_RO2_O7 + BZFUO2 = C5O6_BZFU : 8.92e-12*1.0 ; +{354.} C5_RO2_O7 + HCOCOHCO3 = C5O6_C3a : 3e-13*1.0 ; +{355.} C5_RO2_O7 + CATEC1O2 = C5O6_CATE : 2.02e-12*1.0 ; +{356.} C5_RO2_O7 + HCOCO3 = C5O6_C2a : 3e-13*1.0 ; +{357.} C5_RO2_O7 + HCOCH2O2 = C5O6_C2b : 3e-13*1.0 ; +{358.} C5_RO2_O7 + NPHEN1O2 = C5O6_NPHb : 2.7e-11*1.0 ; +{359.} C5_RO2_O7 + NNCATECO2 = C5O6_NNC : 1e-10*1.0 ; +{360.} C5_RO2_O7 + NCATECO2 = C5O6_NCAT : 9.77e-11*1.0 ; +{361.} C5_RO2_O7 + NBZQO2 = C5O6_NBZb : 6.84e-11*1.0 ; +{362.} C5_RO2_O7 + PBZQO2 = C5O6_PBZ : 2.96e-11*1.0 ; +{363.} C5_RO2_O7 + MALANHYO2 = C5O6_MALc : 2.1e-11*1.0 ; +{364.} C5_RO2_O7 + NDNPHENO2 = C5O6_NDN : 1e-10*1.0 ; +{365.} C5_RO2_O7 + DNPHENO2 = C5O6_DNP : 1e-10*1.0 ; +{366.} C5_RO2_O7 + HOCH2CO3 = C5O6_C2c : 3e-13*1.0 ; +{367.} C5_RO2_O7 + C5CO2OHCO3 = C5O6_C5a : 4.34e-11*1.0 ; +{368.} C5_RO2_O7 + C4CO2DBCO3 = C5O6_C4a : 1.75e-11*1.0 ; # ROOR formation: C5_RO2_O8 -{369.} C5_RO2_O8 + C5_RO2_O8 = C5eO7_C5eO7 : 1e-10*1.0 ; -{370.} C5_RO2_O8 + C5_RO2_O9 = C5eO7_C5O8 : 1e-10*1.0 ; -{371.} C5_RO2_O8 + C5_RO2_O10 = C5eO7_C5eO9 : 1e-10*1.0 ; -{372.} C5_RO2_O8 + BZBIPERO2 = C5eO7_BZBI : 4.51e-11*0.3 ; -{373.} C5_RO2_O8 + BZEMUCCO3 = C5eO7_BZMUa : 4.34e-11*1.0 ; -{374.} C5_RO2_O8 + BZEMUCO2 = C5eO7_BZMUb : 5.89e-11*1.0 ; -{375.} C5_RO2_O8 + C5DIALO2 = C5eO7_C5DI : 1.93e-11*1.0 ; -{376.} C5_RO2_O8 + NPHENO2 = C5eO7_NPHa : 9.77e-11*1.0 ; -{377.} C5_RO2_O8 + PHENO2 = C5eO7_PHEN : 5.89e-11*1.0 ; -{378.} C5_RO2_O8 + MALDIALCO3 = C5eO7_MALa : 7.2e-12*1.0 ; -{379.} C5_RO2_O8 + EPXDLCO3 = C5eO7_EPX : 2.1e-11*1.0 ; -{380.} C5_RO2_O8 + C3DIALO2 = C5eO7_C3DI : 3e-13*1.0 ; -{381.} C5_RO2_O8 + MALDIALO2 = C5eO7_MALb : 2.27e-11*1.0 ; -{382.} C5_RO2_O8 + C6H5O2 = C5eO7_C6a : 2.02e-12*1.0 ; -{383.} C5_RO2_O8 + NBZFUO2 = C5eO7_NBZa : 6.15e-11*1.0 ; -{384.} C5_RO2_O8 + BZFUO2 = C5eO7_BZFU : 2.27e-11*1.0 ; -{385.} C5_RO2_O8 + HCOCOHCO3 = C5eO7_C3a : 1.06e-11*1.0 ; -{386.} C5_RO2_O8 + CATEC1O2 = C5eO7_CATE : 1.58e-11*1.0 ; -{387.} C5_RO2_O8 + HCOCO3 = C5eO7_C2a : 3e-13*1.0 ; -{388.} C5_RO2_O8 + HCOCH2O2 = C5eO7_C2b : 3e-13*1.0 ; -{389.} C5_RO2_O8 + NPHEN1O2 = C5eO7_NPHb : 4.08e-11*1.0 ; -{390.} C5_RO2_O8 + NNCATECO2 = C5eO7_NNC : 1e-10*1.0 ; -{391.} C5_RO2_O8 + NCATECO2 = C5eO7_NCAT : 1e-10*1.0 ; -{392.} C5_RO2_O8 + NBZQO2 = C5eO7_NBZb : 8.22e-11*1.0 ; -{393.} C5_RO2_O8 + PBZQO2 = C5eO7_PBZ : 4.34e-11*1.0 ; -{394.} C5_RO2_O8 + MALANHYO2 = C5eO7_MALc : 3.48e-11*1.0 ; -{395.} C5_RO2_O8 + NDNPHENO2 = C5eO7_NDN : 1e-10*1.0 ; -{396.} C5_RO2_O8 + DNPHENO2 = C5eO7_DNP : 1e-10*1.0 ; -{397.} C5_RO2_O8 + HOCH2CO3 = C5eO7_C2c : 3e-13*1.0 ; -{398.} C5_RO2_O8 + C5CO2OHCO3 = C5eO7_C5a : 5.72e-11*1.0 ; -{399.} C5_RO2_O8 + C4CO2DBCO3 = C5eO7_C4a : 3.13e-11*1.0 ; +{369.} C5_RO2_O8 + C5_RO2_O8 = C5eO7_C5eO7 : 1e-10*1.0 ; +{370.} C5_RO2_O8 + C5_RO2_O9 = C5eO7_C5O8 : 1e-10*1.0 ; +{371.} C5_RO2_O8 + C5_RO2_O10 = C5eO7_C5eO9 : 1e-10*1.0 ; +{372.} C5_RO2_O8 + BZBIPERO2 = C5eO7_BZBI : 4.51e-11*0.3 ; +{373.} C5_RO2_O8 + BZEMUCCO3 = C5eO7_BZMUa : 4.34e-11*1.0 ; +{374.} C5_RO2_O8 + BZEMUCO2 = C5eO7_BZMUb : 5.89e-11*1.0 ; +{375.} C5_RO2_O8 + C5DIALO2 = C5eO7_C5DI : 1.93e-11*1.0 ; +{376.} C5_RO2_O8 + NPHENO2 = C5eO7_NPHa : 9.77e-11*1.0 ; +{377.} C5_RO2_O8 + PHENO2 = C5eO7_PHEN : 5.89e-11*1.0 ; +{378.} C5_RO2_O8 + MALDIALCO3 = C5eO7_MALa : 7.2e-12*1.0 ; +{379.} C5_RO2_O8 + EPXDLCO3 = C5eO7_EPX : 2.1e-11*1.0 ; +{380.} C5_RO2_O8 + C3DIALO2 = C5eO7_C3DI : 3e-13*1.0 ; +{381.} C5_RO2_O8 + MALDIALO2 = C5eO7_MALb : 2.27e-11*1.0 ; +{382.} C5_RO2_O8 + C6H5O2 = C5eO7_C6a : 2.02e-12*1.0 ; +{383.} C5_RO2_O8 + NBZFUO2 = C5eO7_NBZa : 6.15e-11*1.0 ; +{384.} C5_RO2_O8 + BZFUO2 = C5eO7_BZFU : 2.27e-11*1.0 ; +{385.} C5_RO2_O8 + HCOCOHCO3 = C5eO7_C3a : 1.06e-11*1.0 ; +{386.} C5_RO2_O8 + CATEC1O2 = C5eO7_CATE : 1.58e-11*1.0 ; +{387.} C5_RO2_O8 + HCOCO3 = C5eO7_C2a : 3e-13*1.0 ; +{388.} C5_RO2_O8 + HCOCH2O2 = C5eO7_C2b : 3e-13*1.0 ; +{389.} C5_RO2_O8 + NPHEN1O2 = C5eO7_NPHb : 4.08e-11*1.0 ; +{390.} C5_RO2_O8 + NNCATECO2 = C5eO7_NNC : 1e-10*1.0 ; +{391.} C5_RO2_O8 + NCATECO2 = C5eO7_NCAT : 1e-10*1.0 ; +{392.} C5_RO2_O8 + NBZQO2 = C5eO7_NBZb : 8.22e-11*1.0 ; +{393.} C5_RO2_O8 + PBZQO2 = C5eO7_PBZ : 4.34e-11*1.0 ; +{394.} C5_RO2_O8 + MALANHYO2 = C5eO7_MALc : 3.48e-11*1.0 ; +{395.} C5_RO2_O8 + NDNPHENO2 = C5eO7_NDN : 1e-10*1.0 ; +{396.} C5_RO2_O8 + DNPHENO2 = C5eO7_DNP : 1e-10*1.0 ; +{397.} C5_RO2_O8 + HOCH2CO3 = C5eO7_C2c : 3e-13*1.0 ; +{398.} C5_RO2_O8 + C5CO2OHCO3 = C5eO7_C5a : 5.72e-11*1.0 ; +{399.} C5_RO2_O8 + C4CO2DBCO3 = C5eO7_C4a : 3.13e-11*1.0 ; # ROOR formation: C5_RO2_O9 -{400.} C5_RO2_O9 + C5_RO2_O9 = C5O8_C5O8 : 1e-10*1.0 ; -{401.} C5_RO2_O9 + C5_RO2_O10 = C5O8_C5eO9 : 1e-10*1.0 ; -{402.} C5_RO2_O9 + BZBIPERO2 = C5O8_BZBI : 5.89e-11*1.0 ; -{403.} C5_RO2_O9 + BZEMUCCO3 = C5O8_BZMUa : 5.72e-11*1.0 ; -{404.} C5_RO2_O9 + BZEMUCO2 = C5O8_BZMUb : 7.27e-11*1.0 ; -{405.} C5_RO2_O9 + C5DIALO2 = C5O8_C5DI : 3.31e-11*1.0 ; -{406.} C5_RO2_O9 + NPHENO2 = C5O8_NPHa : 1e-10*1.0 ; -{407.} C5_RO2_O9 + PHENO2 = C5O8_PHEN : 7.27e-11*1.0 ; -{408.} C5_RO2_O9 + MALDIALCO3 = C5O8_MALa : 2.1e-11*1.0 ; -{409.} C5_RO2_O9 + EPXDLCO3 = C5O8_EPX : 3.48e-11*1.0 ; -{410.} C5_RO2_O9 + C3DIALO2 = C5O8_C3DI : 1.06e-11*1.0 ; -{411.} C5_RO2_O9 + MALDIALO2 = C5O8_MALb : 3.65e-11*1.0 ; -{412.} C5_RO2_O9 + C6H5O2 = C5O8_C6a : 1.58e-11*1.0 ; -{413.} C5_RO2_O9 + NBZFUO2 = C5O8_NBZa : 7.53e-11*1.0 ; -{414.} C5_RO2_O9 + BZFUO2 = C5O8_BZFU : 3.65e-11*1.0 ; -{415.} C5_RO2_O9 + HCOCOHCO3 = C5O8_C3a : 2.44e-11*1.0 ; -{416.} C5_RO2_O9 + CATEC1O2 = C5O8_CATE : 2.96e-11*1.0 ; -{417.} C5_RO2_O9 + HCOCO3 = C5O8_C2a : 3e-13*1.0 ; -{418.} C5_RO2_O9 + HCOCH2O2 = C5O8_C2b : 3e-13*1.0 ; -{419.} C5_RO2_O9 + NPHEN1O2 = C5O8_NPHb : 5.46e-11*1.0 ; -{420.} C5_RO2_O9 + NNCATECO2 = C5O8_NNC : 1e-10*1.0 ; -{421.} C5_RO2_O9 + NCATECO2 = C5O8_NCAT : 1e-10*1.0 ; -{422.} C5_RO2_O9 + NBZQO2 = C5O8_NBZb : 9.6e-11*1.0 ; -{423.} C5_RO2_O9 + PBZQO2 = C5O8_PBZ : 5.72e-11*1.0 ; -{424.} C5_RO2_O9 + MALANHYO2 = C5O8_MALc : 4.86e-11*1.0 ; -{425.} C5_RO2_O9 + NDNPHENO2 = C5O8_NDN : 1e-10*1.0 ; -{426.} C5_RO2_O9 + DNPHENO2 = C5O8_DNP : 1e-10*1.0 ; -{427.} C5_RO2_O9 + HOCH2CO3 = C5O8_C2c : 3e-13*1.0 ; -{428.} C5_RO2_O9 + C5CO2OHCO3 = C5O8_C5a : 7.1e-11*1.0 ; -{429.} C5_RO2_O9 + C4CO2DBCO3 = C5O8_C4a : 4.51e-11*1.0 ; +{400.} C5_RO2_O9 + C5_RO2_O9 = C5O8_C5O8 : 1e-10*1.0 ; +{401.} C5_RO2_O9 + C5_RO2_O10 = C5O8_C5eO9 : 1e-10*1.0 ; +{402.} C5_RO2_O9 + BZBIPERO2 = C5O8_BZBI : 5.89e-11*1.0 ; +{403.} C5_RO2_O9 + BZEMUCCO3 = C5O8_BZMUa : 5.72e-11*1.0 ; +{404.} C5_RO2_O9 + BZEMUCO2 = C5O8_BZMUb : 7.27e-11*1.0 ; +{405.} C5_RO2_O9 + C5DIALO2 = C5O8_C5DI : 3.31e-11*1.0 ; +{406.} C5_RO2_O9 + NPHENO2 = C5O8_NPHa : 1e-10*1.0 ; +{407.} C5_RO2_O9 + PHENO2 = C5O8_PHEN : 7.27e-11*1.0 ; +{408.} C5_RO2_O9 + MALDIALCO3 = C5O8_MALa : 2.1e-11*1.0 ; +{409.} C5_RO2_O9 + EPXDLCO3 = C5O8_EPX : 3.48e-11*1.0 ; +{410.} C5_RO2_O9 + C3DIALO2 = C5O8_C3DI : 1.06e-11*1.0 ; +{411.} C5_RO2_O9 + MALDIALO2 = C5O8_MALb : 3.65e-11*1.0 ; +{412.} C5_RO2_O9 + C6H5O2 = C5O8_C6a : 1.58e-11*1.0 ; +{413.} C5_RO2_O9 + NBZFUO2 = C5O8_NBZa : 7.53e-11*1.0 ; +{414.} C5_RO2_O9 + BZFUO2 = C5O8_BZFU : 3.65e-11*1.0 ; +{415.} C5_RO2_O9 + HCOCOHCO3 = C5O8_C3a : 2.44e-11*1.0 ; +{416.} C5_RO2_O9 + CATEC1O2 = C5O8_CATE : 2.96e-11*1.0 ; +{417.} C5_RO2_O9 + HCOCO3 = C5O8_C2a : 3e-13*1.0 ; +{418.} C5_RO2_O9 + HCOCH2O2 = C5O8_C2b : 3e-13*1.0 ; +{419.} C5_RO2_O9 + NPHEN1O2 = C5O8_NPHb : 5.46e-11*1.0 ; +{420.} C5_RO2_O9 + NNCATECO2 = C5O8_NNC : 1e-10*1.0 ; +{421.} C5_RO2_O9 + NCATECO2 = C5O8_NCAT : 1e-10*1.0 ; +{422.} C5_RO2_O9 + NBZQO2 = C5O8_NBZb : 9.6e-11*1.0 ; +{423.} C5_RO2_O9 + PBZQO2 = C5O8_PBZ : 5.72e-11*1.0 ; +{424.} C5_RO2_O9 + MALANHYO2 = C5O8_MALc : 4.86e-11*1.0 ; +{425.} C5_RO2_O9 + NDNPHENO2 = C5O8_NDN : 1e-10*1.0 ; +{426.} C5_RO2_O9 + DNPHENO2 = C5O8_DNP : 1e-10*1.0 ; +{427.} C5_RO2_O9 + HOCH2CO3 = C5O8_C2c : 3e-13*1.0 ; +{428.} C5_RO2_O9 + C5CO2OHCO3 = C5O8_C5a : 7.1e-11*1.0 ; +{429.} C5_RO2_O9 + C4CO2DBCO3 = C5O8_C4a : 4.51e-11*1.0 ; # ROOR formation: C5_RO2_O10 -{430.} C5_RO2_O10 + C5_RO2_O10 = C5eO9_C5eO9 : 1e-10*1.0 ; -{431.} C5_RO2_O10 + BZBIPERO2 = C5eO9_BZBI : 7.27e-11*1.0 ; -{432.} C5_RO2_O10 + BZEMUCCO3 = C5eO9_BZMUa : 7.1e-11*1.0 ; -{433.} C5_RO2_O10 + BZEMUCO2 = C5eO9_BZMUb : 8.65e-11*1.0 ; -{434.} C5_RO2_O10 + C5DIALO2 = C5eO9_C5DI : 4.69e-11*1.0 ; -{435.} C5_RO2_O10 + NPHENO2 = C5eO9_NPHa : 1e-10*1.0 ; -{436.} C5_RO2_O10 + PHENO2 = C5eO9_PHEN : 8.65e-11*1.0 ; -{437.} C5_RO2_O10 + MALDIALCO3 = C5eO9_MALa : 3.48e-11*1.0 ; -{438.} C5_RO2_O10 + EPXDLCO3 = C5eO9_EPX : 4.86e-11*1.0 ; -{439.} C5_RO2_O10 + C3DIALO2 = C5eO9_C3DI : 2.44e-11*1.0 ; -{440.} C5_RO2_O10 + MALDIALO2 = C5eO9_MALb : 5.03e-11*1.0 ; -{441.} C5_RO2_O10 + C6H5O2 = C5eO9_C6a : 2.96e-11*1.0 ; -{442.} C5_RO2_O10 + NBZFUO2 = C5eO9_NBZa : 8.91e-11*1.0 ; -{443.} C5_RO2_O10 + BZFUO2 = C5eO9_BZFU : 5.03e-11*1.0 ; -{444.} C5_RO2_O10 + HCOCOHCO3 = C5eO9_C3a : 3.82e-11*1.0 ; -{445.} C5_RO2_O10 + CATEC1O2 = C5eO9_CATE : 4.34e-11*1.0 ; -{446.} C5_RO2_O10 + HCOCO3 = C5eO9_C2a : 1.24e-11*1.0 ; -{447.} C5_RO2_O10 + HCOCH2O2 = C5eO9_C2b : 3e-13*1.0 ; -{448.} C5_RO2_O10 + NPHEN1O2 = C5eO9_NPHb : 6.84e-11*1.0 ; -{449.} C5_RO2_O10 + NNCATECO2 = C5eO9_NNC : 1e-10*1.0 ; -{450.} C5_RO2_O10 + NCATECO2 = C5eO9_NCAT : 1e-10*1.0 ; -{451.} C5_RO2_O10 + NBZQO2 = C5eO9_NBZb : 1e-10*1.0 ; -{452.} C5_RO2_O10 + PBZQO2 = C5eO9_PBZ : 7.1e-11*1.0 ; -{453.} C5_RO2_O10 + MALANHYO2 = C5eO9_MALc : 6.24e-11*1.0 ; -{454.} C5_RO2_O10 + NDNPHENO2 = C5eO9_NDN : 1e-10*1.0 ; -{455.} C5_RO2_O10 + DNPHENO2 = C5eO9_DNP : 1e-10*1.0 ; -{456.} C5_RO2_O10 + HOCH2CO3 = C5eO9_C2c : 1.41e-11*1.0 ; -{457.} C5_RO2_O10 + C5CO2OHCO3 = C5eO9_C5a : 8.48e-11*1.0 ; -{458.} C5_RO2_O10 + C4CO2DBCO3 = C5eO9_C4a : 5.89e-11*1.0 ; +{430.} C5_RO2_O10 + C5_RO2_O10 = C5eO9_C5eO9 : 1e-10*1.0 ; +{431.} C5_RO2_O10 + BZBIPERO2 = C5eO9_BZBI : 7.27e-11*1.0 ; +{432.} C5_RO2_O10 + BZEMUCCO3 = C5eO9_BZMUa : 7.1e-11*1.0 ; +{433.} C5_RO2_O10 + BZEMUCO2 = C5eO9_BZMUb : 8.65e-11*1.0 ; +{434.} C5_RO2_O10 + C5DIALO2 = C5eO9_C5DI : 4.69e-11*1.0 ; +{435.} C5_RO2_O10 + NPHENO2 = C5eO9_NPHa : 1e-10*1.0 ; +{436.} C5_RO2_O10 + PHENO2 = C5eO9_PHEN : 8.65e-11*1.0 ; +{437.} C5_RO2_O10 + MALDIALCO3 = C5eO9_MALa : 3.48e-11*1.0 ; +{438.} C5_RO2_O10 + EPXDLCO3 = C5eO9_EPX : 4.86e-11*1.0 ; +{439.} C5_RO2_O10 + C3DIALO2 = C5eO9_C3DI : 2.44e-11*1.0 ; +{440.} C5_RO2_O10 + MALDIALO2 = C5eO9_MALb : 5.03e-11*1.0 ; +{441.} C5_RO2_O10 + C6H5O2 = C5eO9_C6a : 2.96e-11*1.0 ; +{442.} C5_RO2_O10 + NBZFUO2 = C5eO9_NBZa : 8.91e-11*1.0 ; +{443.} C5_RO2_O10 + BZFUO2 = C5eO9_BZFU : 5.03e-11*1.0 ; +{444.} C5_RO2_O10 + HCOCOHCO3 = C5eO9_C3a : 3.82e-11*1.0 ; +{445.} C5_RO2_O10 + CATEC1O2 = C5eO9_CATE : 4.34e-11*1.0 ; +{446.} C5_RO2_O10 + HCOCO3 = C5eO9_C2a : 1.24e-11*1.0 ; +{447.} C5_RO2_O10 + HCOCH2O2 = C5eO9_C2b : 3e-13*1.0 ; +{448.} C5_RO2_O10 + NPHEN1O2 = C5eO9_NPHb : 6.84e-11*1.0 ; +{449.} C5_RO2_O10 + NNCATECO2 = C5eO9_NNC : 1e-10*1.0 ; +{450.} C5_RO2_O10 + NCATECO2 = C5eO9_NCAT : 1e-10*1.0 ; +{451.} C5_RO2_O10 + NBZQO2 = C5eO9_NBZb : 1e-10*1.0 ; +{452.} C5_RO2_O10 + PBZQO2 = C5eO9_PBZ : 7.1e-11*1.0 ; +{453.} C5_RO2_O10 + MALANHYO2 = C5eO9_MALc : 6.24e-11*1.0 ; +{454.} C5_RO2_O10 + NDNPHENO2 = C5eO9_NDN : 1e-10*1.0 ; +{455.} C5_RO2_O10 + DNPHENO2 = C5eO9_DNP : 1e-10*1.0 ; +{456.} C5_RO2_O10 + HOCH2CO3 = C5eO9_C2c : 1.41e-11*1.0 ; +{457.} C5_RO2_O10 + C5CO2OHCO3 = C5eO9_C5a : 8.48e-11*1.0 ; +{458.} C5_RO2_O10 + C4CO2DBCO3 = C5eO9_C4a : 5.89e-11*1.0 ; # ROOR formation: BZBIPERO2 -{459.} BZBIPERO2 + BZBIPERO2 = BZBI_BZBI : 3e-13*0.7 ; -{460.} BZBIPERO2 + BZEMUCCO3 = BZBI_BZMUa : 3e-13*1.0 ; -{461.} BZBIPERO2 + BZEMUCO2 = BZBI_BZMUb : 3e-13*1.0 ; -{462.} BZBIPERO2 + C5DIALO2 = BZBI_C5DI : 3e-13*1.0 ; -{463.} BZBIPERO2 + NPHENO2 = BZBI_NPHa : 3.91e-11*1.0 ; -{464.} BZBIPERO2 + PHENO2 = BZBI_PHEN : 3e-13*1.0 ; -{465.} BZBIPERO2 + MALDIALCO3 = BZBI_MALa : 3e-13*1.0 ; -{466.} BZBIPERO2 + EPXDLCO3 = BZBI_EPX : 3e-13*1.0 ; -{467.} BZBIPERO2 + C3DIALO2 = BZBI_C3DI : 3e-13*1.0 ; -{468.} BZBIPERO2 + MALDIALO2 = BZBI_MALb : 3e-13*1.0 ; -{469.} BZBIPERO2 + C6H5O2 = BZBI_C6a : 3e-13*1.0 ; -{470.} BZBIPERO2 + NBZFUO2 = BZBI_NBZa : 2.89e-12*1.0 ; -{471.} BZBIPERO2 + BZFUO2 = BZBI_BZFU : 3e-13*1.0 ; -{472.} BZBIPERO2 + HCOCOHCO3 = BZBI_C3a : 3e-13*1.0 ; -{473.} BZBIPERO2 + CATEC1O2 = BZBI_CATE : 3e-13*1.0 ; -{474.} BZBIPERO2 + HCOCO3 = BZBI_C2a : 3e-13*1.0 ; -{475.} BZBIPERO2 + HCOCH2O2 = BZBI_C2b : 3e-13*1.0 ; -{476.} BZBIPERO2 + NPHEN1O2 = BZBI_NPHb : 3e-13*1.0 ; -{477.} BZBIPERO2 + NNCATECO2 = BZBI_NNC : 9.17e-11*1.0 ; -{478.} BZBIPERO2 + NCATECO2 = BZBI_NCAT : 5.29e-11*1.0 ; -{479.} BZBIPERO2 + NBZQO2 = BZBI_NBZb : 2.36e-11*1.0 ; -{480.} BZBIPERO2 + PBZQO2 = BZBI_PBZ : 3e-13*1.0 ; -{481.} BZBIPERO2 + MALANHYO2 = BZBI_MALc : 3e-13*1.0 ; -{482.} BZBIPERO2 + NDNPHENO2 = BZBI_NDN : 1e-10*1.0 ; -{483.} BZBIPERO2 + DNPHENO2 = BZBI_DNP : 7.79e-11*1.0 ; -{484.} BZBIPERO2 + HOCH2CO3 = BZBI_C2c : 3e-13*1.0 ; -{485.} BZBIPERO2 + C5CO2OHCO3 = BZBI_C5a : 3e-13*1.0 ; -{486.} BZBIPERO2 + C4CO2DBCO3 = BZBI_C4a : 3e-13*1.0 ; +{459.} BZBIPERO2 + BZBIPERO2 = BZBI_BZBI : 3e-13*0.7 ; +{460.} BZBIPERO2 + BZEMUCCO3 = BZBI_BZMUa : 3e-13*1.0 ; +{461.} BZBIPERO2 + BZEMUCO2 = BZBI_BZMUb : 3e-13*1.0 ; +{462.} BZBIPERO2 + C5DIALO2 = BZBI_C5DI : 3e-13*1.0 ; +{463.} BZBIPERO2 + NPHENO2 = BZBI_NPHa : 3.91e-11*1.0 ; +{464.} BZBIPERO2 + PHENO2 = BZBI_PHEN : 3e-13*1.0 ; +{465.} BZBIPERO2 + MALDIALCO3 = BZBI_MALa : 3e-13*1.0 ; +{466.} BZBIPERO2 + EPXDLCO3 = BZBI_EPX : 3e-13*1.0 ; +{467.} BZBIPERO2 + C3DIALO2 = BZBI_C3DI : 3e-13*1.0 ; +{468.} BZBIPERO2 + MALDIALO2 = BZBI_MALb : 3e-13*1.0 ; +{469.} BZBIPERO2 + C6H5O2 = BZBI_C6a : 3e-13*1.0 ; +{470.} BZBIPERO2 + NBZFUO2 = BZBI_NBZa : 2.89e-12*1.0 ; +{471.} BZBIPERO2 + BZFUO2 = BZBI_BZFU : 3e-13*1.0 ; +{472.} BZBIPERO2 + HCOCOHCO3 = BZBI_C3a : 3e-13*1.0 ; +{473.} BZBIPERO2 + CATEC1O2 = BZBI_CATE : 3e-13*1.0 ; +{474.} BZBIPERO2 + HCOCO3 = BZBI_C2a : 3e-13*1.0 ; +{475.} BZBIPERO2 + HCOCH2O2 = BZBI_C2b : 3e-13*1.0 ; +{476.} BZBIPERO2 + NPHEN1O2 = BZBI_NPHb : 3e-13*1.0 ; +{477.} BZBIPERO2 + NNCATECO2 = BZBI_NNC : 9.17e-11*1.0 ; +{478.} BZBIPERO2 + NCATECO2 = BZBI_NCAT : 5.29e-11*1.0 ; +{479.} BZBIPERO2 + NBZQO2 = BZBI_NBZb : 2.36e-11*1.0 ; +{480.} BZBIPERO2 + PBZQO2 = BZBI_PBZ : 3e-13*1.0 ; +{481.} BZBIPERO2 + MALANHYO2 = BZBI_MALc : 3e-13*1.0 ; +{482.} BZBIPERO2 + NDNPHENO2 = BZBI_NDN : 1e-10*1.0 ; +{483.} BZBIPERO2 + DNPHENO2 = BZBI_DNP : 7.79e-11*1.0 ; +{484.} BZBIPERO2 + HOCH2CO3 = BZBI_C2c : 3e-13*1.0 ; +{485.} BZBIPERO2 + C5CO2OHCO3 = BZBI_C5a : 3e-13*1.0 ; +{486.} BZBIPERO2 + C4CO2DBCO3 = BZBI_C4a : 3e-13*1.0 ; # ROOR formation: BZEMUCCO3 -{487.} BZEMUCCO3 + BZEMUCCO3 = BZMUa_BZMUa : 3e-13*1.0 ; -{488.} BZEMUCCO3 + BZEMUCO2 = BZMUa_BZMUb : 3e-13*1.0 ; -{489.} BZEMUCCO3 + C5DIALO2 = BZMUa_C5DI : 3e-13*1.0 ; -{490.} BZEMUCCO3 + NPHENO2 = BZMUa_NPHa : 3.74e-11*1.0 ; -{491.} BZEMUCCO3 + PHENO2 = BZMUa_PHEN : 3e-13*1.0 ; -{492.} BZEMUCCO3 + MALDIALCO3 = BZMUa_MALa : 3e-13*1.0 ; -{493.} BZEMUCCO3 + EPXDLCO3 = BZMUa_EPX : 3e-13*1.0 ; -{494.} BZEMUCCO3 + C3DIALO2 = BZMUa_C3DI : 3e-13*1.0 ; -{495.} BZEMUCCO3 + MALDIALO2 = BZMUa_MALb : 3e-13*1.0 ; -{496.} BZEMUCCO3 + C6H5O2 = BZMUa_C6a : 3e-13*1.0 ; -{497.} BZEMUCCO3 + NBZFUO2 = BZMUa_NBZa : 1.16e-12*1.0 ; -{498.} BZEMUCCO3 + BZFUO2 = BZMUa_BZFU : 3e-13*1.0 ; -{499.} BZEMUCCO3 + HCOCOHCO3 = BZMUa_C3a : 3e-13*1.0 ; -{500.} BZEMUCCO3 + CATEC1O2 = BZMUa_CATE : 3e-13*1.0 ; -{501.} BZEMUCCO3 + HCOCO3 = BZMUa_C2a : 3e-13*1.0 ; -{502.} BZEMUCCO3 + HCOCH2O2 = BZMUa_C2b : 3e-13*1.0 ; -{503.} BZEMUCCO3 + NPHEN1O2 = BZMUa_NPHb : 3e-13*1.0 ; -{504.} BZEMUCCO3 + NNCATECO2 = BZMUa_NNC : 9e-11*1.0 ; -{505.} BZEMUCCO3 + NCATECO2 = BZMUa_NCAT : 5.12e-11*1.0 ; -{506.} BZEMUCCO3 + NBZQO2 = BZMUa_NBZb : 2.19e-11*1.0 ; -{507.} BZEMUCCO3 + PBZQO2 = BZMUa_PBZ : 3e-13*1.0 ; -{508.} BZEMUCCO3 + MALANHYO2 = BZMUa_MALc : 3e-13*1.0 ; -{509.} BZEMUCCO3 + NDNPHENO2 = BZMUa_NDN : 1e-10*1.0 ; -{510.} BZEMUCCO3 + DNPHENO2 = BZMUa_DNP : 7.62e-11*1.0 ; -{511.} BZEMUCCO3 + HOCH2CO3 = BZMUa_C2c : 3e-13*1.0 ; -{512.} BZEMUCCO3 + C5CO2OHCO3 = BZMUa_C5a : 3e-13*1.0 ; -{513.} BZEMUCCO3 + C4CO2DBCO3 = BZMUa_C4a : 3e-13*1.0 ; +{487.} BZEMUCCO3 + BZEMUCCO3 = BZMUa_BZMUa : 3e-13*1.0 ; +{488.} BZEMUCCO3 + BZEMUCO2 = BZMUa_BZMUb : 3e-13*1.0 ; +{489.} BZEMUCCO3 + C5DIALO2 = BZMUa_C5DI : 3e-13*1.0 ; +{490.} BZEMUCCO3 + NPHENO2 = BZMUa_NPHa : 3.74e-11*1.0 ; +{491.} BZEMUCCO3 + PHENO2 = BZMUa_PHEN : 3e-13*1.0 ; +{492.} BZEMUCCO3 + MALDIALCO3 = BZMUa_MALa : 3e-13*1.0 ; +{493.} BZEMUCCO3 + EPXDLCO3 = BZMUa_EPX : 3e-13*1.0 ; +{494.} BZEMUCCO3 + C3DIALO2 = BZMUa_C3DI : 3e-13*1.0 ; +{495.} BZEMUCCO3 + MALDIALO2 = BZMUa_MALb : 3e-13*1.0 ; +{496.} BZEMUCCO3 + C6H5O2 = BZMUa_C6a : 3e-13*1.0 ; +{497.} BZEMUCCO3 + NBZFUO2 = BZMUa_NBZa : 1.16e-12*1.0 ; +{498.} BZEMUCCO3 + BZFUO2 = BZMUa_BZFU : 3e-13*1.0 ; +{499.} BZEMUCCO3 + HCOCOHCO3 = BZMUa_C3a : 3e-13*1.0 ; +{500.} BZEMUCCO3 + CATEC1O2 = BZMUa_CATE : 3e-13*1.0 ; +{501.} BZEMUCCO3 + HCOCO3 = BZMUa_C2a : 3e-13*1.0 ; +{502.} BZEMUCCO3 + HCOCH2O2 = BZMUa_C2b : 3e-13*1.0 ; +{503.} BZEMUCCO3 + NPHEN1O2 = BZMUa_NPHb : 3e-13*1.0 ; +{504.} BZEMUCCO3 + NNCATECO2 = BZMUa_NNC : 9e-11*1.0 ; +{505.} BZEMUCCO3 + NCATECO2 = BZMUa_NCAT : 5.12e-11*1.0 ; +{506.} BZEMUCCO3 + NBZQO2 = BZMUa_NBZb : 2.19e-11*1.0 ; +{507.} BZEMUCCO3 + PBZQO2 = BZMUa_PBZ : 3e-13*1.0 ; +{508.} BZEMUCCO3 + MALANHYO2 = BZMUa_MALc : 3e-13*1.0 ; +{509.} BZEMUCCO3 + NDNPHENO2 = BZMUa_NDN : 1e-10*1.0 ; +{510.} BZEMUCCO3 + DNPHENO2 = BZMUa_DNP : 7.62e-11*1.0 ; +{511.} BZEMUCCO3 + HOCH2CO3 = BZMUa_C2c : 3e-13*1.0 ; +{512.} BZEMUCCO3 + C5CO2OHCO3 = BZMUa_C5a : 3e-13*1.0 ; +{513.} BZEMUCCO3 + C4CO2DBCO3 = BZMUa_C4a : 3e-13*1.0 ; # ROOR formation: BZEMUCO2 -{514.} BZEMUCO2 + BZEMUCO2 = BZMUb_BZMUb : 1.41e-11*1.0 ; -{515.} BZEMUCO2 + C5DIALO2 = BZMUb_C5DI : 3e-13*1.0 ; -{516.} BZEMUCO2 + NPHENO2 = BZMUb_NPHa : 5.29e-11*1.0 ; -{517.} BZEMUCO2 + PHENO2 = BZMUb_PHEN : 1.41e-11*1.0 ; -{518.} BZEMUCO2 + MALDIALCO3 = BZMUb_MALa : 3e-13*1.0 ; -{519.} BZEMUCO2 + EPXDLCO3 = BZMUb_EPX : 3e-13*1.0 ; -{520.} BZEMUCO2 + C3DIALO2 = BZMUb_C3DI : 3e-13*1.0 ; -{521.} BZEMUCO2 + MALDIALO2 = BZMUb_MALb : 3e-13*1.0 ; -{522.} BZEMUCO2 + C6H5O2 = BZMUb_C6a : 3e-13*1.0 ; -{523.} BZEMUCO2 + NBZFUO2 = BZMUb_NBZa : 1.67e-11*1.0 ; -{524.} BZEMUCO2 + BZFUO2 = BZMUb_BZFU : 3e-13*1.0 ; -{525.} BZEMUCO2 + HCOCOHCO3 = BZMUb_C3a : 3e-13*1.0 ; -{526.} BZEMUCO2 + CATEC1O2 = BZMUb_CATE : 3e-13*1.0 ; -{527.} BZEMUCO2 + HCOCO3 = BZMUb_C2a : 3e-13*1.0 ; -{528.} BZEMUCO2 + HCOCH2O2 = BZMUb_C2b : 3e-13*1.0 ; -{529.} BZEMUCO2 + NPHEN1O2 = BZMUb_NPHb : 3e-13*1.0 ; -{530.} BZEMUCO2 + NNCATECO2 = BZMUb_NNC : 1e-10*1.0 ; -{531.} BZEMUCO2 + NCATECO2 = BZMUb_NCAT : 6.67e-11*1.0 ; -{532.} BZEMUCO2 + NBZQO2 = BZMUb_NBZb : 3.74e-11*1.0 ; -{533.} BZEMUCO2 + PBZQO2 = BZMUb_PBZ : 3e-13*1.0 ; -{534.} BZEMUCO2 + MALANHYO2 = BZMUb_MALc : 3e-13*1.0 ; -{535.} BZEMUCO2 + NDNPHENO2 = BZMUb_NDN : 1e-10*1.0 ; -{536.} BZEMUCO2 + DNPHENO2 = BZMUb_DNP : 9.17e-11*1.0 ; -{537.} BZEMUCO2 + HOCH2CO3 = BZMUb_C2c : 3e-13*1.0 ; -{538.} BZEMUCO2 + C5CO2OHCO3 = BZMUb_C5a : 1.24e-11*1.0 ; -{539.} BZEMUCO2 + C4CO2DBCO3 = BZMUb_C4a : 3e-13*1.0 ; +{514.} BZEMUCO2 + BZEMUCO2 = BZMUb_BZMUb : 1.41e-11*1.0 ; +{515.} BZEMUCO2 + C5DIALO2 = BZMUb_C5DI : 3e-13*1.0 ; +{516.} BZEMUCO2 + NPHENO2 = BZMUb_NPHa : 5.29e-11*1.0 ; +{517.} BZEMUCO2 + PHENO2 = BZMUb_PHEN : 1.41e-11*1.0 ; +{518.} BZEMUCO2 + MALDIALCO3 = BZMUb_MALa : 3e-13*1.0 ; +{519.} BZEMUCO2 + EPXDLCO3 = BZMUb_EPX : 3e-13*1.0 ; +{520.} BZEMUCO2 + C3DIALO2 = BZMUb_C3DI : 3e-13*1.0 ; +{521.} BZEMUCO2 + MALDIALO2 = BZMUb_MALb : 3e-13*1.0 ; +{522.} BZEMUCO2 + C6H5O2 = BZMUb_C6a : 3e-13*1.0 ; +{523.} BZEMUCO2 + NBZFUO2 = BZMUb_NBZa : 1.67e-11*1.0 ; +{524.} BZEMUCO2 + BZFUO2 = BZMUb_BZFU : 3e-13*1.0 ; +{525.} BZEMUCO2 + HCOCOHCO3 = BZMUb_C3a : 3e-13*1.0 ; +{526.} BZEMUCO2 + CATEC1O2 = BZMUb_CATE : 3e-13*1.0 ; +{527.} BZEMUCO2 + HCOCO3 = BZMUb_C2a : 3e-13*1.0 ; +{528.} BZEMUCO2 + HCOCH2O2 = BZMUb_C2b : 3e-13*1.0 ; +{529.} BZEMUCO2 + NPHEN1O2 = BZMUb_NPHb : 3e-13*1.0 ; +{530.} BZEMUCO2 + NNCATECO2 = BZMUb_NNC : 1e-10*1.0 ; +{531.} BZEMUCO2 + NCATECO2 = BZMUb_NCAT : 6.67e-11*1.0 ; +{532.} BZEMUCO2 + NBZQO2 = BZMUb_NBZb : 3.74e-11*1.0 ; +{533.} BZEMUCO2 + PBZQO2 = BZMUb_PBZ : 3e-13*1.0 ; +{534.} BZEMUCO2 + MALANHYO2 = BZMUb_MALc : 3e-13*1.0 ; +{535.} BZEMUCO2 + NDNPHENO2 = BZMUb_NDN : 1e-10*1.0 ; +{536.} BZEMUCO2 + DNPHENO2 = BZMUb_DNP : 9.17e-11*1.0 ; +{537.} BZEMUCO2 + HOCH2CO3 = BZMUb_C2c : 3e-13*1.0 ; +{538.} BZEMUCO2 + C5CO2OHCO3 = BZMUb_C5a : 1.24e-11*1.0 ; +{539.} BZEMUCO2 + C4CO2DBCO3 = BZMUb_C4a : 3e-13*1.0 ; # ROOR formation: C5DIALO2 -{540.} C5DIALO2 + C5DIALO2 = C5DI_C5DI : 3e-13*1.0 ; -{541.} C5DIALO2 + NPHENO2 = C5DI_NPHa : 1.32e-11*1.0 ; -{542.} C5DIALO2 + PHENO2 = C5DI_PHEN : 3e-13*1.0 ; -{543.} C5DIALO2 + MALDIALCO3 = C5DI_MALa : 3e-13*1.0 ; -{544.} C5DIALO2 + EPXDLCO3 = C5DI_EPX : 3e-13*1.0 ; -{545.} C5DIALO2 + C3DIALO2 = C5DI_C3DI : 3e-13*1.0 ; -{546.} C5DIALO2 + MALDIALO2 = C5DI_MALb : 3e-13*1.0 ; -{547.} C5DIALO2 + C6H5O2 = C5DI_C6a : 3e-13*1.0 ; -{548.} C5DIALO2 + NBZFUO2 = C5DI_NBZa : 3e-13*1.0 ; -{549.} C5DIALO2 + BZFUO2 = C5DI_BZFU : 3e-13*1.0 ; -{550.} C5DIALO2 + HCOCOHCO3 = C5DI_C3a : 3e-13*1.0 ; -{551.} C5DIALO2 + CATEC1O2 = C5DI_CATE : 3e-13*1.0 ; -{552.} C5DIALO2 + HCOCO3 = C5DI_C2a : 3e-13*1.0 ; -{553.} C5DIALO2 + HCOCH2O2 = C5DI_C2b : 3e-13*1.0 ; -{554.} C5DIALO2 + NPHEN1O2 = C5DI_NPHb : 3e-13*1.0 ; -{555.} C5DIALO2 + NNCATECO2 = C5DI_NNC : 6.58e-11*1.0 ; -{556.} C5DIALO2 + NCATECO2 = C5DI_NCAT : 2.7e-11*1.0 ; -{557.} C5DIALO2 + NBZQO2 = C5DI_NBZb : 3e-13*1.0 ; -{558.} C5DIALO2 + PBZQO2 = C5DI_PBZ : 3e-13*1.0 ; -{559.} C5DIALO2 + MALANHYO2 = C5DI_MALc : 3e-13*1.0 ; -{560.} C5DIALO2 + NDNPHENO2 = C5DI_NDN : 9.08e-11*1.0 ; -{561.} C5DIALO2 + DNPHENO2 = C5DI_DNP : 5.2e-11*1.0 ; -{562.} C5DIALO2 + HOCH2CO3 = C5DI_C2c : 3e-13*1.0 ; -{563.} C5DIALO2 + C5CO2OHCO3 = C5DI_C5a : 3e-13*1.0 ; -{564.} C5DIALO2 + C4CO2DBCO3 = C5DI_C4a : 3e-13*1.0 ; +{540.} C5DIALO2 + C5DIALO2 = C5DI_C5DI : 3e-13*1.0 ; +{541.} C5DIALO2 + NPHENO2 = C5DI_NPHa : 1.32e-11*1.0 ; +{542.} C5DIALO2 + PHENO2 = C5DI_PHEN : 3e-13*1.0 ; +{543.} C5DIALO2 + MALDIALCO3 = C5DI_MALa : 3e-13*1.0 ; +{544.} C5DIALO2 + EPXDLCO3 = C5DI_EPX : 3e-13*1.0 ; +{545.} C5DIALO2 + C3DIALO2 = C5DI_C3DI : 3e-13*1.0 ; +{546.} C5DIALO2 + MALDIALO2 = C5DI_MALb : 3e-13*1.0 ; +{547.} C5DIALO2 + C6H5O2 = C5DI_C6a : 3e-13*1.0 ; +{548.} C5DIALO2 + NBZFUO2 = C5DI_NBZa : 3e-13*1.0 ; +{549.} C5DIALO2 + BZFUO2 = C5DI_BZFU : 3e-13*1.0 ; +{550.} C5DIALO2 + HCOCOHCO3 = C5DI_C3a : 3e-13*1.0 ; +{551.} C5DIALO2 + CATEC1O2 = C5DI_CATE : 3e-13*1.0 ; +{552.} C5DIALO2 + HCOCO3 = C5DI_C2a : 3e-13*1.0 ; +{553.} C5DIALO2 + HCOCH2O2 = C5DI_C2b : 3e-13*1.0 ; +{554.} C5DIALO2 + NPHEN1O2 = C5DI_NPHb : 3e-13*1.0 ; +{555.} C5DIALO2 + NNCATECO2 = C5DI_NNC : 6.58e-11*1.0 ; +{556.} C5DIALO2 + NCATECO2 = C5DI_NCAT : 2.7e-11*1.0 ; +{557.} C5DIALO2 + NBZQO2 = C5DI_NBZb : 3e-13*1.0 ; +{558.} C5DIALO2 + PBZQO2 = C5DI_PBZ : 3e-13*1.0 ; +{559.} C5DIALO2 + MALANHYO2 = C5DI_MALc : 3e-13*1.0 ; +{560.} C5DIALO2 + NDNPHENO2 = C5DI_NDN : 9.08e-11*1.0 ; +{561.} C5DIALO2 + DNPHENO2 = C5DI_DNP : 5.2e-11*1.0 ; +{562.} C5DIALO2 + HOCH2CO3 = C5DI_C2c : 3e-13*1.0 ; +{563.} C5DIALO2 + C5CO2OHCO3 = C5DI_C5a : 3e-13*1.0 ; +{564.} C5DIALO2 + C4CO2DBCO3 = C5DI_C4a : 3e-13*1.0 ; # ROOR formation: NPHENO2 -{565.} NPHENO2 + NPHENO2 = NPHa_NPHa : 9.17e-11*1.0 ; -{566.} NPHENO2 + PHENO2 = NPHa_PHEN : 5.29e-11*1.0 ; -{567.} NPHENO2 + MALDIALCO3 = NPHa_MALa : 1.16e-12*1.0 ; -{568.} NPHENO2 + EPXDLCO3 = NPHa_EPX : 1.5e-11*1.0 ; -{569.} NPHENO2 + C3DIALO2 = NPHa_C3DI : 3e-13*1.0 ; -{570.} NPHENO2 + MALDIALO2 = NPHa_MALb : 1.67e-11*1.0 ; -{571.} NPHENO2 + C6H5O2 = NPHa_C6a : 3e-13*1.0 ; -{572.} NPHENO2 + NBZFUO2 = NPHa_NBZa : 5.55e-11*1.0 ; -{573.} NPHENO2 + BZFUO2 = NPHa_BZFU : 1.67e-11*1.0 ; -{574.} NPHENO2 + HCOCOHCO3 = NPHa_C3a : 4.61e-12*1.0 ; -{575.} NPHENO2 + CATEC1O2 = NPHa_CATE : 9.78e-12*1.0 ; -{576.} NPHENO2 + HCOCO3 = NPHa_C2a : 3e-13*1.0 ; -{577.} NPHENO2 + HCOCH2O2 = NPHa_C2b : 3e-13*1.0 ; -{578.} NPHENO2 + NPHEN1O2 = NPHa_NPHb : 3.48e-11*1.0 ; -{579.} NPHENO2 + NNCATECO2 = NPHa_NNC : 1e-10*1.0 ; -{580.} NPHENO2 + NCATECO2 = NPHa_NCAT : 1e-10*1.0 ; -{581.} NPHENO2 + NBZQO2 = NPHa_NBZb : 7.62e-11*1.0 ; -{582.} NPHENO2 + PBZQO2 = NPHa_PBZ : 3.74e-11*1.0 ; -{583.} NPHENO2 + MALANHYO2 = NPHa_MALc : 2.87e-11*1.0 ; -{584.} NPHENO2 + NDNPHENO2 = NPHa_NDN : 1e-10*1.0 ; -{585.} NPHENO2 + DNPHENO2 = NPHa_DNP : 1e-10*1.0 ; -{586.} NPHENO2 + HOCH2CO3 = NPHa_C2c : 3e-13*1.0 ; -{587.} NPHENO2 + C5CO2OHCO3 = NPHa_C5a : 5.12e-11*1.0 ; -{588.} NPHENO2 + C4CO2DBCO3 = NPHa_C4a : 2.53e-11*1.0 ; +{565.} NPHENO2 + NPHENO2 = NPHa_NPHa : 9.17e-11*1.0 ; +{566.} NPHENO2 + PHENO2 = NPHa_PHEN : 5.29e-11*1.0 ; +{567.} NPHENO2 + MALDIALCO3 = NPHa_MALa : 1.16e-12*1.0 ; +{568.} NPHENO2 + EPXDLCO3 = NPHa_EPX : 1.5e-11*1.0 ; +{569.} NPHENO2 + C3DIALO2 = NPHa_C3DI : 3e-13*1.0 ; +{570.} NPHENO2 + MALDIALO2 = NPHa_MALb : 1.67e-11*1.0 ; +{571.} NPHENO2 + C6H5O2 = NPHa_C6a : 3e-13*1.0 ; +{572.} NPHENO2 + NBZFUO2 = NPHa_NBZa : 5.55e-11*1.0 ; +{573.} NPHENO2 + BZFUO2 = NPHa_BZFU : 1.67e-11*1.0 ; +{574.} NPHENO2 + HCOCOHCO3 = NPHa_C3a : 4.61e-12*1.0 ; +{575.} NPHENO2 + CATEC1O2 = NPHa_CATE : 9.78e-12*1.0 ; +{576.} NPHENO2 + HCOCO3 = NPHa_C2a : 3e-13*1.0 ; +{577.} NPHENO2 + HCOCH2O2 = NPHa_C2b : 3e-13*1.0 ; +{578.} NPHENO2 + NPHEN1O2 = NPHa_NPHb : 3.48e-11*1.0 ; +{579.} NPHENO2 + NNCATECO2 = NPHa_NNC : 1e-10*1.0 ; +{580.} NPHENO2 + NCATECO2 = NPHa_NCAT : 1e-10*1.0 ; +{581.} NPHENO2 + NBZQO2 = NPHa_NBZb : 7.62e-11*1.0 ; +{582.} NPHENO2 + PBZQO2 = NPHa_PBZ : 3.74e-11*1.0 ; +{583.} NPHENO2 + MALANHYO2 = NPHa_MALc : 2.87e-11*1.0 ; +{584.} NPHENO2 + NDNPHENO2 = NPHa_NDN : 1e-10*1.0 ; +{585.} NPHENO2 + DNPHENO2 = NPHa_DNP : 1e-10*1.0 ; +{586.} NPHENO2 + HOCH2CO3 = NPHa_C2c : 3e-13*1.0 ; +{587.} NPHENO2 + C5CO2OHCO3 = NPHa_C5a : 5.12e-11*1.0 ; +{588.} NPHENO2 + C4CO2DBCO3 = NPHa_C4a : 2.53e-11*1.0 ; # ROOR formation: PHENO2 -{589.} PHENO2 + PHENO2 = PHEN_PHEN : 1.41e-11*1.0 ; -{590.} PHENO2 + MALDIALCO3 = PHEN_MALa : 3e-13*1.0 ; -{591.} PHENO2 + EPXDLCO3 = PHEN_EPX : 3e-13*1.0 ; -{592.} PHENO2 + C3DIALO2 = PHEN_C3DI : 3e-13*1.0 ; -{593.} PHENO2 + MALDIALO2 = PHEN_MALb : 3e-13*1.0 ; -{594.} PHENO2 + C6H5O2 = PHEN_C6a : 3e-13*1.0 ; -{595.} PHENO2 + NBZFUO2 = PHEN_NBZa : 1.67e-11*1.0 ; -{596.} PHENO2 + BZFUO2 = PHEN_BZFU : 3e-13*1.0 ; -{597.} PHENO2 + HCOCOHCO3 = PHEN_C3a : 3e-13*1.0 ; -{598.} PHENO2 + CATEC1O2 = PHEN_CATE : 3e-13*1.0 ; -{599.} PHENO2 + HCOCO3 = PHEN_C2a : 3e-13*1.0 ; -{600.} PHENO2 + HCOCH2O2 = PHEN_C2b : 3e-13*1.0 ; -{601.} PHENO2 + NPHEN1O2 = PHEN_NPHb : 3e-13*1.0 ; -{602.} PHENO2 + NNCATECO2 = PHEN_NNC : 1e-10*1.0 ; -{603.} PHENO2 + NCATECO2 = PHEN_NCAT : 6.67e-11*1.0 ; -{604.} PHENO2 + NBZQO2 = PHEN_NBZb : 3.74e-11*1.0 ; -{605.} PHENO2 + PBZQO2 = PHEN_PBZ : 3e-13*1.0 ; -{606.} PHENO2 + MALANHYO2 = PHEN_MALc : 3e-13*1.0 ; -{607.} PHENO2 + NDNPHENO2 = PHEN_NDN : 1e-10*1.0 ; -{608.} PHENO2 + DNPHENO2 = PHEN_DNP : 9.17e-11*1.0 ; -{609.} PHENO2 + HOCH2CO3 = PHEN_C2c : 3e-13*1.0 ; -{610.} PHENO2 + C5CO2OHCO3 = PHEN_C5a : 1.24e-11*1.0 ; -{611.} PHENO2 + C4CO2DBCO3 = PHEN_C4a : 3e-13*1.0 ; +{589.} PHENO2 + PHENO2 = PHEN_PHEN : 1.41e-11*1.0 ; +{590.} PHENO2 + MALDIALCO3 = PHEN_MALa : 3e-13*1.0 ; +{591.} PHENO2 + EPXDLCO3 = PHEN_EPX : 3e-13*1.0 ; +{592.} PHENO2 + C3DIALO2 = PHEN_C3DI : 3e-13*1.0 ; +{593.} PHENO2 + MALDIALO2 = PHEN_MALb : 3e-13*1.0 ; +{594.} PHENO2 + C6H5O2 = PHEN_C6a : 3e-13*1.0 ; +{595.} PHENO2 + NBZFUO2 = PHEN_NBZa : 1.67e-11*1.0 ; +{596.} PHENO2 + BZFUO2 = PHEN_BZFU : 3e-13*1.0 ; +{597.} PHENO2 + HCOCOHCO3 = PHEN_C3a : 3e-13*1.0 ; +{598.} PHENO2 + CATEC1O2 = PHEN_CATE : 3e-13*1.0 ; +{599.} PHENO2 + HCOCO3 = PHEN_C2a : 3e-13*1.0 ; +{600.} PHENO2 + HCOCH2O2 = PHEN_C2b : 3e-13*1.0 ; +{601.} PHENO2 + NPHEN1O2 = PHEN_NPHb : 3e-13*1.0 ; +{602.} PHENO2 + NNCATECO2 = PHEN_NNC : 1e-10*1.0 ; +{603.} PHENO2 + NCATECO2 = PHEN_NCAT : 6.67e-11*1.0 ; +{604.} PHENO2 + NBZQO2 = PHEN_NBZb : 3.74e-11*1.0 ; +{605.} PHENO2 + PBZQO2 = PHEN_PBZ : 3e-13*1.0 ; +{606.} PHENO2 + MALANHYO2 = PHEN_MALc : 3e-13*1.0 ; +{607.} PHENO2 + NDNPHENO2 = PHEN_NDN : 1e-10*1.0 ; +{608.} PHENO2 + DNPHENO2 = PHEN_DNP : 9.17e-11*1.0 ; +{609.} PHENO2 + HOCH2CO3 = PHEN_C2c : 3e-13*1.0 ; +{610.} PHENO2 + C5CO2OHCO3 = PHEN_C5a : 1.24e-11*1.0 ; +{611.} PHENO2 + C4CO2DBCO3 = PHEN_C4a : 3e-13*1.0 ; # ROOR formation: MALDIALCO3 -{612.} MALDIALCO3 + MALDIALCO3 = MALa_MALa : 3e-13*1.0 ; -{613.} MALDIALCO3 + EPXDLCO3 = MALa_EPX : 3e-13*1.0 ; -{614.} MALDIALCO3 + C3DIALO2 = MALa_C3DI : 3e-13*1.0 ; -{615.} MALDIALCO3 + MALDIALO2 = MALa_MALb : 3e-13*1.0 ; -{616.} MALDIALCO3 + C6H5O2 = MALa_C6a : 3e-13*1.0 ; -{617.} MALDIALCO3 + NBZFUO2 = MALa_NBZa : 3e-13*1.0 ; -{618.} MALDIALCO3 + BZFUO2 = MALa_BZFU : 3e-13*1.0 ; -{619.} MALDIALCO3 + HCOCOHCO3 = MALa_C3a : 3e-13*1.0 ; -{620.} MALDIALCO3 + CATEC1O2 = MALa_CATE : 3e-13*1.0 ; -{621.} MALDIALCO3 + HCOCO3 = MALa_C2a : 3e-13*1.0 ; -{622.} MALDIALCO3 + HCOCH2O2 = MALa_C2b : 3e-13*1.0 ; -{623.} MALDIALCO3 + NPHEN1O2 = MALa_NPHb : 3e-13*1.0 ; -{624.} MALDIALCO3 + NNCATECO2 = MALa_NNC : 5.37e-11*1.0 ; -{625.} MALDIALCO3 + NCATECO2 = MALa_NCAT : 1.5e-11*1.0 ; -{626.} MALDIALCO3 + NBZQO2 = MALa_NBZb : 3e-13*1.0 ; -{627.} MALDIALCO3 + PBZQO2 = MALa_PBZ : 3e-13*1.0 ; -{628.} MALDIALCO3 + MALANHYO2 = MALa_MALc : 3e-13*1.0 ; -{629.} MALDIALCO3 + NDNPHENO2 = MALa_NDN : 7.87e-11*1.0 ; -{630.} MALDIALCO3 + DNPHENO2 = MALa_DNP : 4e-11*1.0 ; -{631.} MALDIALCO3 + HOCH2CO3 = MALa_C2c : 3e-13*1.0 ; -{632.} MALDIALCO3 + C5CO2OHCO3 = MALa_C5a : 3e-13*1.0 ; -{633.} MALDIALCO3 + C4CO2DBCO3 = MALa_C4a : 3e-13*1.0 ; +{612.} MALDIALCO3 + MALDIALCO3 = MALa_MALa : 3e-13*1.0 ; +{613.} MALDIALCO3 + EPXDLCO3 = MALa_EPX : 3e-13*1.0 ; +{614.} MALDIALCO3 + C3DIALO2 = MALa_C3DI : 3e-13*1.0 ; +{615.} MALDIALCO3 + MALDIALO2 = MALa_MALb : 3e-13*1.0 ; +{616.} MALDIALCO3 + C6H5O2 = MALa_C6a : 3e-13*1.0 ; +{617.} MALDIALCO3 + NBZFUO2 = MALa_NBZa : 3e-13*1.0 ; +{618.} MALDIALCO3 + BZFUO2 = MALa_BZFU : 3e-13*1.0 ; +{619.} MALDIALCO3 + HCOCOHCO3 = MALa_C3a : 3e-13*1.0 ; +{620.} MALDIALCO3 + CATEC1O2 = MALa_CATE : 3e-13*1.0 ; +{621.} MALDIALCO3 + HCOCO3 = MALa_C2a : 3e-13*1.0 ; +{622.} MALDIALCO3 + HCOCH2O2 = MALa_C2b : 3e-13*1.0 ; +{623.} MALDIALCO3 + NPHEN1O2 = MALa_NPHb : 3e-13*1.0 ; +{624.} MALDIALCO3 + NNCATECO2 = MALa_NNC : 5.37e-11*1.0 ; +{625.} MALDIALCO3 + NCATECO2 = MALa_NCAT : 1.5e-11*1.0 ; +{626.} MALDIALCO3 + NBZQO2 = MALa_NBZb : 3e-13*1.0 ; +{627.} MALDIALCO3 + PBZQO2 = MALa_PBZ : 3e-13*1.0 ; +{628.} MALDIALCO3 + MALANHYO2 = MALa_MALc : 3e-13*1.0 ; +{629.} MALDIALCO3 + NDNPHENO2 = MALa_NDN : 7.87e-11*1.0 ; +{630.} MALDIALCO3 + DNPHENO2 = MALa_DNP : 4e-11*1.0 ; +{631.} MALDIALCO3 + HOCH2CO3 = MALa_C2c : 3e-13*1.0 ; +{632.} MALDIALCO3 + C5CO2OHCO3 = MALa_C5a : 3e-13*1.0 ; +{633.} MALDIALCO3 + C4CO2DBCO3 = MALa_C4a : 3e-13*1.0 ; # ROOR formation: EPXDLCO3 -{634.} EPXDLCO3 + EPXDLCO3 = EPX_EPX : 3e-13*1.0 ; -{635.} EPXDLCO3 + C3DIALO2 = EPX_C3DI : 3e-13*1.0 ; -{636.} EPXDLCO3 + MALDIALO2 = EPX_MALb : 3e-13*1.0 ; -{637.} EPXDLCO3 + C6H5O2 = EPX_C6a : 3e-13*1.0 ; -{638.} EPXDLCO3 + NBZFUO2 = EPX_NBZa : 3e-13*1.0 ; -{639.} EPXDLCO3 + BZFUO2 = EPX_BZFU : 3e-13*1.0 ; -{640.} EPXDLCO3 + HCOCOHCO3 = EPX_C3a : 3e-13*1.0 ; -{641.} EPXDLCO3 + CATEC1O2 = EPX_CATE : 3e-13*1.0 ; -{642.} EPXDLCO3 + HCOCO3 = EPX_C2a : 3e-13*1.0 ; -{643.} EPXDLCO3 + HCOCH2O2 = EPX_C2b : 3e-13*1.0 ; -{644.} EPXDLCO3 + NPHEN1O2 = EPX_NPHb : 3e-13*1.0 ; -{645.} EPXDLCO3 + NNCATECO2 = EPX_NNC : 6.75e-11*1.0 ; -{646.} EPXDLCO3 + NCATECO2 = EPX_NCAT : 2.87e-11*1.0 ; -{647.} EPXDLCO3 + NBZQO2 = EPX_NBZb : 3e-13*1.0 ; -{648.} EPXDLCO3 + PBZQO2 = EPX_PBZ : 3e-13*1.0 ; -{649.} EPXDLCO3 + MALANHYO2 = EPX_MALc : 3e-13*1.0 ; -{650.} EPXDLCO3 + NDNPHENO2 = EPX_NDN : 9.25e-11*1.0 ; -{651.} EPXDLCO3 + DNPHENO2 = EPX_DNP : 5.37e-11*1.0 ; -{652.} EPXDLCO3 + HOCH2CO3 = EPX_C2c : 3e-13*1.0 ; -{653.} EPXDLCO3 + C5CO2OHCO3 = EPX_C5a : 3e-13*1.0 ; -{654.} EPXDLCO3 + C4CO2DBCO3 = EPX_C4a : 3e-13*1.0 ; +{634.} EPXDLCO3 + EPXDLCO3 = EPX_EPX : 3e-13*1.0 ; +{635.} EPXDLCO3 + C3DIALO2 = EPX_C3DI : 3e-13*1.0 ; +{636.} EPXDLCO3 + MALDIALO2 = EPX_MALb : 3e-13*1.0 ; +{637.} EPXDLCO3 + C6H5O2 = EPX_C6a : 3e-13*1.0 ; +{638.} EPXDLCO3 + NBZFUO2 = EPX_NBZa : 3e-13*1.0 ; +{639.} EPXDLCO3 + BZFUO2 = EPX_BZFU : 3e-13*1.0 ; +{640.} EPXDLCO3 + HCOCOHCO3 = EPX_C3a : 3e-13*1.0 ; +{641.} EPXDLCO3 + CATEC1O2 = EPX_CATE : 3e-13*1.0 ; +{642.} EPXDLCO3 + HCOCO3 = EPX_C2a : 3e-13*1.0 ; +{643.} EPXDLCO3 + HCOCH2O2 = EPX_C2b : 3e-13*1.0 ; +{644.} EPXDLCO3 + NPHEN1O2 = EPX_NPHb : 3e-13*1.0 ; +{645.} EPXDLCO3 + NNCATECO2 = EPX_NNC : 6.75e-11*1.0 ; +{646.} EPXDLCO3 + NCATECO2 = EPX_NCAT : 2.87e-11*1.0 ; +{647.} EPXDLCO3 + NBZQO2 = EPX_NBZb : 3e-13*1.0 ; +{648.} EPXDLCO3 + PBZQO2 = EPX_PBZ : 3e-13*1.0 ; +{649.} EPXDLCO3 + MALANHYO2 = EPX_MALc : 3e-13*1.0 ; +{650.} EPXDLCO3 + NDNPHENO2 = EPX_NDN : 9.25e-11*1.0 ; +{651.} EPXDLCO3 + DNPHENO2 = EPX_DNP : 5.37e-11*1.0 ; +{652.} EPXDLCO3 + HOCH2CO3 = EPX_C2c : 3e-13*1.0 ; +{653.} EPXDLCO3 + C5CO2OHCO3 = EPX_C5a : 3e-13*1.0 ; +{654.} EPXDLCO3 + C4CO2DBCO3 = EPX_C4a : 3e-13*1.0 ; # ROOR formation: C3DIALO2 -{655.} C3DIALO2 + C3DIALO2 = C3DI_C3DI : 3e-13*1.0 ; -{656.} C3DIALO2 + MALDIALO2 = C3DI_MALb : 3e-13*1.0 ; -{657.} C3DIALO2 + C6H5O2 = C3DI_C6a : 3e-13*1.0 ; -{658.} C3DIALO2 + NBZFUO2 = C3DI_NBZa : 3e-13*1.0 ; -{659.} C3DIALO2 + BZFUO2 = C3DI_BZFU : 3e-13*1.0 ; -{660.} C3DIALO2 + HCOCOHCO3 = C3DI_C3a : 3e-13*1.0 ; -{661.} C3DIALO2 + CATEC1O2 = C3DI_CATE : 3e-13*1.0 ; -{662.} C3DIALO2 + HCOCO3 = C3DI_C2a : 3e-13*1.0 ; -{663.} C3DIALO2 + HCOCH2O2 = C3DI_C2b : 3e-13*1.0 ; -{664.} C3DIALO2 + NPHEN1O2 = C3DI_NPHb : 3e-13*1.0 ; -{665.} C3DIALO2 + NNCATECO2 = C3DI_NNC : 4.34e-11*1.0 ; -{666.} C3DIALO2 + NCATECO2 = C3DI_NCAT : 4.61e-12*1.0 ; -{667.} C3DIALO2 + NBZQO2 = C3DI_NBZb : 3e-13*1.0 ; -{668.} C3DIALO2 + PBZQO2 = C3DI_PBZ : 3e-13*1.0 ; -{669.} C3DIALO2 + MALANHYO2 = C3DI_MALc : 3e-13*1.0 ; -{670.} C3DIALO2 + NDNPHENO2 = C3DI_NDN : 6.84e-11*1.0 ; -{671.} C3DIALO2 + DNPHENO2 = C3DI_DNP : 2.96e-11*1.0 ; -{672.} C3DIALO2 + HOCH2CO3 = C3DI_C2c : 3e-13*1.0 ; -{673.} C3DIALO2 + C5CO2OHCO3 = C3DI_C5a : 3e-13*1.0 ; -{674.} C3DIALO2 + C4CO2DBCO3 = C3DI_C4a : 3e-13*1.0 ; +{655.} C3DIALO2 + C3DIALO2 = C3DI_C3DI : 3e-13*1.0 ; +{656.} C3DIALO2 + MALDIALO2 = C3DI_MALb : 3e-13*1.0 ; +{657.} C3DIALO2 + C6H5O2 = C3DI_C6a : 3e-13*1.0 ; +{658.} C3DIALO2 + NBZFUO2 = C3DI_NBZa : 3e-13*1.0 ; +{659.} C3DIALO2 + BZFUO2 = C3DI_BZFU : 3e-13*1.0 ; +{660.} C3DIALO2 + HCOCOHCO3 = C3DI_C3a : 3e-13*1.0 ; +{661.} C3DIALO2 + CATEC1O2 = C3DI_CATE : 3e-13*1.0 ; +{662.} C3DIALO2 + HCOCO3 = C3DI_C2a : 3e-13*1.0 ; +{663.} C3DIALO2 + HCOCH2O2 = C3DI_C2b : 3e-13*1.0 ; +{664.} C3DIALO2 + NPHEN1O2 = C3DI_NPHb : 3e-13*1.0 ; +{665.} C3DIALO2 + NNCATECO2 = C3DI_NNC : 4.34e-11*1.0 ; +{666.} C3DIALO2 + NCATECO2 = C3DI_NCAT : 4.61e-12*1.0 ; +{667.} C3DIALO2 + NBZQO2 = C3DI_NBZb : 3e-13*1.0 ; +{668.} C3DIALO2 + PBZQO2 = C3DI_PBZ : 3e-13*1.0 ; +{669.} C3DIALO2 + MALANHYO2 = C3DI_MALc : 3e-13*1.0 ; +{670.} C3DIALO2 + NDNPHENO2 = C3DI_NDN : 6.84e-11*1.0 ; +{671.} C3DIALO2 + DNPHENO2 = C3DI_DNP : 2.96e-11*1.0 ; +{672.} C3DIALO2 + HOCH2CO3 = C3DI_C2c : 3e-13*1.0 ; +{673.} C3DIALO2 + C5CO2OHCO3 = C3DI_C5a : 3e-13*1.0 ; +{674.} C3DIALO2 + C4CO2DBCO3 = C3DI_C4a : 3e-13*1.0 ; # ROOR formation: MALDIALO2 -{675.} MALDIALO2 + MALDIALO2 = MALb_MALb : 3e-13*1.0 ; -{676.} MALDIALO2 + C6H5O2 = MALb_C6a : 3e-13*1.0 ; -{677.} MALDIALO2 + NBZFUO2 = MALb_NBZa : 3e-13*1.0 ; -{678.} MALDIALO2 + BZFUO2 = MALb_BZFU : 3e-13*1.0 ; -{679.} MALDIALO2 + HCOCOHCO3 = MALb_C3a : 3e-13*1.0 ; -{680.} MALDIALO2 + CATEC1O2 = MALb_CATE : 3e-13*1.0 ; -{681.} MALDIALO2 + HCOCO3 = MALb_C2a : 3e-13*1.0 ; -{682.} MALDIALO2 + HCOCH2O2 = MALb_C2b : 3e-13*1.0 ; -{683.} MALDIALO2 + NPHEN1O2 = MALb_NPHb : 3e-13*1.0 ; -{684.} MALDIALO2 + NNCATECO2 = MALb_NNC : 6.93e-11*1.0 ; -{685.} MALDIALO2 + NCATECO2 = MALb_NCAT : 3.05e-11*1.0 ; -{686.} MALDIALO2 + NBZQO2 = MALb_NBZb : 1.16e-12*1.0 ; -{687.} MALDIALO2 + PBZQO2 = MALb_PBZ : 3e-13*1.0 ; -{688.} MALDIALO2 + MALANHYO2 = MALb_MALc : 3e-13*1.0 ; -{689.} MALDIALO2 + NDNPHENO2 = MALb_NDN : 9.43e-11*1.0 ; -{690.} MALDIALO2 + DNPHENO2 = MALb_DNP : 5.55e-11*1.0 ; -{691.} MALDIALO2 + HOCH2CO3 = MALb_C2c : 3e-13*1.0 ; -{692.} MALDIALO2 + C5CO2OHCO3 = MALb_C5a : 3e-13*1.0 ; -{693.} MALDIALO2 + C4CO2DBCO3 = MALb_C4a : 3e-13*1.0 ; +{675.} MALDIALO2 + MALDIALO2 = MALb_MALb : 3e-13*1.0 ; +{676.} MALDIALO2 + C6H5O2 = MALb_C6a : 3e-13*1.0 ; +{677.} MALDIALO2 + NBZFUO2 = MALb_NBZa : 3e-13*1.0 ; +{678.} MALDIALO2 + BZFUO2 = MALb_BZFU : 3e-13*1.0 ; +{679.} MALDIALO2 + HCOCOHCO3 = MALb_C3a : 3e-13*1.0 ; +{680.} MALDIALO2 + CATEC1O2 = MALb_CATE : 3e-13*1.0 ; +{681.} MALDIALO2 + HCOCO3 = MALb_C2a : 3e-13*1.0 ; +{682.} MALDIALO2 + HCOCH2O2 = MALb_C2b : 3e-13*1.0 ; +{683.} MALDIALO2 + NPHEN1O2 = MALb_NPHb : 3e-13*1.0 ; +{684.} MALDIALO2 + NNCATECO2 = MALb_NNC : 6.93e-11*1.0 ; +{685.} MALDIALO2 + NCATECO2 = MALb_NCAT : 3.05e-11*1.0 ; +{686.} MALDIALO2 + NBZQO2 = MALb_NBZb : 1.16e-12*1.0 ; +{687.} MALDIALO2 + PBZQO2 = MALb_PBZ : 3e-13*1.0 ; +{688.} MALDIALO2 + MALANHYO2 = MALb_MALc : 3e-13*1.0 ; +{689.} MALDIALO2 + NDNPHENO2 = MALb_NDN : 9.43e-11*1.0 ; +{690.} MALDIALO2 + DNPHENO2 = MALb_DNP : 5.55e-11*1.0 ; +{691.} MALDIALO2 + HOCH2CO3 = MALb_C2c : 3e-13*1.0 ; +{692.} MALDIALO2 + C5CO2OHCO3 = MALb_C5a : 3e-13*1.0 ; +{693.} MALDIALO2 + C4CO2DBCO3 = MALb_C4a : 3e-13*1.0 ; # ROOR formation: C6H5O2 -{694.} C6H5O2 + C6H5O2 = C6a_C6a : 3e-13*1.0 ; -{695.} C6H5O2 + NBZFUO2 = C6a_NBZa : 3e-13*1.0 ; -{696.} C6H5O2 + BZFUO2 = C6a_BZFU : 3e-13*1.0 ; -{697.} C6H5O2 + HCOCOHCO3 = C6a_C3a : 3e-13*1.0 ; -{698.} C6H5O2 + CATEC1O2 = C6a_CATE : 3e-13*1.0 ; -{699.} C6H5O2 + HCOCO3 = C6a_C2a : 3e-13*1.0 ; -{700.} C6H5O2 + HCOCH2O2 = C6a_C2b : 3e-13*1.0 ; -{701.} C6H5O2 + NPHEN1O2 = C6a_NPHb : 3e-13*1.0 ; -{702.} C6H5O2 + NNCATECO2 = C6a_NNC : 4.86e-11*1.0 ; -{703.} C6H5O2 + NCATECO2 = C6a_NCAT : 9.78e-12*1.0 ; -{704.} C6H5O2 + NBZQO2 = C6a_NBZb : 3e-13*1.0 ; -{705.} C6H5O2 + PBZQO2 = C6a_PBZ : 3e-13*1.0 ; -{706.} C6H5O2 + MALANHYO2 = C6a_MALc : 3e-13*1.0 ; -{707.} C6H5O2 + NDNPHENO2 = C6a_NDN : 7.36e-11*1.0 ; -{708.} C6H5O2 + DNPHENO2 = C6a_DNP : 3.48e-11*1.0 ; -{709.} C6H5O2 + HOCH2CO3 = C6a_C2c : 3e-13*1.0 ; -{710.} C6H5O2 + C5CO2OHCO3 = C6a_C5a : 3e-13*1.0 ; -{711.} C6H5O2 + C4CO2DBCO3 = C6a_C4a : 3e-13*1.0 ; +{694.} C6H5O2 + C6H5O2 = C6a_C6a : 3e-13*1.0 ; +{695.} C6H5O2 + NBZFUO2 = C6a_NBZa : 3e-13*1.0 ; +{696.} C6H5O2 + BZFUO2 = C6a_BZFU : 3e-13*1.0 ; +{697.} C6H5O2 + HCOCOHCO3 = C6a_C3a : 3e-13*1.0 ; +{698.} C6H5O2 + CATEC1O2 = C6a_CATE : 3e-13*1.0 ; +{699.} C6H5O2 + HCOCO3 = C6a_C2a : 3e-13*1.0 ; +{700.} C6H5O2 + HCOCH2O2 = C6a_C2b : 3e-13*1.0 ; +{701.} C6H5O2 + NPHEN1O2 = C6a_NPHb : 3e-13*1.0 ; +{702.} C6H5O2 + NNCATECO2 = C6a_NNC : 4.86e-11*1.0 ; +{703.} C6H5O2 + NCATECO2 = C6a_NCAT : 9.78e-12*1.0 ; +{704.} C6H5O2 + NBZQO2 = C6a_NBZb : 3e-13*1.0 ; +{705.} C6H5O2 + PBZQO2 = C6a_PBZ : 3e-13*1.0 ; +{706.} C6H5O2 + MALANHYO2 = C6a_MALc : 3e-13*1.0 ; +{707.} C6H5O2 + NDNPHENO2 = C6a_NDN : 7.36e-11*1.0 ; +{708.} C6H5O2 + DNPHENO2 = C6a_DNP : 3.48e-11*1.0 ; +{709.} C6H5O2 + HOCH2CO3 = C6a_C2c : 3e-13*1.0 ; +{710.} C6H5O2 + C5CO2OHCO3 = C6a_C5a : 3e-13*1.0 ; +{711.} C6H5O2 + C4CO2DBCO3 = C6a_C4a : 3e-13*1.0 ; # ROOR formation: NBZFUO2 -{712.} NBZFUO2 + NBZFUO2 = NBZa_NBZa : 1.93e-11*1.0 ; -{713.} NBZFUO2 + BZFUO2 = NBZa_BZFU : 3e-13*1.0 ; -{714.} NBZFUO2 + HCOCOHCO3 = NBZa_C3a : 3e-13*1.0 ; -{715.} NBZFUO2 + CATEC1O2 = NBZa_CATE : 3e-13*1.0 ; -{716.} NBZFUO2 + HCOCO3 = NBZa_C2a : 3e-13*1.0 ; -{717.} NBZFUO2 + HCOCH2O2 = NBZa_C2b : 3e-13*1.0 ; -{718.} NBZFUO2 + NPHEN1O2 = NBZa_NPHb : 3e-13*1.0 ; -{719.} NBZFUO2 + NNCATECO2 = NBZa_NNC : 1e-10*1.0 ; -{720.} NBZFUO2 + NCATECO2 = NBZa_NCAT : 6.93e-11*1.0 ; -{721.} NBZFUO2 + NBZQO2 = NBZa_NBZb : 4e-11*1.0 ; -{722.} NBZFUO2 + PBZQO2 = NBZa_PBZ : 1.16e-12*1.0 ; -{723.} NBZFUO2 + MALANHYO2 = NBZa_MALc : 3e-13*1.0 ; -{724.} NBZFUO2 + NDNPHENO2 = NBZa_NDN : 1e-10*1.0 ; -{725.} NBZFUO2 + DNPHENO2 = NBZa_DNP : 9.43e-11*1.0 ; -{726.} NBZFUO2 + HOCH2CO3 = NBZa_C2c : 3e-13*1.0 ; -{727.} NBZFUO2 + C5CO2OHCO3 = NBZa_C5a : 1.5e-11*1.0 ; -{728.} NBZFUO2 + C4CO2DBCO3 = NBZa_C4a : 3e-13*1.0 ; +{712.} NBZFUO2 + NBZFUO2 = NBZa_NBZa : 1.93e-11*1.0 ; +{713.} NBZFUO2 + BZFUO2 = NBZa_BZFU : 3e-13*1.0 ; +{714.} NBZFUO2 + HCOCOHCO3 = NBZa_C3a : 3e-13*1.0 ; +{715.} NBZFUO2 + CATEC1O2 = NBZa_CATE : 3e-13*1.0 ; +{716.} NBZFUO2 + HCOCO3 = NBZa_C2a : 3e-13*1.0 ; +{717.} NBZFUO2 + HCOCH2O2 = NBZa_C2b : 3e-13*1.0 ; +{718.} NBZFUO2 + NPHEN1O2 = NBZa_NPHb : 3e-13*1.0 ; +{719.} NBZFUO2 + NNCATECO2 = NBZa_NNC : 1e-10*1.0 ; +{720.} NBZFUO2 + NCATECO2 = NBZa_NCAT : 6.93e-11*1.0 ; +{721.} NBZFUO2 + NBZQO2 = NBZa_NBZb : 4e-11*1.0 ; +{722.} NBZFUO2 + PBZQO2 = NBZa_PBZ : 1.16e-12*1.0 ; +{723.} NBZFUO2 + MALANHYO2 = NBZa_MALc : 3e-13*1.0 ; +{724.} NBZFUO2 + NDNPHENO2 = NBZa_NDN : 1e-10*1.0 ; +{725.} NBZFUO2 + DNPHENO2 = NBZa_DNP : 9.43e-11*1.0 ; +{726.} NBZFUO2 + HOCH2CO3 = NBZa_C2c : 3e-13*1.0 ; +{727.} NBZFUO2 + C5CO2OHCO3 = NBZa_C5a : 1.5e-11*1.0 ; +{728.} NBZFUO2 + C4CO2DBCO3 = NBZa_C4a : 3e-13*1.0 ; # ROOR formation: BZFUO2 -{729.} BZFUO2 + BZFUO2 = BZFU_BZFU : 3e-13*1.0 ; -{730.} BZFUO2 + HCOCOHCO3 = BZFU_C3a : 3e-13*1.0 ; -{731.} BZFUO2 + CATEC1O2 = BZFU_CATE : 3e-13*1.0 ; -{732.} BZFUO2 + HCOCO3 = BZFU_C2a : 3e-13*1.0 ; -{733.} BZFUO2 + HCOCH2O2 = BZFU_C2b : 3e-13*1.0 ; -{734.} BZFUO2 + NPHEN1O2 = BZFU_NPHb : 3e-13*1.0 ; -{735.} BZFUO2 + NNCATECO2 = BZFU_NNC : 6.93e-11*1.0 ; -{736.} BZFUO2 + NCATECO2 = BZFU_NCAT : 3.05e-11*1.0 ; -{737.} BZFUO2 + NBZQO2 = BZFU_NBZb : 1.16e-12*1.0 ; -{738.} BZFUO2 + PBZQO2 = BZFU_PBZ : 3e-13*1.0 ; -{739.} BZFUO2 + MALANHYO2 = BZFU_MALc : 3e-13*1.0 ; -{740.} BZFUO2 + NDNPHENO2 = BZFU_NDN : 9.43e-11*1.0 ; -{741.} BZFUO2 + DNPHENO2 = BZFU_DNP : 5.55e-11*1.0 ; -{742.} BZFUO2 + HOCH2CO3 = BZFU_C2c : 3e-13*1.0 ; -{743.} BZFUO2 + C5CO2OHCO3 = BZFU_C5a : 3e-13*1.0 ; -{744.} BZFUO2 + C4CO2DBCO3 = BZFU_C4a : 3e-13*1.0 ; +{729.} BZFUO2 + BZFUO2 = BZFU_BZFU : 3e-13*1.0 ; +{730.} BZFUO2 + HCOCOHCO3 = BZFU_C3a : 3e-13*1.0 ; +{731.} BZFUO2 + CATEC1O2 = BZFU_CATE : 3e-13*1.0 ; +{732.} BZFUO2 + HCOCO3 = BZFU_C2a : 3e-13*1.0 ; +{733.} BZFUO2 + HCOCH2O2 = BZFU_C2b : 3e-13*1.0 ; +{734.} BZFUO2 + NPHEN1O2 = BZFU_NPHb : 3e-13*1.0 ; +{735.} BZFUO2 + NNCATECO2 = BZFU_NNC : 6.93e-11*1.0 ; +{736.} BZFUO2 + NCATECO2 = BZFU_NCAT : 3.05e-11*1.0 ; +{737.} BZFUO2 + NBZQO2 = BZFU_NBZb : 1.16e-12*1.0 ; +{738.} BZFUO2 + PBZQO2 = BZFU_PBZ : 3e-13*1.0 ; +{739.} BZFUO2 + MALANHYO2 = BZFU_MALc : 3e-13*1.0 ; +{740.} BZFUO2 + NDNPHENO2 = BZFU_NDN : 9.43e-11*1.0 ; +{741.} BZFUO2 + DNPHENO2 = BZFU_DNP : 5.55e-11*1.0 ; +{742.} BZFUO2 + HOCH2CO3 = BZFU_C2c : 3e-13*1.0 ; +{743.} BZFUO2 + C5CO2OHCO3 = BZFU_C5a : 3e-13*1.0 ; +{744.} BZFUO2 + C4CO2DBCO3 = BZFU_C4a : 3e-13*1.0 ; # ROOR formation: HCOCOHCO3 -{745.} HCOCOHCO3 + HCOCOHCO3 = C3a_C3a : 3e-13*1.0 ; -{746.} HCOCOHCO3 + CATEC1O2 = C3a_CATE : 3e-13*1.0 ; -{747.} HCOCOHCO3 + HCOCO3 = C3a_C2a : 3e-13*1.0 ; -{748.} HCOCOHCO3 + HCOCH2O2 = C3a_C2b : 3e-13*1.0 ; -{749.} HCOCOHCO3 + NPHEN1O2 = C3a_NPHb : 3e-13*1.0 ; -{750.} HCOCOHCO3 + NNCATECO2 = C3a_NNC : 5.72e-11*1.0 ; -{751.} HCOCOHCO3 + NCATECO2 = C3a_NCAT : 1.84e-11*1.0 ; -{752.} HCOCOHCO3 + NBZQO2 = C3a_NBZb : 3e-13*1.0 ; -{753.} HCOCOHCO3 + PBZQO2 = C3a_PBZ : 3e-13*1.0 ; -{754.} HCOCOHCO3 + MALANHYO2 = C3a_MALc : 3e-13*1.0 ; -{755.} HCOCOHCO3 + NDNPHENO2 = C3a_NDN : 8.22e-11*1.0 ; -{756.} HCOCOHCO3 + DNPHENO2 = C3a_DNP : 4.34e-11*1.0 ; -{757.} HCOCOHCO3 + HOCH2CO3 = C3a_C2c : 3e-13*1.0 ; -{758.} HCOCOHCO3 + C5CO2OHCO3 = C3a_C5a : 3e-13*1.0 ; -{759.} HCOCOHCO3 + C4CO2DBCO3 = C3a_C4a : 3e-13*1.0 ; +{745.} HCOCOHCO3 + HCOCOHCO3 = C3a_C3a : 3e-13*1.0 ; +{746.} HCOCOHCO3 + CATEC1O2 = C3a_CATE : 3e-13*1.0 ; +{747.} HCOCOHCO3 + HCOCO3 = C3a_C2a : 3e-13*1.0 ; +{748.} HCOCOHCO3 + HCOCH2O2 = C3a_C2b : 3e-13*1.0 ; +{749.} HCOCOHCO3 + NPHEN1O2 = C3a_NPHb : 3e-13*1.0 ; +{750.} HCOCOHCO3 + NNCATECO2 = C3a_NNC : 5.72e-11*1.0 ; +{751.} HCOCOHCO3 + NCATECO2 = C3a_NCAT : 1.84e-11*1.0 ; +{752.} HCOCOHCO3 + NBZQO2 = C3a_NBZb : 3e-13*1.0 ; +{753.} HCOCOHCO3 + PBZQO2 = C3a_PBZ : 3e-13*1.0 ; +{754.} HCOCOHCO3 + MALANHYO2 = C3a_MALc : 3e-13*1.0 ; +{755.} HCOCOHCO3 + NDNPHENO2 = C3a_NDN : 8.22e-11*1.0 ; +{756.} HCOCOHCO3 + DNPHENO2 = C3a_DNP : 4.34e-11*1.0 ; +{757.} HCOCOHCO3 + HOCH2CO3 = C3a_C2c : 3e-13*1.0 ; +{758.} HCOCOHCO3 + C5CO2OHCO3 = C3a_C5a : 3e-13*1.0 ; +{759.} HCOCOHCO3 + C4CO2DBCO3 = C3a_C4a : 3e-13*1.0 ; # ROOR formation: CATEC1O2 -{760.} CATEC1O2 + CATEC1O2 = CATE_CATE : 3e-13*1.0 ; -{761.} CATEC1O2 + HCOCO3 = CATE_C2a : 3e-13*1.0 ; -{762.} CATEC1O2 + HCOCH2O2 = CATE_C2b : 3e-13*1.0 ; -{763.} CATEC1O2 + NPHEN1O2 = CATE_NPHb : 3e-13*1.0 ; -{764.} CATEC1O2 + NNCATECO2 = CATE_NNC : 6.24e-11*1.0 ; -{765.} CATEC1O2 + NCATECO2 = CATE_NCAT : 2.36e-11*1.0 ; -{766.} CATEC1O2 + NBZQO2 = CATE_NBZb : 3e-13*1.0 ; -{767.} CATEC1O2 + PBZQO2 = CATE_PBZ : 3e-13*1.0 ; -{768.} CATEC1O2 + MALANHYO2 = CATE_MALc : 3e-13*1.0 ; -{769.} CATEC1O2 + NDNPHENO2 = CATE_NDN : 8.74e-11*1.0 ; -{770.} CATEC1O2 + DNPHENO2 = CATE_DNP : 4.86e-11*1.0 ; -{771.} CATEC1O2 + HOCH2CO3 = CATE_C2c : 3e-13*1.0 ; -{772.} CATEC1O2 + C5CO2OHCO3 = CATE_C5a : 3e-13*1.0 ; -{773.} CATEC1O2 + C4CO2DBCO3 = CATE_C4a : 3e-13*1.0 ; +{760.} CATEC1O2 + CATEC1O2 = CATE_CATE : 3e-13*1.0 ; +{761.} CATEC1O2 + HCOCO3 = CATE_C2a : 3e-13*1.0 ; +{762.} CATEC1O2 + HCOCH2O2 = CATE_C2b : 3e-13*1.0 ; +{763.} CATEC1O2 + NPHEN1O2 = CATE_NPHb : 3e-13*1.0 ; +{764.} CATEC1O2 + NNCATECO2 = CATE_NNC : 6.24e-11*1.0 ; +{765.} CATEC1O2 + NCATECO2 = CATE_NCAT : 2.36e-11*1.0 ; +{766.} CATEC1O2 + NBZQO2 = CATE_NBZb : 3e-13*1.0 ; +{767.} CATEC1O2 + PBZQO2 = CATE_PBZ : 3e-13*1.0 ; +{768.} CATEC1O2 + MALANHYO2 = CATE_MALc : 3e-13*1.0 ; +{769.} CATEC1O2 + NDNPHENO2 = CATE_NDN : 8.74e-11*1.0 ; +{770.} CATEC1O2 + DNPHENO2 = CATE_DNP : 4.86e-11*1.0 ; +{771.} CATEC1O2 + HOCH2CO3 = CATE_C2c : 3e-13*1.0 ; +{772.} CATEC1O2 + C5CO2OHCO3 = CATE_C5a : 3e-13*1.0 ; +{773.} CATEC1O2 + C4CO2DBCO3 = CATE_C4a : 3e-13*1.0 ; # ROOR formation: HCOCO3 -{774.} HCOCO3 + HCOCO3 = C2a_C2a : 3e-13*1.0 ; -{775.} HCOCO3 + HCOCH2O2 = C2a_C2b : 3e-13*1.0 ; -{776.} HCOCO3 + NPHEN1O2 = C2a_NPHb : 3e-13*1.0 ; -{777.} HCOCO3 + NNCATECO2 = C2a_NNC : 3.13e-11*1.0 ; -{778.} HCOCO3 + NCATECO2 = C2a_NCAT : 3e-13*1.0 ; -{779.} HCOCO3 + NBZQO2 = C2a_NBZb : 3e-13*1.0 ; -{780.} HCOCO3 + PBZQO2 = C2a_PBZ : 3e-13*1.0 ; -{781.} HCOCO3 + MALANHYO2 = C2a_MALc : 3e-13*1.0 ; -{782.} HCOCO3 + NDNPHENO2 = C2a_NDN : 5.63e-11*1.0 ; -{783.} HCOCO3 + DNPHENO2 = C2a_DNP : 1.75e-11*1.0 ; -{784.} HCOCO3 + HOCH2CO3 = C2a_C2c : 3e-13*1.0 ; -{785.} HCOCO3 + C5CO2OHCO3 = C2a_C5a : 3e-13*1.0 ; -{786.} HCOCO3 + C4CO2DBCO3 = C2a_C4a : 3e-13*1.0 ; +{774.} HCOCO3 + HCOCO3 = C2a_C2a : 3e-13*1.0 ; +{775.} HCOCO3 + HCOCH2O2 = C2a_C2b : 3e-13*1.0 ; +{776.} HCOCO3 + NPHEN1O2 = C2a_NPHb : 3e-13*1.0 ; +{777.} HCOCO3 + NNCATECO2 = C2a_NNC : 3.13e-11*1.0 ; +{778.} HCOCO3 + NCATECO2 = C2a_NCAT : 3e-13*1.0 ; +{779.} HCOCO3 + NBZQO2 = C2a_NBZb : 3e-13*1.0 ; +{780.} HCOCO3 + PBZQO2 = C2a_PBZ : 3e-13*1.0 ; +{781.} HCOCO3 + MALANHYO2 = C2a_MALc : 3e-13*1.0 ; +{782.} HCOCO3 + NDNPHENO2 = C2a_NDN : 5.63e-11*1.0 ; +{783.} HCOCO3 + DNPHENO2 = C2a_DNP : 1.75e-11*1.0 ; +{784.} HCOCO3 + HOCH2CO3 = C2a_C2c : 3e-13*1.0 ; +{785.} HCOCO3 + C5CO2OHCO3 = C2a_C5a : 3e-13*1.0 ; +{786.} HCOCO3 + C4CO2DBCO3 = C2a_C4a : 3e-13*1.0 ; # ROOR formation: HCOCH2O2 -{787.} HCOCH2O2 + HCOCH2O2 = C2b_C2b : 3e-13*1.0 ; -{788.} HCOCH2O2 + NPHEN1O2 = C2b_NPHb : 3e-13*1.0 ; -{789.} HCOCH2O2 + NNCATECO2 = C2b_NNC : 1.93e-11*1.0 ; -{790.} HCOCH2O2 + NCATECO2 = C2b_NCAT : 3e-13*1.0 ; -{791.} HCOCH2O2 + NBZQO2 = C2b_NBZb : 3e-13*1.0 ; -{792.} HCOCH2O2 + PBZQO2 = C2b_PBZ : 3e-13*1.0 ; -{793.} HCOCH2O2 + MALANHYO2 = C2b_MALc : 3e-13*1.0 ; -{794.} HCOCH2O2 + NDNPHENO2 = C2b_NDN : 4.43e-11*1.0 ; -{795.} HCOCH2O2 + DNPHENO2 = C2b_DNP : 5.47e-12*1.0 ; -{796.} HCOCH2O2 + HOCH2CO3 = C2b_C2c : 3e-13*1.0 ; -{797.} HCOCH2O2 + C5CO2OHCO3 = C2b_C5a : 3e-13*1.0 ; -{798.} HCOCH2O2 + C4CO2DBCO3 = C2b_C4a : 3e-13*1.0 ; +{787.} HCOCH2O2 + HCOCH2O2 = C2b_C2b : 3e-13*1.0 ; +{788.} HCOCH2O2 + NPHEN1O2 = C2b_NPHb : 3e-13*1.0 ; +{789.} HCOCH2O2 + NNCATECO2 = C2b_NNC : 1.93e-11*1.0 ; +{790.} HCOCH2O2 + NCATECO2 = C2b_NCAT : 3e-13*1.0 ; +{791.} HCOCH2O2 + NBZQO2 = C2b_NBZb : 3e-13*1.0 ; +{792.} HCOCH2O2 + PBZQO2 = C2b_PBZ : 3e-13*1.0 ; +{793.} HCOCH2O2 + MALANHYO2 = C2b_MALc : 3e-13*1.0 ; +{794.} HCOCH2O2 + NDNPHENO2 = C2b_NDN : 4.43e-11*1.0 ; +{795.} HCOCH2O2 + DNPHENO2 = C2b_DNP : 5.47e-12*1.0 ; +{796.} HCOCH2O2 + HOCH2CO3 = C2b_C2c : 3e-13*1.0 ; +{797.} HCOCH2O2 + C5CO2OHCO3 = C2b_C5a : 3e-13*1.0 ; +{798.} HCOCH2O2 + C4CO2DBCO3 = C2b_C4a : 3e-13*1.0 ; # ROOR formation: NPHEN1O2 -{799.} NPHEN1O2 + NPHEN1O2 = NPHb_NPHb : 3e-13*1.0 ; -{800.} NPHEN1O2 + NNCATECO2 = NPHb_NNC : 8.74e-11*1.0 ; -{801.} NPHEN1O2 + NCATECO2 = NPHb_NCAT : 4.86e-11*1.0 ; -{802.} NPHEN1O2 + NBZQO2 = NPHb_NBZb : 1.93e-11*1.0 ; -{803.} NPHEN1O2 + PBZQO2 = NPHb_PBZ : 3e-13*1.0 ; -{804.} NPHEN1O2 + MALANHYO2 = NPHb_MALc : 3e-13*1.0 ; -{805.} NPHEN1O2 + NDNPHENO2 = NPHb_NDN : 1e-10*1.0 ; -{806.} NPHEN1O2 + DNPHENO2 = NPHb_DNP : 7.36e-11*1.0 ; -{807.} NPHEN1O2 + HOCH2CO3 = NPHb_C2c : 3e-13*1.0 ; -{808.} NPHEN1O2 + C5CO2OHCO3 = NPHb_C5a : 3e-13*1.0 ; -{809.} NPHEN1O2 + C4CO2DBCO3 = NPHb_C4a : 3e-13*1.0 ; +{799.} NPHEN1O2 + NPHEN1O2 = NPHb_NPHb : 3e-13*1.0 ; +{800.} NPHEN1O2 + NNCATECO2 = NPHb_NNC : 8.74e-11*1.0 ; +{801.} NPHEN1O2 + NCATECO2 = NPHb_NCAT : 4.86e-11*1.0 ; +{802.} NPHEN1O2 + NBZQO2 = NPHb_NBZb : 1.93e-11*1.0 ; +{803.} NPHEN1O2 + PBZQO2 = NPHb_PBZ : 3e-13*1.0 ; +{804.} NPHEN1O2 + MALANHYO2 = NPHb_MALc : 3e-13*1.0 ; +{805.} NPHEN1O2 + NDNPHENO2 = NPHb_NDN : 1e-10*1.0 ; +{806.} NPHEN1O2 + DNPHENO2 = NPHb_DNP : 7.36e-11*1.0 ; +{807.} NPHEN1O2 + HOCH2CO3 = NPHb_C2c : 3e-13*1.0 ; +{808.} NPHEN1O2 + C5CO2OHCO3 = NPHb_C5a : 3e-13*1.0 ; +{809.} NPHEN1O2 + C4CO2DBCO3 = NPHb_C4a : 3e-13*1.0 ; # ROOR formation: NNCATECO2 -{810.} NNCATECO2 + NNCATECO2 = NNC_NNC : 1e-10*1.0 ; -{811.} NNCATECO2 + NCATECO2 = NNC_NCAT : 1e-10*1.0 ; -{812.} NNCATECO2 + NBZQO2 = NNC_NBZb : 1e-10*1.0 ; -{813.} NNCATECO2 + PBZQO2 = NNC_PBZ : 9e-11*1.0 ; -{814.} NNCATECO2 + MALANHYO2 = NNC_MALc : 8.13e-11*1.0 ; -{815.} NNCATECO2 + NDNPHENO2 = NNC_NDN : 1e-10*1.0 ; -{816.} NNCATECO2 + DNPHENO2 = NNC_DNP : 1e-10*1.0 ; -{817.} NNCATECO2 + HOCH2CO3 = NNC_C2c : 3.31e-11*1.0 ; -{818.} NNCATECO2 + C5CO2OHCO3 = NNC_C5a : 1e-10*1.0 ; -{819.} NNCATECO2 + C4CO2DBCO3 = NNC_C4a : 7.79e-11*1.0 ; +{810.} NNCATECO2 + NNCATECO2 = NNC_NNC : 1e-10*1.0 ; +{811.} NNCATECO2 + NCATECO2 = NNC_NCAT : 1e-10*1.0 ; +{812.} NNCATECO2 + NBZQO2 = NNC_NBZb : 1e-10*1.0 ; +{813.} NNCATECO2 + PBZQO2 = NNC_PBZ : 9e-11*1.0 ; +{814.} NNCATECO2 + MALANHYO2 = NNC_MALc : 8.13e-11*1.0 ; +{815.} NNCATECO2 + NDNPHENO2 = NNC_NDN : 1e-10*1.0 ; +{816.} NNCATECO2 + DNPHENO2 = NNC_DNP : 1e-10*1.0 ; +{817.} NNCATECO2 + HOCH2CO3 = NNC_C2c : 3.31e-11*1.0 ; +{818.} NNCATECO2 + C5CO2OHCO3 = NNC_C5a : 1e-10*1.0 ; +{819.} NNCATECO2 + C4CO2DBCO3 = NNC_C4a : 7.79e-11*1.0 ; # ROOR formation: NCATECO2 -{820.} NCATECO2 + NCATECO2 = NCAT_NCAT : 1e-10*1.0 ; -{821.} NCATECO2 + NBZQO2 = NCAT_NBZb : 9e-11*1.0 ; -{822.} NCATECO2 + PBZQO2 = NCAT_PBZ : 5.12e-11*1.0 ; -{823.} NCATECO2 + MALANHYO2 = NCAT_MALc : 4.25e-11*1.0 ; -{824.} NCATECO2 + NDNPHENO2 = NCAT_NDN : 1e-10*1.0 ; -{825.} NCATECO2 + DNPHENO2 = NCAT_DNP : 1e-10*1.0 ; -{826.} NCATECO2 + HOCH2CO3 = NCAT_C2c : 3e-13*1.0 ; -{827.} NCATECO2 + C5CO2OHCO3 = NCAT_C5a : 6.5e-11*1.0 ; -{828.} NCATECO2 + C4CO2DBCO3 = NCAT_C4a : 3.91e-11*1.0 ; +{820.} NCATECO2 + NCATECO2 = NCAT_NCAT : 1e-10*1.0 ; +{821.} NCATECO2 + NBZQO2 = NCAT_NBZb : 9e-11*1.0 ; +{822.} NCATECO2 + PBZQO2 = NCAT_PBZ : 5.12e-11*1.0 ; +{823.} NCATECO2 + MALANHYO2 = NCAT_MALc : 4.25e-11*1.0 ; +{824.} NCATECO2 + NDNPHENO2 = NCAT_NDN : 1e-10*1.0 ; +{825.} NCATECO2 + DNPHENO2 = NCAT_DNP : 1e-10*1.0 ; +{826.} NCATECO2 + HOCH2CO3 = NCAT_C2c : 3e-13*1.0 ; +{827.} NCATECO2 + C5CO2OHCO3 = NCAT_C5a : 6.5e-11*1.0 ; +{828.} NCATECO2 + C4CO2DBCO3 = NCAT_C4a : 3.91e-11*1.0 ; # ROOR formation: NBZQO2 -{829.} NBZQO2 + NBZQO2 = NBZb_NBZb : 6.06e-11*1.0 ; -{830.} NBZQO2 + PBZQO2 = NBZb_PBZ : 2.19e-11*1.0 ; -{831.} NBZQO2 + MALANHYO2 = NBZb_MALc : 1.32e-11*1.0 ; -{832.} NBZQO2 + NDNPHENO2 = NBZb_NDN : 1e-10*1.0 ; -{833.} NBZQO2 + DNPHENO2 = NBZb_DNP : 1e-10*1.0 ; -{834.} NBZQO2 + HOCH2CO3 = NBZb_C2c : 3e-13*1.0 ; -{835.} NBZQO2 + C5CO2OHCO3 = NBZb_C5a : 3.56e-11*1.0 ; -{836.} NBZQO2 + C4CO2DBCO3 = NBZb_C4a : 9.78e-12*1.0 ; +{829.} NBZQO2 + NBZQO2 = NBZb_NBZb : 6.06e-11*1.0 ; +{830.} NBZQO2 + PBZQO2 = NBZb_PBZ : 2.19e-11*1.0 ; +{831.} NBZQO2 + MALANHYO2 = NBZb_MALc : 1.32e-11*1.0 ; +{832.} NBZQO2 + NDNPHENO2 = NBZb_NDN : 1e-10*1.0 ; +{833.} NBZQO2 + DNPHENO2 = NBZb_DNP : 1e-10*1.0 ; +{834.} NBZQO2 + HOCH2CO3 = NBZb_C2c : 3e-13*1.0 ; +{835.} NBZQO2 + C5CO2OHCO3 = NBZb_C5a : 3.56e-11*1.0 ; +{836.} NBZQO2 + C4CO2DBCO3 = NBZb_C4a : 9.78e-12*1.0 ; # ROOR formation: PBZQO2 -{837.} PBZQO2 + PBZQO2 = PBZ_PBZ : 3e-13*1.0 ; -{838.} PBZQO2 + MALANHYO2 = PBZ_MALc : 3e-13*1.0 ; -{839.} PBZQO2 + NDNPHENO2 = PBZ_NDN : 1e-10*1.0 ; -{840.} PBZQO2 + DNPHENO2 = PBZ_DNP : 7.62e-11*1.0 ; -{841.} PBZQO2 + HOCH2CO3 = PBZ_C2c : 3e-13*1.0 ; -{842.} PBZQO2 + C5CO2OHCO3 = PBZ_C5a : 3e-13*1.0 ; -{843.} PBZQO2 + C4CO2DBCO3 = PBZ_C4a : 3e-13*1.0 ; +{837.} PBZQO2 + PBZQO2 = PBZ_PBZ : 3e-13*1.0 ; +{838.} PBZQO2 + MALANHYO2 = PBZ_MALc : 3e-13*1.0 ; +{839.} PBZQO2 + NDNPHENO2 = PBZ_NDN : 1e-10*1.0 ; +{840.} PBZQO2 + DNPHENO2 = PBZ_DNP : 7.62e-11*1.0 ; +{841.} PBZQO2 + HOCH2CO3 = PBZ_C2c : 3e-13*1.0 ; +{842.} PBZQO2 + C5CO2OHCO3 = PBZ_C5a : 3e-13*1.0 ; +{843.} PBZQO2 + C4CO2DBCO3 = PBZ_C4a : 3e-13*1.0 ; # ROOR formation: MALANHYO2 -{844.} MALANHYO2 + MALANHYO2 = MALc_MALc : 3e-13*1.0 ; -{845.} MALANHYO2 + NDNPHENO2 = MALc_NDN : 1e-10*1.0 ; -{846.} MALANHYO2 + DNPHENO2 = MALc_DNP : 6.75e-11*1.0 ; -{847.} MALANHYO2 + HOCH2CO3 = MALc_C2c : 3e-13*1.0 ; -{848.} MALANHYO2 + C5CO2OHCO3 = MALc_C5a : 3e-13*1.0 ; -{849.} MALANHYO2 + C4CO2DBCO3 = MALc_C4a : 3e-13*1.0 ; +{844.} MALANHYO2 + MALANHYO2 = MALc_MALc : 3e-13*1.0 ; +{845.} MALANHYO2 + NDNPHENO2 = MALc_NDN : 1e-10*1.0 ; +{846.} MALANHYO2 + DNPHENO2 = MALc_DNP : 6.75e-11*1.0 ; +{847.} MALANHYO2 + HOCH2CO3 = MALc_C2c : 3e-13*1.0 ; +{848.} MALANHYO2 + C5CO2OHCO3 = MALc_C5a : 3e-13*1.0 ; +{849.} MALANHYO2 + C4CO2DBCO3 = MALc_C4a : 3e-13*1.0 ; # ROOR formation: NDNPHENO2 -{850.} NDNPHENO2 + NDNPHENO2 = NDN_NDN : 1e-10*1.0 ; -{851.} NDNPHENO2 + DNPHENO2 = NDN_DNP : 1e-10*1.0 ; -{852.} NDNPHENO2 + HOCH2CO3 = NDN_C2c : 5.81e-11*1.0 ; -{853.} NDNPHENO2 + C5CO2OHCO3 = NDN_C5a : 1e-10*1.0 ; -{854.} NDNPHENO2 + C4CO2DBCO3 = NDN_C4a : 1e-10*1.0 ; +{850.} NDNPHENO2 + NDNPHENO2 = NDN_NDN : 1e-10*1.0 ; +{851.} NDNPHENO2 + DNPHENO2 = NDN_DNP : 1e-10*1.0 ; +{852.} NDNPHENO2 + HOCH2CO3 = NDN_C2c : 5.81e-11*1.0 ; +{853.} NDNPHENO2 + C5CO2OHCO3 = NDN_C5a : 1e-10*1.0 ; +{854.} NDNPHENO2 + C4CO2DBCO3 = NDN_C4a : 1e-10*1.0 ; # ROOR formation: DNPHENO2 -{855.} DNPHENO2 + DNPHENO2 = DNP_DNP : 1e-10*1.0 ; -{856.} DNPHENO2 + HOCH2CO3 = DNP_C2c : 1.93e-11*1.0 ; -{857.} DNPHENO2 + C5CO2OHCO3 = DNP_C5a : 9e-11*1.0 ; -{858.} DNPHENO2 + C4CO2DBCO3 = DNP_C4a : 6.41e-11*1.0 ; +{855.} DNPHENO2 + DNPHENO2 = DNP_DNP : 1e-10*1.0 ; +{856.} DNPHENO2 + HOCH2CO3 = DNP_C2c : 1.93e-11*1.0 ; +{857.} DNPHENO2 + C5CO2OHCO3 = DNP_C5a : 9e-11*1.0 ; +{858.} DNPHENO2 + C4CO2DBCO3 = DNP_C4a : 6.41e-11*1.0 ; # ROOR formation: HOCH2CO3 -{859.} HOCH2CO3 + HOCH2CO3 = C2c_C2c : 3e-13*1.0 ; -{860.} HOCH2CO3 + C5CO2OHCO3 = C2c_C5a : 3e-13*1.0 ; -{861.} HOCH2CO3 + C4CO2DBCO3 = C2c_C4a : 3e-13*1.0 ; +{859.} HOCH2CO3 + HOCH2CO3 = C2c_C2c : 3e-13*1.0 ; +{860.} HOCH2CO3 + C5CO2OHCO3 = C2c_C5a : 3e-13*1.0 ; +{861.} HOCH2CO3 + C4CO2DBCO3 = C2c_C4a : 3e-13*1.0 ; # ROOR formation: C5CO2OHCO3 -{862.} C5CO2OHCO3 + C5CO2OHCO3 = C5a_C5a : 1.06e-11*1.0 ; -{863.} C5CO2OHCO3 + C4CO2DBCO3 = C5a_C4a : 3e-13*1.0 ; +{862.} C5CO2OHCO3 + C5CO2OHCO3 = C5a_C5a : 1.06e-11*1.0 ; +{863.} C5CO2OHCO3 + C4CO2DBCO3 = C5a_C4a : 3e-13*1.0 ; # ROOR formation: C4CO2DBCO3 -{864.} C4CO2DBCO3 + C4CO2DBCO3 = C4a_C4a : 3e-13*1.0 ; +{864.} C4CO2DBCO3 + C4CO2DBCO3 = C4a_C4a : 3e-13*1.0 ; #RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo_RO_O6 = BZeo_RO2_O8 : KDEC*0.2; -{866.} BZo_RO_O8 = BZeo_RO2_O10 : KDEC*0.1; -{867.} BZeo_RO_O5 = BZo_RO2_O7 : KDEC*0.45; -{868.} BZeo_RO_O7 = BZo_RO2_O9 : KDEC*0.35; -{869.} BZeo_RO_O9 = BZo_RO2_O11 : KDEC*0.45; +{865.} BZo_RO_O6 = BZeo_RO2_O8 : KDEC*0.2; +{866.} BZo_RO_O8 = BZeo_RO2_O10 : KDEC*0.1; +{867.} BZeo_RO_O5 = BZo_RO2_O7 : KDEC*0.45; +{868.} BZeo_RO_O7 = BZo_RO2_O9 : KDEC*0.35; +{869.} BZeo_RO_O9 = BZo_RO2_O11 : KDEC*0.45; #Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.004; -{871.} BZo_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.001; -{872.} BZo_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.02; -{873.} BZeo_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.45; -{874.} BZeo_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.007; -{875.} BZeo_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.45; +{870.} BZo_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.004; +{871.} BZo_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.001; +{872.} BZo_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.02; +{873.} BZeo_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.45; +{874.} BZeo_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.007; +{875.} BZeo_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.45; #RO fragmentation: RO -> fragdummy -{876.} BZo_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.8; -{877.} BZo_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.88; -{878.} BZo_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.43; -{879.} BZeo_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.1; -{880.} BZeo_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.64; -{881.} BZeo_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.1; +{876.} BZo_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.8; +{877.} BZo_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.88; +{878.} BZo_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.43; +{879.} BZeo_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.1; +{880.} BZeo_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.64; +{881.} BZeo_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.1; #RO2 undergoing H-shift and forming carbonyl radical (RC=O*) #(RC=O*) undergoing CO scission and adding O2 to from C5RO2 again: #RO2 -> C5_RO2 -{882.} BZo_RO2_O7 = C5_RO2_O8 + CO : 0.6 ; -{883.} BZo_RO2_O9 = C5_RO2_O10 + CO : 0.014 ; -{884.} BZeo_RO2_O6 = C5_RO2_O7 + CO : 0.8 ; -{885.} BZeo_RO2_O8 = C5_RO2_O9 + CO : 0.06 ; +{882.} BZo_RO2_O7 = C5_RO2_O8 + CO : 0.6 ; +{883.} BZo_RO2_O9 = C5_RO2_O10 + CO : 0.014 ; +{884.} BZeo_RO2_O6 = C5_RO2_O7 + CO : 0.8 ; +{885.} BZeo_RO2_O8 = C5_RO2_O9 + CO : 0.06 ; #RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O -{886.} BZo_RO2_O7 = BZouni_O6_O + OH : 0.01 ; -{887.} BZo_RO2_O9 = BZouni_O8_O + OH : 0.01 ; -{888.} BZo_RO2_O11 = BZouni_O10_O + OH : 0.01 ; -{889.} BZeo_RO2_O6 = BZeouni_O5_O + HO2 : 0.01 ; -{890.} BZeo_RO2_O8 = BZeouni_O7_O + HO2 : 0.01 ; -{891.} BZeo_RO2_O10 = BZeouni_O9_O + HO2 : 0.01 ; -{892.} C5_RO2_O6 = C5euni_O5_O + OH : 0.3 ; -{893.} C5_RO2_O7 = C5uni_O6_O + OH : 0.8 ; -{894.} C5_RO2_O8 = C5euni_O7_O + OH : 0.8 ; -{895.} C5_RO2_O9 = C5uni_O8_O + HO2 : 0.01 ; -{896.} C5_RO2_O10 = C5euni_O9_O + HO2 : 0.01 ; +{886.} BZo_RO2_O7 = BZouni_O6_O + OH : 0.01 ; +{887.} BZo_RO2_O9 = BZouni_O8_O + OH : 0.01 ; +{888.} BZo_RO2_O11 = BZouni_O10_O + OH : 0.01 ; +{889.} BZeo_RO2_O6 = BZeouni_O5_O + HO2 : 0.01 ; +{890.} BZeo_RO2_O8 = BZeouni_O7_O + HO2 : 0.01 ; +{891.} BZeo_RO2_O10 = BZeouni_O9_O + HO2 : 0.01 ; +{892.} C5_RO2_O6 = C5euni_O5_O + OH : 0.3 ; +{893.} C5_RO2_O7 = C5uni_O6_O + OH : 0.8 ; +{894.} C5_RO2_O8 = C5euni_O7_O + OH : 0.8 ; +{895.} C5_RO2_O9 = C5uni_O8_O + HO2 : 0.01 ; +{896.} C5_RO2_O10 = C5euni_O9_O + HO2 : 0.01 ; #These are the CARENE reaction rates used by Roldin et al, (NCOMMS 2019). # Assumption: CARENE form the same MCM oxidation products as APINENE. @@ -4114,7 +4109,7 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} C10H15O5O = C10H15O6O2 : KDEC ; {} C10H15O6O = C10H15O7O2 : KDEC ; {} C10H15O7O = C10H15O8O2 : KDEC ; -{} C10H15O8O = C10H15O9O2 : KDEC ; +{} C10H15O8O = C10H15O9O2 : KDEC ; {} C10H15O9O = C10H15O10O2 : KDEC ; {} C10H15O10O = C10H15O11O2 : KDEC ; {} C10H15O11O = C10H15O12O2 : KDEC ; @@ -4169,7 +4164,7 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} C10H15O6O2 + HO2 = C10H16O8iso1 : KRO2HO2 ; {} C10H15O7O2 + HO2 = C10H16O9iso1 : KRO2HO2 ; {} C10H15O8O2 + HO2 = C10H16O10 : KRO2HO2 ; -{} C10H15O9O2 + HO2 = C10H16O11 : KRO2HO2 ; +{} C10H15O9O2 + HO2 = C10H16O11 : KRO2HO2 ; {} C10H15O10O2 + HO2 = C10H16O12 : KRO2HO2 ; {} C10H15O11O2 + HO2 = C10H16O13 : KRO2HO2 ; {} C10H15O12O2 + HO2 = C10H16O14 : KRO2HO2 ; @@ -4192,10 +4187,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; {} NAPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; {} NAPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} BPINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C918CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; +{} BPINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; +{} BPINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; +{} BPINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; +{} C918CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; {} NC102O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; {} NC101O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; {} NLIMO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; @@ -4286,10 +4281,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; {} NAPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; {} NAPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} BPINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C918CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; +{} BPINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; +{} BPINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; +{} BPINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; +{} C918CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; {} NC102O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; {} NC101O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; {} NLIMO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; @@ -4380,10 +4375,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; {} NAPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; {} NAPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} BPINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C918CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; +{} BPINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; +{} BPINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; +{} BPINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; +{} C918CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; {} NC102O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; {} NC101O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; {} NLIMO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; @@ -4474,10 +4469,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; {} NAPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; {} NAPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} BPINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C918CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; +{} BPINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; +{} BPINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; +{} BPINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; +{} C918CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; {} NC102O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; {} NC101O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; {} NLIMO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; @@ -4568,10 +4563,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; {} NAPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; {} NAPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} BPINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C918CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; +{} BPINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; +{} BPINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; +{} BPINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; +{} C918CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; {} NC102O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; {} NC101O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; {} NLIMO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; @@ -4662,10 +4657,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; {} NAPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; {} NAPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} BPINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C918CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; +{} BPINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; +{} BPINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; +{} BPINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; +{} C918CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; {} NC102O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; {} NC101O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; {} NLIMO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; @@ -4756,10 +4751,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; {} NAPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; {} NAPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} BPINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C918CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; +{} BPINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; +{} BPINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; +{} BPINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; +{} C918CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; {} NC102O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; {} NC101O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; {} NLIMO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; @@ -4850,10 +4845,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; {} NAPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; {} NAPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} BPINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C918CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; +{} BPINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; +{} BPINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; +{} BPINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; +{} C918CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; {} NC102O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; {} NC101O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; {} NLIMO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; @@ -4944,10 +4939,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; {} NAPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; {} NAPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} BPINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C918CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; +{} BPINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; +{} BPINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; +{} BPINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; +{} C918CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; {} NC102O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; {} NC101O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; {} NLIMO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; @@ -5038,10 +5033,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; {} NAPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; {} NAPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} BPINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C918CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; +{} BPINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; +{} BPINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; +{} BPINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; +{} C918CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; {} NC102O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; {} NC101O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; {} NLIMO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; @@ -5132,10 +5127,10 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} LIMALAO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; {} NAPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; {} NAPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} BPINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C918CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; +{} BPINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; +{} BPINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; +{} BPINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; +{} C918CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; {} NC102O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; {} NC101O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; {} NLIMO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; @@ -5240,7 +5235,7 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} C10H15O9O2 = C10H14O10 : 1E-11*0.3*RO2 ; {} C10H15O9O2 = C10H15O9O : 1E-11*0.2*RO2 ; {} C10H15O9O2 = C10H16O10 : 1E-11*0.5*RO2 ; -{} +{} {} C10H15O10O2 = C10H14O11 : 1E-11*0.5*RO2 ; {} C10H15O10O2 = C10H15O10O : 1E-11*0.2*RO2 ; {} C10H15O10O2 = C10H16O11 : 1E-11*0.3*RO2 ; @@ -5907,5 +5902,5 @@ CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) {} {} C10H17O8O2 = C10H16O9iso2 : 1E-11*0.5*RO2 ; {} C10H17O8O2 = C10H18O9 : 1E-11*0.5*RO2 ; - + # PRAM finished \ No newline at end of file diff --git a/PyCHAM/input/auto_call_test/AP_BZ_MCM_scheme.dat b/PyCHAM/input/auto_call_test/AP_BZ_MCM_scheme.dat deleted file mode 100755 index 3563704e..00000000 --- a/PyCHAM/input/auto_call_test/AP_BZ_MCM_scheme.dat +++ /dev/null @@ -1,3052 +0,0 @@ -#INLINE F90_GLOBAL - REAL(dp)::M, N2, O2, RO2, H2O -#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR - -DUMMY = IGNORE ; -OH = IGNORE ; -HO2 = IGNORE ; -NO = IGNORE ; -NO2 = IGNORE ; -BZo_RO2_O7 = IGNORE ; -BZo_RO2_O9 = IGNORE ; -BZo_RO2_O11 = IGNORE ; -BZeo_RO2_O6 = IGNORE ; -BZeo_RO2_O8 = IGNORE ; -BZeo_RO2_O10 = IGNORE ; -C5_RO2_O6 = IGNORE ; -C5_RO2_O7 = IGNORE ; -C5_RO2_O8 = IGNORE ; -C5_RO2_O9 = IGNORE ; -C5_RO2_O10 = IGNORE ; -BZBIPERO2 = IGNORE ; -BZEMUCCO3 = IGNORE ; -BZEMUCO2 = IGNORE ; -C5DIALO2 = IGNORE ; -NPHENO2 = IGNORE ; -PHENO2 = IGNORE ; -MALDIALCO3 = IGNORE ; -EPXDLCO3 = IGNORE ; -C3DIALO2 = IGNORE ; -MALDIALO2 = IGNORE ; -C6H5O2 = IGNORE ; -NBZFUO2 = IGNORE ; -BZFUO2 = IGNORE ; -HCOCOHCO3 = IGNORE ; -CATEC1O2 = IGNORE ; -HCOCO3 = IGNORE ; -HCOCH2O2 = IGNORE ; -NPHEN1O2 = IGNORE ; -NNCATECO2 = IGNORE ; -NCATECO2 = IGNORE ; -NBZQO2 = IGNORE ; -PBZQO2 = IGNORE ; -MALANHYO2 = IGNORE ; -NDNPHENO2 = IGNORE ; -DNPHENO2 = IGNORE ; -HOCH2CO3 = IGNORE ; -C5CO2OHCO3 = IGNORE ; -C4CO2DBCO3 = IGNORE ; -BZo_O5_NO3 = IGNORE ; -BZo_O7_NO3 = IGNORE ; -BZo_O9_NO3 = IGNORE ; -BZeo_O4_NO3 = IGNORE ; -BZeo_O6_NO3 = IGNORE ; -BZeo_O8_NO3 = IGNORE ; -C5e_O4_NO3 = IGNORE ; -C5_O5_NO3 = IGNORE ; -C5e_O6_NO3 = IGNORE ; -C5_O7_NO3 = IGNORE ; -C5e_O8_NO3 = IGNORE ; -BZo_O5_OOH = IGNORE ; -BZo_O7_OOH = IGNORE ; -BZo_O9_OOH = IGNORE ; -BZeo_O4_OOH = IGNORE ; -BZeo_O6_OOH = IGNORE ; -BZeo_O8_OOH = IGNORE ; -C5e_O4_OOH = IGNORE ; -C5_O5_OOH = IGNORE ; -C5e_O6_OOH = IGNORE ; -C5_O7_OOH = IGNORE ; -C5e_O8_OOH = IGNORE ; -BZo_RO_O6 = IGNORE ; -BZo_RO_O8 = IGNORE ; -BZo_RO_O10 = IGNORE ; -BZeo_RO_O5 = IGNORE ; -BZeo_RO_O7 = IGNORE ; -BZeo_RO_O9 = IGNORE ; -BZo_O5_O = IGNORE ; -BZo_O7_O = IGNORE ; -BZo_O9_O = IGNORE ; -BZeo_O4_O = IGNORE ; -BZeo_O6_O = IGNORE ; -BZeo_O8_O = IGNORE ; -C5e_O4_O = IGNORE ; -C5_O5_O = IGNORE ; -C5e_O6_O = IGNORE ; -C5_O7_O = IGNORE ; -C5e_O8_O = IGNORE ; -BZo_O4_2OH = IGNORE ; -BZo_O6_2OH = IGNORE ; -BZo_O8_2OH = IGNORE ; -BZeo_O3_2OH = IGNORE ; -BZeo_O5_2OH = IGNORE ; -BZeo_O7_2OH = IGNORE ; -C5e_O3_2OH = IGNORE ; -C5_O4_2OH = IGNORE ; -C5e_O5_2OH = IGNORE ; -C5_O6_2OH = IGNORE ; -C5e_O7_2OH = IGNORE ; -BZoO6_BZoO6 = IGNORE ; -BZoO6_BZoO8 = IGNORE ; -BZoO6_BZoO10 = IGNORE ; -BZoO6_BZeoO5 = IGNORE ; -BZoO6_BZeoO7 = IGNORE ; -BZoO6_BZeoO9 = IGNORE ; -BZoO6_C5eO5 = IGNORE ; -BZoO6_C5O6 = IGNORE ; -BZoO6_C5eO7 = IGNORE ; -BZoO6_C5O8 = IGNORE ; -BZoO6_C5eO9 = IGNORE ; -BZoO6_BZBI = IGNORE ; -BZoO6_BZMUa = IGNORE ; -BZoO6_BZMUb = IGNORE ; -BZoO6_C5DI = IGNORE ; -BZoO6_NPHa = IGNORE ; -BZoO6_PHEN = IGNORE ; -BZoO6_MALa = IGNORE ; -BZoO6_EPX = IGNORE ; -BZoO6_C3DI = IGNORE ; -BZoO6_MALb = IGNORE ; -BZoO6_C6a = IGNORE ; -BZoO6_NBZa = IGNORE ; -BZoO6_BZFU = IGNORE ; -BZoO6_C3a = IGNORE ; -BZoO6_CATE = IGNORE ; -BZoO6_C2a = IGNORE ; -BZoO6_C2b = IGNORE ; -BZoO6_NPHb = IGNORE ; -BZoO6_NNC = IGNORE ; -BZoO6_NCAT = IGNORE ; -BZoO6_NBZb = IGNORE ; -BZoO6_PBZ = IGNORE ; -BZoO6_MALc = IGNORE ; -BZoO6_NDN = IGNORE ; -BZoO6_DNP = IGNORE ; -BZoO6_C2c = IGNORE ; -BZoO6_C5a = IGNORE ; -BZoO6_C4a = IGNORE ; -BZoO8_BZoO8 = IGNORE ; -BZoO8_BZoO10 = IGNORE ; -BZoO8_BZeoO5 = IGNORE ; -BZoO8_BZeoO7 = IGNORE ; -BZoO8_BZeoO9 = IGNORE ; -BZoO8_C5eO5 = IGNORE ; -BZoO8_C5O6 = IGNORE ; -BZoO8_C5eO7 = IGNORE ; -BZoO8_C5O8 = IGNORE ; -BZoO8_C5eO9 = IGNORE ; -BZoO8_BZBI = IGNORE ; -BZoO8_BZMUa = IGNORE ; -BZoO8_BZMUb = IGNORE ; -BZoO8_C5DI = IGNORE ; -BZoO8_NPHa = IGNORE ; -BZoO8_PHEN = IGNORE ; -BZoO8_MALa = IGNORE ; -BZoO8_EPX = IGNORE ; -BZoO8_C3DI = IGNORE ; -BZoO8_MALb = IGNORE ; -BZoO8_C6a = IGNORE ; -BZoO8_NBZa = IGNORE ; -BZoO8_BZFU = IGNORE ; -BZoO8_C3a = IGNORE ; -BZoO8_CATE = IGNORE ; -BZoO8_C2a = IGNORE ; -BZoO8_C2b = IGNORE ; -BZoO8_NPHb = IGNORE ; -BZoO8_NNC = IGNORE ; -BZoO8_NCAT = IGNORE ; -BZoO8_NBZb = IGNORE ; -BZoO8_PBZ = IGNORE ; -BZoO8_MALc = IGNORE ; -BZoO8_NDN = IGNORE ; -BZoO8_DNP = IGNORE ; -BZoO8_C2c = IGNORE ; -BZoO8_C5a = IGNORE ; -BZoO8_C4a = IGNORE ; -BZoO10_BZoO10 = IGNORE ; -BZoO10_BZeoO5 = IGNORE ; -BZoO10_BZeoO7 = IGNORE ; -BZoO10_BZeoO9 = IGNORE ; -BZoO10_C5eO5 = IGNORE ; -BZoO10_C5O6 = IGNORE ; -BZoO10_C5eO7 = IGNORE ; -BZoO10_C5O8 = IGNORE ; -BZoO10_C5eO9 = IGNORE ; -BZoO10_BZBI = IGNORE ; -BZoO10_BZMUa = IGNORE ; -BZoO10_BZMUb = IGNORE ; -BZoO10_C5DI = IGNORE ; -BZoO10_NPHa = IGNORE ; -BZoO10_PHEN = IGNORE ; -BZoO10_MALa = IGNORE ; -BZoO10_EPX = IGNORE ; -BZoO10_C3DI = IGNORE ; -BZoO10_MALb = IGNORE ; -BZoO10_C6a = IGNORE ; -BZoO10_NBZa = IGNORE ; -BZoO10_BZFU = IGNORE ; -BZoO10_C3a = IGNORE ; -BZoO10_CATE = IGNORE ; -BZoO10_C2a = IGNORE ; -BZoO10_C2b = IGNORE ; -BZoO10_NPHb = IGNORE ; -BZoO10_NNC = IGNORE ; -BZoO10_NCAT = IGNORE ; -BZoO10_NBZb = IGNORE ; -BZoO10_PBZ = IGNORE ; -BZoO10_MALc = IGNORE ; -BZoO10_NDN = IGNORE ; -BZoO10_DNP = IGNORE ; -BZoO10_C2c = IGNORE ; -BZoO10_C5a = IGNORE ; -BZoO10_C4a = IGNORE ; -BZeoO5_BZeoO5 = IGNORE ; -BZeoO5_BZeoO7 = IGNORE ; -BZeoO5_BZeoO9 = IGNORE ; -BZeoO5_C5eO5 = IGNORE ; -BZeoO5_C5O6 = IGNORE ; -BZeoO5_C5eO7 = IGNORE ; -BZeoO5_C5O8 = IGNORE ; -BZeoO5_C5eO9 = IGNORE ; -BZeoO5_BZBI = IGNORE ; -BZeoO5_BZMUa = IGNORE ; -BZeoO5_BZMUb = IGNORE ; -BZeoO5_C5DI = IGNORE ; -BZeoO5_NPHa = IGNORE ; -BZeoO5_PHEN = IGNORE ; -BZeoO5_MALa = IGNORE ; -BZeoO5_EPX = IGNORE ; -BZeoO5_C3DI = IGNORE ; -BZeoO5_MALb = IGNORE ; -BZeoO5_C6a = IGNORE ; -BZeoO5_NBZa = IGNORE ; -BZeoO5_BZFU = IGNORE ; -BZeoO5_C3a = IGNORE ; -BZeoO5_CATE = IGNORE ; -BZeoO5_C2a = IGNORE ; -BZeoO5_C2b = IGNORE ; -BZeoO5_NPHb = IGNORE ; -BZeoO5_NNC = IGNORE ; -BZeoO5_NCAT = IGNORE ; -BZeoO5_NBZb = IGNORE ; -BZeoO5_PBZ = IGNORE ; -BZeoO5_MALc = IGNORE ; -BZeoO5_NDN = IGNORE ; -BZeoO5_DNP = IGNORE ; -BZeoO5_C2c = IGNORE ; -BZeoO5_C5a = IGNORE ; -BZeoO5_C4a = IGNORE ; -BZeoO7_BZeoO7 = IGNORE ; -BZeoO7_BZeoO9 = IGNORE ; -BZeoO7_C5eO5 = IGNORE ; -BZeoO7_C5O6 = IGNORE ; -BZeoO7_C5eO7 = IGNORE ; -BZeoO7_C5O8 = IGNORE ; -BZeoO7_C5eO9 = IGNORE ; -BZeoO7_BZBI = IGNORE ; -BZeoO7_BZMUa = IGNORE ; -BZeoO7_BZMUb = IGNORE ; -BZeoO7_C5DI = IGNORE ; -BZeoO7_NPHa = IGNORE ; -BZeoO7_PHEN = IGNORE ; -BZeoO7_MALa = IGNORE ; -BZeoO7_EPX = IGNORE ; -BZeoO7_C3DI = IGNORE ; -BZeoO7_MALb = IGNORE ; -BZeoO7_C6a = IGNORE ; -BZeoO7_NBZa = IGNORE ; -BZeoO7_BZFU = IGNORE ; -BZeoO7_C3a = IGNORE ; -BZeoO7_CATE = IGNORE ; -BZeoO7_C2a = IGNORE ; -BZeoO7_C2b = IGNORE ; -BZeoO7_NPHb = IGNORE ; -BZeoO7_NNC = IGNORE ; -BZeoO7_NCAT = IGNORE ; -BZeoO7_NBZb = IGNORE ; -BZeoO7_PBZ = IGNORE ; -BZeoO7_MALc = IGNORE ; -BZeoO7_NDN = IGNORE ; -BZeoO7_DNP = IGNORE ; -BZeoO7_C2c = IGNORE ; -BZeoO7_C5a = IGNORE ; -BZeoO7_C4a = IGNORE ; -BZeoO9_BZeoO9 = IGNORE ; -BZeoO9_C5eO5 = IGNORE ; -BZeoO9_C5O6 = IGNORE ; -BZeoO9_C5eO7 = IGNORE ; -BZeoO9_C5O8 = IGNORE ; -BZeoO9_C5eO9 = IGNORE ; -BZeoO9_BZBI = IGNORE ; -BZeoO9_BZMUa = IGNORE ; -BZeoO9_BZMUb = IGNORE ; -BZeoO9_C5DI = IGNORE ; -BZeoO9_NPHa = IGNORE ; -BZeoO9_PHEN = IGNORE ; -BZeoO9_MALa = IGNORE ; -BZeoO9_EPX = IGNORE ; -BZeoO9_C3DI = IGNORE ; -BZeoO9_MALb = IGNORE ; -BZeoO9_C6a = IGNORE ; -BZeoO9_NBZa = IGNORE ; -BZeoO9_BZFU = IGNORE ; -BZeoO9_C3a = IGNORE ; -BZeoO9_CATE = IGNORE ; -BZeoO9_C2a = IGNORE ; -BZeoO9_C2b = IGNORE ; -BZeoO9_NPHb = IGNORE ; -BZeoO9_NNC = IGNORE ; -BZeoO9_NCAT = IGNORE ; -BZeoO9_NBZb = IGNORE ; -BZeoO9_PBZ = IGNORE ; -BZeoO9_MALc = IGNORE ; -BZeoO9_NDN = IGNORE ; -BZeoO9_DNP = IGNORE ; -BZeoO9_C2c = IGNORE ; -BZeoO9_C5a = IGNORE ; -BZeoO9_C4a = IGNORE ; -C5eO5_C5eO5 = IGNORE ; -C5eO5_C5O6 = IGNORE ; -C5eO5_C5eO7 = IGNORE ; -C5eO5_C5O8 = IGNORE ; -C5eO5_C5eO9 = IGNORE ; -C5eO5_BZBI = IGNORE ; -C5eO5_BZMUa = IGNORE ; -C5eO5_BZMUb = IGNORE ; -C5eO5_C5DI = IGNORE ; -C5eO5_NPHa = IGNORE ; -C5eO5_PHEN = IGNORE ; -C5eO5_MALa = IGNORE ; -C5eO5_EPX = IGNORE ; -C5eO5_C3DI = IGNORE ; -C5eO5_MALb = IGNORE ; -C5eO5_C6a = IGNORE ; -C5eO5_NBZa = IGNORE ; -C5eO5_BZFU = IGNORE ; -C5eO5_C3a = IGNORE ; -C5eO5_CATE = IGNORE ; -C5eO5_C2a = IGNORE ; -C5eO5_C2b = IGNORE ; -C5eO5_NPHb = IGNORE ; -C5eO5_NNC = IGNORE ; -C5eO5_NCAT = IGNORE ; -C5eO5_NBZb = IGNORE ; -C5eO5_PBZ = IGNORE ; -C5eO5_MALc = IGNORE ; -C5eO5_NDN = IGNORE ; -C5eO5_DNP = IGNORE ; -C5eO5_C2c = IGNORE ; -C5eO5_C5a = IGNORE ; -C5eO5_C4a = IGNORE ; -C5O6_C5O6 = IGNORE ; -C5O6_C5eO7 = IGNORE ; -C5O6_C5O8 = IGNORE ; -C5O6_C5eO9 = IGNORE ; -C5O6_BZBI = IGNORE ; -C5O6_BZMUa = IGNORE ; -C5O6_BZMUb = IGNORE ; -C5O6_C5DI = IGNORE ; -C5O6_NPHa = IGNORE ; -C5O6_PHEN = IGNORE ; -C5O6_MALa = IGNORE ; -C5O6_EPX = IGNORE ; -C5O6_C3DI = IGNORE ; -C5O6_MALb = IGNORE ; -C5O6_C6a = IGNORE ; -C5O6_NBZa = IGNORE ; -C5O6_BZFU = IGNORE ; -C5O6_C3a = IGNORE ; -C5O6_CATE = IGNORE ; -C5O6_C2a = IGNORE ; -C5O6_C2b = IGNORE ; -C5O6_NPHb = IGNORE ; -C5O6_NNC = IGNORE ; -C5O6_NCAT = IGNORE ; -C5O6_NBZb = IGNORE ; -C5O6_PBZ = IGNORE ; -C5O6_MALc = IGNORE ; -C5O6_NDN = IGNORE ; -C5O6_DNP = IGNORE ; -C5O6_C2c = IGNORE ; -C5O6_C5a = IGNORE ; -C5O6_C4a = IGNORE ; -C5eO7_C5eO7 = IGNORE ; -C5eO7_C5O8 = IGNORE ; -C5eO7_C5eO9 = IGNORE ; -C5eO7_BZBI = IGNORE ; -C5eO7_BZMUa = IGNORE ; -C5eO7_BZMUb = IGNORE ; -C5eO7_C5DI = IGNORE ; -C5eO7_NPHa = IGNORE ; -C5eO7_PHEN = IGNORE ; -C5eO7_MALa = IGNORE ; -C5eO7_EPX = IGNORE ; -C5eO7_C3DI = IGNORE ; -C5eO7_MALb = IGNORE ; -C5eO7_C6a = IGNORE ; -C5eO7_NBZa = IGNORE ; -C5eO7_BZFU = IGNORE ; -C5eO7_C3a = IGNORE ; -C5eO7_CATE = IGNORE ; -C5eO7_C2a = IGNORE ; -C5eO7_C2b = IGNORE ; -C5eO7_NPHb = IGNORE ; -C5eO7_NNC = IGNORE ; -C5eO7_NCAT = IGNORE ; -C5eO7_NBZb = IGNORE ; -C5eO7_PBZ = IGNORE ; -C5eO7_MALc = IGNORE ; -C5eO7_NDN = IGNORE ; -C5eO7_DNP = IGNORE ; -C5eO7_C2c = IGNORE ; -C5eO7_C5a = IGNORE ; -C5eO7_C4a = IGNORE ; -C5O8_C5O8 = IGNORE ; -C5O8_C5eO9 = IGNORE ; -C5O8_BZBI = IGNORE ; -C5O8_BZMUa = IGNORE ; -C5O8_BZMUb = IGNORE ; -C5O8_C5DI = IGNORE ; -C5O8_NPHa = IGNORE ; -C5O8_PHEN = IGNORE ; -C5O8_MALa = IGNORE ; -C5O8_EPX = IGNORE ; -C5O8_C3DI = IGNORE ; -C5O8_MALb = IGNORE ; -C5O8_C6a = IGNORE ; -C5O8_NBZa = IGNORE ; -C5O8_BZFU = IGNORE ; -C5O8_C3a = IGNORE ; -C5O8_CATE = IGNORE ; -C5O8_C2a = IGNORE ; -C5O8_C2b = IGNORE ; -C5O8_NPHb = IGNORE ; -C5O8_NNC = IGNORE ; -C5O8_NCAT = IGNORE ; -C5O8_NBZb = IGNORE ; -C5O8_PBZ = IGNORE ; -C5O8_MALc = IGNORE ; -C5O8_NDN = IGNORE ; -C5O8_DNP = IGNORE ; -C5O8_C2c = IGNORE ; -C5O8_C5a = IGNORE ; -C5O8_C4a = IGNORE ; -C5eO9_C5eO9 = IGNORE ; -C5eO9_BZBI = IGNORE ; -C5eO9_BZMUa = IGNORE ; -C5eO9_BZMUb = IGNORE ; -C5eO9_C5DI = IGNORE ; -C5eO9_NPHa = IGNORE ; -C5eO9_PHEN = IGNORE ; -C5eO9_MALa = IGNORE ; -C5eO9_EPX = IGNORE ; -C5eO9_C3DI = IGNORE ; -C5eO9_MALb = IGNORE ; -C5eO9_C6a = IGNORE ; -C5eO9_NBZa = IGNORE ; -C5eO9_BZFU = IGNORE ; -C5eO9_C3a = IGNORE ; -C5eO9_CATE = IGNORE ; -C5eO9_C2a = IGNORE ; -C5eO9_C2b = IGNORE ; -C5eO9_NPHb = IGNORE ; -C5eO9_NNC = IGNORE ; -C5eO9_NCAT = IGNORE ; -C5eO9_NBZb = IGNORE ; -C5eO9_PBZ = IGNORE ; -C5eO9_MALc = IGNORE ; -C5eO9_NDN = IGNORE ; -C5eO9_DNP = IGNORE ; -C5eO9_C2c = IGNORE ; -C5eO9_C5a = IGNORE ; -C5eO9_C4a = IGNORE ; -BZBI_BZBI = IGNORE ; -BZBI_BZMUa = IGNORE ; -BZBI_BZMUb = IGNORE ; -BZBI_C5DI = IGNORE ; -BZBI_NPHa = IGNORE ; -BZBI_PHEN = IGNORE ; -BZBI_MALa = IGNORE ; -BZBI_EPX = IGNORE ; -BZBI_C3DI = IGNORE ; -BZBI_MALb = IGNORE ; -BZBI_C6a = IGNORE ; -BZBI_NBZa = IGNORE ; -BZBI_BZFU = IGNORE ; -BZBI_C3a = IGNORE ; -BZBI_CATE = IGNORE ; -BZBI_C2a = IGNORE ; -BZBI_C2b = IGNORE ; -BZBI_NPHb = IGNORE ; -BZBI_NNC = IGNORE ; -BZBI_NCAT = IGNORE ; -BZBI_NBZb = IGNORE ; -BZBI_PBZ = IGNORE ; -BZBI_MALc = IGNORE ; -BZBI_NDN = IGNORE ; -BZBI_DNP = IGNORE ; -BZBI_C2c = IGNORE ; -BZBI_C5a = IGNORE ; -BZBI_C4a = IGNORE ; -BZMUa_BZMUa = IGNORE ; -BZMUa_BZMUb = IGNORE ; -BZMUa_C5DI = IGNORE ; -BZMUa_NPHa = IGNORE ; -BZMUa_PHEN = IGNORE ; -BZMUa_MALa = IGNORE ; -BZMUa_EPX = IGNORE ; -BZMUa_C3DI = IGNORE ; -BZMUa_MALb = IGNORE ; -BZMUa_C6a = IGNORE ; -BZMUa_NBZa = IGNORE ; -BZMUa_BZFU = IGNORE ; -BZMUa_C3a = IGNORE ; -BZMUa_CATE = IGNORE ; -BZMUa_C2a = IGNORE ; -BZMUa_C2b = IGNORE ; -BZMUa_NPHb = IGNORE ; -BZMUa_NNC = IGNORE ; -BZMUa_NCAT = IGNORE ; -BZMUa_NBZb = IGNORE ; -BZMUa_PBZ = IGNORE ; -BZMUa_MALc = IGNORE ; -BZMUa_NDN = IGNORE ; -BZMUa_DNP = IGNORE ; -BZMUa_C2c = IGNORE ; -BZMUa_C5a = IGNORE ; -BZMUa_C4a = IGNORE ; -BZMUb_BZMUb = IGNORE ; -BZMUb_C5DI = IGNORE ; -BZMUb_NPHa = IGNORE ; -BZMUb_PHEN = IGNORE ; -BZMUb_MALa = IGNORE ; -BZMUb_EPX = IGNORE ; -BZMUb_C3DI = IGNORE ; -BZMUb_MALb = IGNORE ; -BZMUb_C6a = IGNORE ; -BZMUb_NBZa = IGNORE ; -BZMUb_BZFU = IGNORE ; -BZMUb_C3a = IGNORE ; -BZMUb_CATE = IGNORE ; -BZMUb_C2a = IGNORE ; -BZMUb_C2b = IGNORE ; -BZMUb_NPHb = IGNORE ; -BZMUb_NNC = IGNORE ; -BZMUb_NCAT = IGNORE ; -BZMUb_NBZb = IGNORE ; -BZMUb_PBZ = IGNORE ; -BZMUb_MALc = IGNORE ; -BZMUb_NDN = IGNORE ; -BZMUb_DNP = IGNORE ; -BZMUb_C2c = IGNORE ; -BZMUb_C5a = IGNORE ; -BZMUb_C4a = IGNORE ; -C5DI_C5DI = IGNORE ; -C5DI_NPHa = IGNORE ; -C5DI_PHEN = IGNORE ; -C5DI_MALa = IGNORE ; -C5DI_EPX = IGNORE ; -C5DI_C3DI = IGNORE ; -C5DI_MALb = IGNORE ; -C5DI_C6a = IGNORE ; -C5DI_NBZa = IGNORE ; -C5DI_BZFU = IGNORE ; -C5DI_C3a = IGNORE ; -C5DI_CATE = IGNORE ; -C5DI_C2a = IGNORE ; -C5DI_C2b = IGNORE ; -C5DI_NPHb = IGNORE ; -C5DI_NNC = IGNORE ; -C5DI_NCAT = IGNORE ; -C5DI_NBZb = IGNORE ; -C5DI_PBZ = IGNORE ; -C5DI_MALc = IGNORE ; -C5DI_NDN = IGNORE ; -C5DI_DNP = IGNORE ; -C5DI_C2c = IGNORE ; -C5DI_C5a = IGNORE ; -C5DI_C4a = IGNORE ; -NPHa_NPHa = IGNORE ; -NPHa_PHEN = IGNORE ; -NPHa_MALa = IGNORE ; -NPHa_EPX = IGNORE ; -NPHa_C3DI = IGNORE ; -NPHa_MALb = IGNORE ; -NPHa_C6a = IGNORE ; -NPHa_NBZa = IGNORE ; -NPHa_BZFU = IGNORE ; -NPHa_C3a = IGNORE ; -NPHa_CATE = IGNORE ; -NPHa_C2a = IGNORE ; -NPHa_C2b = IGNORE ; -NPHa_NPHb = IGNORE ; -NPHa_NNC = IGNORE ; -NPHa_NCAT = IGNORE ; -NPHa_NBZb = IGNORE ; -NPHa_PBZ = IGNORE ; -NPHa_MALc = IGNORE ; -NPHa_NDN = IGNORE ; -NPHa_DNP = IGNORE ; -NPHa_C2c = IGNORE ; -NPHa_C5a = IGNORE ; -NPHa_C4a = IGNORE ; -PHEN_PHEN = IGNORE ; -PHEN_MALa = IGNORE ; -PHEN_EPX = IGNORE ; -PHEN_C3DI = IGNORE ; -PHEN_MALb = IGNORE ; -PHEN_C6a = IGNORE ; -PHEN_NBZa = IGNORE ; -PHEN_BZFU = IGNORE ; -PHEN_C3a = IGNORE ; -PHEN_CATE = IGNORE ; -PHEN_C2a = IGNORE ; -PHEN_C2b = IGNORE ; -PHEN_NPHb = IGNORE ; -PHEN_NNC = IGNORE ; -PHEN_NCAT = IGNORE ; -PHEN_NBZb = IGNORE ; -PHEN_PBZ = IGNORE ; -PHEN_MALc = IGNORE ; -PHEN_NDN = IGNORE ; -PHEN_DNP = IGNORE ; -PHEN_C2c = IGNORE ; -PHEN_C5a = IGNORE ; -PHEN_C4a = IGNORE ; -MALa_MALa = IGNORE ; -MALa_EPX = IGNORE ; -MALa_C3DI = IGNORE ; -MALa_MALb = IGNORE ; -MALa_C6a = IGNORE ; -MALa_NBZa = IGNORE ; -MALa_BZFU = IGNORE ; -MALa_C3a = IGNORE ; -MALa_CATE = IGNORE ; -MALa_C2a = IGNORE ; -MALa_C2b = IGNORE ; -MALa_NPHb = IGNORE ; -MALa_NNC = IGNORE ; -MALa_NCAT = IGNORE ; -MALa_NBZb = IGNORE ; -MALa_PBZ = IGNORE ; -MALa_MALc = IGNORE ; -MALa_NDN = IGNORE ; -MALa_DNP = IGNORE ; -MALa_C2c = IGNORE ; -MALa_C5a = IGNORE ; -MALa_C4a = IGNORE ; -EPX_EPX = IGNORE ; -EPX_C3DI = IGNORE ; -EPX_MALb = IGNORE ; -EPX_C6a = IGNORE ; -EPX_NBZa = IGNORE ; -EPX_BZFU = IGNORE ; -EPX_C3a = IGNORE ; -EPX_CATE = IGNORE ; -EPX_C2a = IGNORE ; -EPX_C2b = IGNORE ; -EPX_NPHb = IGNORE ; -EPX_NNC = IGNORE ; -EPX_NCAT = IGNORE ; -EPX_NBZb = IGNORE ; -EPX_PBZ = IGNORE ; -EPX_MALc = IGNORE ; -EPX_NDN = IGNORE ; -EPX_DNP = IGNORE ; -EPX_C2c = IGNORE ; -EPX_C5a = IGNORE ; -EPX_C4a = IGNORE ; -C3DI_C3DI = IGNORE ; -C3DI_MALb = IGNORE ; -C3DI_C6a = IGNORE ; -C3DI_NBZa = IGNORE ; -C3DI_BZFU = IGNORE ; -C3DI_C3a = IGNORE ; -C3DI_CATE = IGNORE ; -C3DI_C2a = IGNORE ; -C3DI_C2b = IGNORE ; -C3DI_NPHb = IGNORE ; -C3DI_NNC = IGNORE ; -C3DI_NCAT = IGNORE ; -C3DI_NBZb = IGNORE ; -C3DI_PBZ = IGNORE ; -C3DI_MALc = IGNORE ; -C3DI_NDN = IGNORE ; -C3DI_DNP = IGNORE ; -C3DI_C2c = IGNORE ; -C3DI_C5a = IGNORE ; -C3DI_C4a = IGNORE ; -MALb_MALb = IGNORE ; -MALb_C6a = IGNORE ; -MALb_NBZa = IGNORE ; -MALb_BZFU = IGNORE ; -MALb_C3a = IGNORE ; -MALb_CATE = IGNORE ; -MALb_C2a = IGNORE ; -MALb_C2b = IGNORE ; -MALb_NPHb = IGNORE ; -MALb_NNC = IGNORE ; -MALb_NCAT = IGNORE ; -MALb_NBZb = IGNORE ; -MALb_PBZ = IGNORE ; -MALb_MALc = IGNORE ; -MALb_NDN = IGNORE ; -MALb_DNP = IGNORE ; -MALb_C2c = IGNORE ; -MALb_C5a = IGNORE ; -MALb_C4a = IGNORE ; -C6a_C6a = IGNORE ; -C6a_NBZa = IGNORE ; -C6a_BZFU = IGNORE ; -C6a_C3a = IGNORE ; -C6a_CATE = IGNORE ; -C6a_C2a = IGNORE ; -C6a_C2b = IGNORE ; -C6a_NPHb = IGNORE ; -C6a_NNC = IGNORE ; -C6a_NCAT = IGNORE ; -C6a_NBZb = IGNORE ; -C6a_PBZ = IGNORE ; -C6a_MALc = IGNORE ; -C6a_NDN = IGNORE ; -C6a_DNP = IGNORE ; -C6a_C2c = IGNORE ; -C6a_C5a = IGNORE ; -C6a_C4a = IGNORE ; -NBZa_NBZa = IGNORE ; -NBZa_BZFU = IGNORE ; -NBZa_C3a = IGNORE ; -NBZa_CATE = IGNORE ; -NBZa_C2a = IGNORE ; -NBZa_C2b = IGNORE ; -NBZa_NPHb = IGNORE ; -NBZa_NNC = IGNORE ; -NBZa_NCAT = IGNORE ; -NBZa_NBZb = IGNORE ; -NBZa_PBZ = IGNORE ; -NBZa_MALc = IGNORE ; -NBZa_NDN = IGNORE ; -NBZa_DNP = IGNORE ; -NBZa_C2c = IGNORE ; -NBZa_C5a = IGNORE ; -NBZa_C4a = IGNORE ; -BZFU_BZFU = IGNORE ; -BZFU_C3a = IGNORE ; -BZFU_CATE = IGNORE ; -BZFU_C2a = IGNORE ; -BZFU_C2b = IGNORE ; -BZFU_NPHb = IGNORE ; -BZFU_NNC = IGNORE ; -BZFU_NCAT = IGNORE ; -BZFU_NBZb = IGNORE ; -BZFU_PBZ = IGNORE ; -BZFU_MALc = IGNORE ; -BZFU_NDN = IGNORE ; -BZFU_DNP = IGNORE ; -BZFU_C2c = IGNORE ; -BZFU_C5a = IGNORE ; -BZFU_C4a = IGNORE ; -C3a_C3a = IGNORE ; -C3a_CATE = IGNORE ; -C3a_C2a = IGNORE ; -C3a_C2b = IGNORE ; -C3a_NPHb = IGNORE ; -C3a_NNC = IGNORE ; -C3a_NCAT = IGNORE ; -C3a_NBZb = IGNORE ; -C3a_PBZ = IGNORE ; -C3a_MALc = IGNORE ; -C3a_NDN = IGNORE ; -C3a_DNP = IGNORE ; -C3a_C2c = IGNORE ; -C3a_C5a = IGNORE ; -C3a_C4a = IGNORE ; -CATE_CATE = IGNORE ; -CATE_C2a = IGNORE ; -CATE_C2b = IGNORE ; -CATE_NPHb = IGNORE ; -CATE_NNC = IGNORE ; -CATE_NCAT = IGNORE ; -CATE_NBZb = IGNORE ; -CATE_PBZ = IGNORE ; -CATE_MALc = IGNORE ; -CATE_NDN = IGNORE ; -CATE_DNP = IGNORE ; -CATE_C2c = IGNORE ; -CATE_C5a = IGNORE ; -CATE_C4a = IGNORE ; -C2a_C2a = IGNORE ; -C2a_C2b = IGNORE ; -C2a_NPHb = IGNORE ; -C2a_NNC = IGNORE ; -C2a_NCAT = IGNORE ; -C2a_NBZb = IGNORE ; -C2a_PBZ = IGNORE ; -C2a_MALc = IGNORE ; -C2a_NDN = IGNORE ; -C2a_DNP = IGNORE ; -C2a_C2c = IGNORE ; -C2a_C5a = IGNORE ; -C2a_C4a = IGNORE ; -C2b_C2b = IGNORE ; -C2b_NPHb = IGNORE ; -C2b_NNC = IGNORE ; -C2b_NCAT = IGNORE ; -C2b_NBZb = IGNORE ; -C2b_PBZ = IGNORE ; -C2b_MALc = IGNORE ; -C2b_NDN = IGNORE ; -C2b_DNP = IGNORE ; -C2b_C2c = IGNORE ; -C2b_C5a = IGNORE ; -C2b_C4a = IGNORE ; -NPHb_NPHb = IGNORE ; -NPHb_NNC = IGNORE ; -NPHb_NCAT = IGNORE ; -NPHb_NBZb = IGNORE ; -NPHb_PBZ = IGNORE ; -NPHb_MALc = IGNORE ; -NPHb_NDN = IGNORE ; -NPHb_DNP = IGNORE ; -NPHb_C2c = IGNORE ; -NPHb_C5a = IGNORE ; -NPHb_C4a = IGNORE ; -NNC_NNC = IGNORE ; -NNC_NCAT = IGNORE ; -NNC_NBZb = IGNORE ; -NNC_PBZ = IGNORE ; -NNC_MALc = IGNORE ; -NNC_NDN = IGNORE ; -NNC_DNP = IGNORE ; -NNC_C2c = IGNORE ; -NNC_C5a = IGNORE ; -NNC_C4a = IGNORE ; -NCAT_NCAT = IGNORE ; -NCAT_NBZb = IGNORE ; -NCAT_PBZ = IGNORE ; -NCAT_MALc = IGNORE ; -NCAT_NDN = IGNORE ; -NCAT_DNP = IGNORE ; -NCAT_C2c = IGNORE ; -NCAT_C5a = IGNORE ; -NCAT_C4a = IGNORE ; -NBZb_NBZb = IGNORE ; -NBZb_PBZ = IGNORE ; -NBZb_MALc = IGNORE ; -NBZb_NDN = IGNORE ; -NBZb_DNP = IGNORE ; -NBZb_C2c = IGNORE ; -NBZb_C5a = IGNORE ; -NBZb_C4a = IGNORE ; -PBZ_PBZ = IGNORE ; -PBZ_MALc = IGNORE ; -PBZ_NDN = IGNORE ; -PBZ_DNP = IGNORE ; -PBZ_C2c = IGNORE ; -PBZ_C5a = IGNORE ; -PBZ_C4a = IGNORE ; -MALc_MALc = IGNORE ; -MALc_NDN = IGNORE ; -MALc_DNP = IGNORE ; -MALc_C2c = IGNORE ; -MALc_C5a = IGNORE ; -MALc_C4a = IGNORE ; -NDN_NDN = IGNORE ; -NDN_DNP = IGNORE ; -NDN_C2c = IGNORE ; -NDN_C5a = IGNORE ; -NDN_C4a = IGNORE ; -DNP_DNP = IGNORE ; -DNP_C2c = IGNORE ; -DNP_C5a = IGNORE ; -DNP_C4a = IGNORE ; -C2c_C2c = IGNORE ; -C2c_C5a = IGNORE ; -C2c_C4a = IGNORE ; -C5a_C5a = IGNORE ; -C5a_C4a = IGNORE ; -C4a_C4a = IGNORE ; -BZo_RCO_O5_O = IGNORE ; -BZo_RCO_O7_O = IGNORE ; -BZo_RCO_O9_O = IGNORE ; -BZo_RCO_O4_O = IGNORE ; -BZo_RCO_O6_O = IGNORE ; -BZo_RCO_O8_O = IGNORE ; -BZouni_O6_O = IGNORE ; -BZouni_O8_O = IGNORE ; -BZouni_O10_O = IGNORE ; -BZeouni_O5_O = IGNORE ; -BZeouni_O7_O = IGNORE ; -BZeouni_O9_O = IGNORE ; -C5euni_O5_O = IGNORE ; -C5uni_O6_O = IGNORE ; -C5euni_O7_O = IGNORE ; -C5uni_O8_O = IGNORE ; -C5euni_O9_O = IGNORE ; - - - - -BZo2_RO_O6 = IGNORE ; -BZo2_RO_O8 = IGNORE ; -BZo2_RO_O10 = IGNORE ; -BZeo2_RO_O5 = IGNORE ; -BZeo2_RO_O7 = IGNORE ; -BZeo2_RO_O9 = IGNORE ; -C5_RO_O5 = IGNORE ; -C5_RO_O6 = IGNORE ; -C5_RO_O7 = IGNORE ; -C5_RO_O8 = IGNORE ; -C5_RO_O9 = IGNORE ; - - - -# PRAM (Peroxy Radical Autoxidation Mechanism) in Kinetic Pre Processor (KPP) format. -# This file include the complete PRAM version used by Roldin et al., (NCOMMS 2019), 208 species and 1773 reactions. -# Combine all PRAM reactions and species with a suitable Master Chemical Mechanism (MCM) KPP file. -# The MCM KPP file should include the MCM chemistry for at least one of the following monoterpenes: -# APINENE, BPINENE, LIMONENE -# The MCM KPP chemistry file can be extracted from the MCM homepage (http:#mcm.leeds.ac.uk/MCM/) -# Pontus Roldin (pontus.roldin@nuclear.lu.se), 2019-08-20 - -# PRAM species list: - -# RO2 (MT+O3) -C10H15O2O2 = IGNORE ; -C10H15O3O2 = IGNORE ; -C10H15O4O2 = IGNORE ; -C10H15O5O2 = IGNORE ; -C10H15O6O2 = IGNORE ; -C10H15O7O2 = IGNORE ; -C10H15O8O2 = IGNORE ; -C10H15O9O2 = IGNORE ; -C10H15O10O2 = IGNORE ; -C10H15O11O2 = IGNORE ; -C10H15O12O2 = IGNORE ; - -# RO (MT+O3) -C10H15O2O = IGNORE ; -C10H15O3O = IGNORE ; -C10H15O4O = IGNORE ; -C10H15O5O = IGNORE ; -C10H15O6O = IGNORE ; -C10H15O7O = IGNORE ; -C10H15O8O = IGNORE ; -C10H15O9O = IGNORE ; -C10H15O10O = IGNORE ; -C10H15O11O = IGNORE ; -C10H15O12O = IGNORE ; - -# RCOOH or ROOH (MT+O3) -C10H16O3 = IGNORE ; -C10H16O4iso1 = IGNORE ; -C10H16O5iso1 = IGNORE ; -C10H16O6iso1 = IGNORE ; -C10H16O7iso1 = IGNORE ; -C10H16O8iso1 = IGNORE ; -C10H16O9iso1 = IGNORE ; -C10H16O10 = IGNORE ; -C10H16O11 = IGNORE ; -C10H16O12 = IGNORE ; -C10H16O13 = IGNORE ; -C10H16O14 = IGNORE ; - -# RCHO (MT+O3) -C10H14O3 = IGNORE ; -C10H14O4 = IGNORE ; -C10H14O5 = IGNORE ; -C10H14O6 = IGNORE ; -C10H14O7 = IGNORE ; -C10H14O8 = IGNORE ; -C10H14O9 = IGNORE ; -C10H14O10 = IGNORE ; -C10H14O11 = IGNORE ; -C10H14O12 = IGNORE ; -C10H14O13 = IGNORE ; - -# RONO2 (MT+O3) -C10H15O2NO3 = IGNORE ; -C10H15O3NO3 = IGNORE ; -C10H15O4NO3 = IGNORE ; -C10H15O5NO3 = IGNORE ; -C10H15O6NO3 = IGNORE ; -C10H15O7NO3 = IGNORE ; -C10H15O8NO3 = IGNORE ; -C10H15O9NO3 = IGNORE ; -C10H15O10NO3 = IGNORE ; -C10H15O11NO3 = IGNORE ; -C10H15O12NO3 = IGNORE ; - -# ROOR (MT+O3) -C20H30O5 = IGNORE ; -C20H30O6 = IGNORE ; -C20H30O7 = IGNORE ; -C20H30O8 = IGNORE ; -C20H30O9 = IGNORE ; -C20H30O10 = IGNORE ; -C20H30O11 = IGNORE ; -C20H30O12 = IGNORE ; -C20H30O13 = IGNORE ; -C20H30O14 = IGNORE ; -C20H30O15 = IGNORE ; -C20H30O16 = IGNORE ; -C20H30O17 = IGNORE ; -C20H31O4NO3 = IGNORE ; -C20H31O5NO3 = IGNORE ; -C20H31O6NO3 = IGNORE ; -C20H31O7NO3 = IGNORE ; -C20H31O8NO3 = IGNORE ; -C20H31O9NO3 = IGNORE ; -C20H31O10NO3 = IGNORE ; -C20H31O11NO3 = IGNORE ; -C20H31O12NO3 = IGNORE ; -C20H31O13NO3 = IGNORE ; -C20H31O14NO3 = IGNORE ; -C20H31O15NO3 = IGNORE ; -C19H28O5 = IGNORE ; -C19H28O6 = IGNORE ; -C19H28O7 = IGNORE ; -C19H28O8 = IGNORE ; -C19H28O9 = IGNORE ; -C19H28O10 = IGNORE ; -C19H28O11 = IGNORE ; -C19H28O12 = IGNORE ; -C19H28O13 = IGNORE ; -C19H28O14 = IGNORE ; -C19H28O15 = IGNORE ; -C19H28O16 = IGNORE ; -C19H28O17 = IGNORE ; -C19H28O18 = IGNORE ; -C19H29O5NO3 = IGNORE ; -C19H29O6NO3 = IGNORE ; -C19H29O7NO3 = IGNORE ; -C19H29O8NO3 = IGNORE ; -C19H29O9NO3 = IGNORE ; -C19H29O10NO3 = IGNORE ; -C19H29O11NO3 = IGNORE ; -C19H29O12NO3 = IGNORE ; -C19H29O13NO3 = IGNORE ; -C19H29O14NO3 = IGNORE ; -C19H29O15NO3 = IGNORE ; -C18H26O4 = IGNORE ; -C18H26O5 = IGNORE ; -C18H26O6 = IGNORE ; -C18H26O7 = IGNORE ; -C18H26O8 = IGNORE ; -C18H26O9 = IGNORE ; -C18H26O10 = IGNORE ; -C18H26O11 = IGNORE ; -C18H26O12 = IGNORE ; -C18H26O13 = IGNORE ; -C18H26O14 = IGNORE ; -C18H26O15 = IGNORE ; -C18H26O16 = IGNORE ; -C18H26O17 = IGNORE ; -C18H26O18 = IGNORE ; -C18H27O6NO3 = IGNORE ; -C18H27O7NO3 = IGNORE ; -C18H27O8NO3 = IGNORE ; -C18H27O9NO3 = IGNORE ; -C18H27O10NO3 = IGNORE ; -C18H27O11NO3 = IGNORE ; -C18H27O12NO3 = IGNORE ; -C18H27O13NO3 = IGNORE ; -C18H27O14NO3 = IGNORE ; -C18H27O15NO3 = IGNORE ; -C18H27O16NO3 = IGNORE ; - -# RO2 (MT+OH) -C10H17O3O2 = IGNORE ; -C10H17O4O2 = IGNORE ; -C10H17O5O2 = IGNORE ; -C10H17O6O2 = IGNORE ; -C10H17O7O2 = IGNORE ; -C10H17O8O2 = IGNORE ; - -# RO (MT+OH) -C10H17O3O = IGNORE ; -C10H17O4O = IGNORE ; -C10H17O5O = IGNORE ; -C10H17O6O = IGNORE ; -C10H17O7O = IGNORE ; - -# RCOOH or ROOH (MT+OH) -C10H18O4 = IGNORE ; -C10H18O5 = IGNORE ; -C10H18O6 = IGNORE ; -C10H18O7 = IGNORE ; -C10H18O8 = IGNORE ; -C10H18O9 = IGNORE ; -C10H18O10 = IGNORE ; - -# RCHO (MT+OH) -C10H16O4iso2 = IGNORE ; -C10H16O5iso2 = IGNORE ; -C10H16O6iso2 = IGNORE ; -C10H16O7iso2 = IGNORE ; -C10H16O8iso2 = IGNORE ; -C10H16O9iso2 = IGNORE ; - -# RONO2 (MT+OH) -C10H17O3NO3 = IGNORE ; -C10H17O4NO3 = IGNORE ; -C10H17O5NO3 = IGNORE ; -C10H17O6NO3 = IGNORE ; -C10H17O7NO3 = IGNORE ; -C10H17O8NO3 = IGNORE ; - -# ROOR (MT+OH) -C20H34O6 = IGNORE ; -C20H34O7 = IGNORE ; -C20H34O8 = IGNORE ; -C20H34O9 = IGNORE ; -C20H34O10 = IGNORE ; -C20H34O11 = IGNORE ; -C20H34O12 = IGNORE ; -C20H34O13 = IGNORE ; -C20H35O5NO3 = IGNORE ; -C20H35O6NO3 = IGNORE ; -C20H35O7NO3 = IGNORE ; -C20H35O8NO3 = IGNORE ; -C20H35O9NO3 = IGNORE ; -C20H35O10NO3 = IGNORE ; -C20H35O11NO3 = IGNORE ; -C19H32O6 = IGNORE ; -C19H32O7 = IGNORE ; -C19H32O8 = IGNORE ; -C19H32O9 = IGNORE ; -C19H32O10 = IGNORE ; -C19H32O11 = IGNORE ; -C19H32O12 = IGNORE ; -C19H32O13 = IGNORE ; -C19H32O14 = IGNORE ; -C19H33O6NO3 = IGNORE ; -C19H33O7NO3 = IGNORE ; -C19H33O8NO3 = IGNORE ; -C19H33O9NO3 = IGNORE ; -C19H33O10NO3 = IGNORE ; -C19H33O11NO3 = IGNORE ; -C18H30O5 = IGNORE ; -C18H30O6 = IGNORE ; -C18H30O7 = IGNORE ; -C18H30O8 = IGNORE ; -C18H30O9 = IGNORE ; -C18H30O10 = IGNORE ; -C18H30O11 = IGNORE ; -C18H30O12 = IGNORE ; -C18H30O13 = IGNORE ; -C18H30O14 = IGNORE ; -C18H31O7NO3 = IGNORE ; -C18H31O8NO3 = IGNORE ; -C18H31O9NO3 = IGNORE ; -C18H31O10NO3 = IGNORE ; -C18H31O11NO3 = IGNORE ; -C18H31O12NO3 = IGNORE ; - -# List of all 94 MCM RO_2 with 8-10 C atoms formed from monoterpenes (APINENE, BPINENE, LIMONENE) -APINAO2 = IGNORE ; -APINBO2 = IGNORE ; -APINCO2 = IGNORE ; -C107O2 = IGNORE ; -C109O2 = IGNORE ; -C106O2 = IGNORE ; -C920CO3 = IGNORE ; -C108O2 = IGNORE ; -PINALO2 = IGNORE ; -C96CO3 = IGNORE ; -C923CO3 = IGNORE ; -LIMAO2 = IGNORE ; -LIMALBO2 = IGNORE ; -LIMCO2 = IGNORE ; -LIMALO2 = IGNORE ; -LIMBO2 = IGNORE ; -LIMALAO2 = IGNORE ; -NAPINAO2 = IGNORE ; -NAPINBO2 = IGNORE ; -BPINAO2 = IGNORE ; -BPINBO2 = IGNORE ; -BPINCO2 = IGNORE ; -C918CO3 = IGNORE ; -NC102O2 = IGNORE ; -NC101O2 = IGNORE ; -NLIMO2 = IGNORE ; -NLIMALO2 = IGNORE ; -NC91CO3 = IGNORE ; -NBPINAO2 = IGNORE ; -NBPINBO2 = IGNORE ; - -C96O2 = IGNORE ; -C89CO3 = IGNORE ; -C920O2 = IGNORE ; -C97O2 = IGNORE ; -C85CO3 = IGNORE ; -C811CO3 = IGNORE ; -C921O2 = IGNORE ; -C98O2 = IGNORE ; -C922O2 = IGNORE ; -C923O2 = IGNORE ; -C924O2 = IGNORE ; -C816CO3 = IGNORE ; -NORLIMO2 = IGNORE ; -LMKAO2 = IGNORE ; -LMKBO2 = IGNORE ; -C926O2 = IGNORE ; -C817CO3 = IGNORE ; -LMLKAO2 = IGNORE ; -LMLKBO2 = IGNORE ; -C823CO3 = IGNORE ; -C925O2 = IGNORE ; -NOPINAO2 = IGNORE ; -NOPINBO2 = IGNORE ; -NOPINCO2 = IGNORE ; -NOPINDO2 = IGNORE ; -C918O2 = IGNORE ; -C9DCO2 = IGNORE ; -C915O2 = IGNORE ; -C917O2 = IGNORE ; -C919O2 = IGNORE ; -C914O2 = IGNORE ; -C916O2 = IGNORE ; -C88CO3 = IGNORE ; -C87CO3 = IGNORE ; -C822CO3 = IGNORE ; -NLMKAO2 = IGNORE ; - -C85O2 = IGNORE ; -C89O2 = IGNORE ; -C86O2 = IGNORE ; -C811O2 = IGNORE ; -C810O2 = IGNORE ; -C812O2 = IGNORE ; -C813O2 = IGNORE ; -C729CO3 = IGNORE ; -C816O2 = IGNORE ; -C817O2 = IGNORE ; -C826O2 = IGNORE ; -C822O2 = IGNORE ; -C818O2 = IGNORE ; -C823O2 = IGNORE ; -C819O2 = IGNORE ; -C727CO3 = IGNORE ; -C731CO3 = IGNORE ; -C824O2 = IGNORE ; -C820O2 = IGNORE ; -C825O2 = IGNORE ; -C821O2 = IGNORE ; -C732CO3 = IGNORE ; -C8BCO2 = IGNORE ; -C88O2 = IGNORE ; -C718CO3 = IGNORE ; -C87O2 = IGNORE ; -C721CO3 = IGNORE ; -NC826O2 = IGNORE ; - -# MCM CI formed from MT + O3 -APINOOA = IGNORE ; -APINOOB = IGNORE ; -LIMOOA = IGNORE ; - -# Monoterpenes (MT) -APINENE = IGNORE ; -BPINENE = IGNORE ; -LIMONENE = IGNORE ; -CARENE = IGNORE ; - -# Oxidation agents: -O3 = IGNORE ; -NO3 = IGNORE ; - -# Other species involved in the PRAM & MCM chemistry -C717O2 = IGNORE ; -CH3COCH3 = IGNORE ; -C107O = IGNORE ; -C107OH = IGNORE ; - - -DUMMY = IGNORE ; -MALANHY = IGNORE ; -C4PAN6 = IGNORE ; -NC72O = IGNORE ; -HCC7CO = IGNORE ; -CO235C6CO3 = IGNORE ; -CO235C6OOH = IGNORE ; -BZEMUCO = IGNORE ; -CO14O3CO2H = IGNORE ; -NDNPHENO = IGNORE ; -CHOC3COO = IGNORE ; -C721PAN = IGNORE ; -NC101O = IGNORE ; -C96O = IGNORE ; -C108OH = IGNORE ; -H1CO23CHO = IGNORE ; -HONO = IGNORE ; -C5DIALOH = IGNORE ; -C89O = IGNORE ; -HYPERACET = IGNORE ; -NBZFUOOH = IGNORE ; -CHOC3COPAN = IGNORE ; -PINALOOH = IGNORE ; -APINBOOH = IGNORE ; -C108O = IGNORE ; -C312COCO3 = IGNORE ; -HCOCH2CHO = IGNORE ; -H2O2 = IGNORE ; -NCATECHOL = IGNORE ; -C614NO3 = IGNORE ; -NBZQO = IGNORE ; -EPXDLCO2H = IGNORE ; -BZFUONOOA = IGNORE ; -C810OOH = IGNORE ; -MALDIAL = IGNORE ; -C10PAN2 = IGNORE ; -CO2H3CO3H = IGNORE ; -ALCOCH2OOH = IGNORE ; -PINALO = IGNORE ; -BENZENE = IGNORE ; -C3DIALO = IGNORE ; -BIACETOOH = IGNORE ; -CO2C4DIAL = IGNORE ; -C920OOH = IGNORE ; -C85CO3H = IGNORE ; -PINAL = IGNORE ; -APINCOOH = IGNORE ; -C922OOH = IGNORE ; -C716O = IGNORE ; -C811OH = IGNORE ; -O1D = IGNORE ; -C89CO3H = IGNORE ; -C106O = IGNORE ; -HCOCH2CO2H = IGNORE ; -NAPINAO = IGNORE ; -PHAN = IGNORE ; -C514OH = IGNORE ; -C813O = IGNORE ; -NC72OOH = IGNORE ; -NNCATECOOH = IGNORE ; -C811OOH = IGNORE ; -EPXDLPAN = IGNORE ; -C44O = IGNORE ; -H3C25CCO2H = IGNORE ; -C514O2 = IGNORE ; -H3C25C6OOH = IGNORE ; -C812OH = IGNORE ; -C109OH = IGNORE ; -NC101CO = IGNORE ; -C44O2 = IGNORE ; -C721O2 = IGNORE ; -SA = IGNORE ; -HOCH2CHO = IGNORE ; -NORPINAL = IGNORE ; -CO235C6O = IGNORE ; -C921O = IGNORE ; -SO3 = IGNORE ; -H3C2C4CO2H = IGNORE ; -H3C25C6PAN = IGNORE ; -C98OH = IGNORE ; -C716O2 = IGNORE ; -C96OH = IGNORE ; -H3C25C6OH = IGNORE ; -H3C25C6CO3 = IGNORE ; -H3C25C6O2 = IGNORE ; -C4CO2DBPAN = IGNORE ; -C716OH = IGNORE ; -C6H5OOH = IGNORE ; -HNO3 = IGNORE ; -CH3O2NO2 = IGNORE ; -H1C23C4PAN = IGNORE ; -C32OH13CO = IGNORE ; -C511OOH = IGNORE ; -CH3CO3H = IGNORE ; -PBZQOH = IGNORE ; -C811CO3H = IGNORE ; -BZEMUCNO3 = IGNORE ; -APINBOH = IGNORE ; -APINBOO = IGNORE ; -H1C23C4O2 = IGNORE ; -BZFUO = IGNORE ; -C5PAN9 = IGNORE ; -HCOCH2CO3 = IGNORE ; -C89PAN = IGNORE ; -C614OH = IGNORE ; -CH4 = IGNORE ; -C511O = IGNORE ; -C235C6CO3H = IGNORE ; -CO23C4CHO = IGNORE ; -C614O2 = IGNORE ; -BZBIPERNO3 = IGNORE ; -PINALNO3 = IGNORE ; -APINBNO3 = IGNORE ; -C5DIALOOH = IGNORE ; -NC102OOH = IGNORE ; -C312COCO3H = IGNORE ; -HCOCO2H = IGNORE ; -BZFUONE = IGNORE ; -HCHO = IGNORE ; -HMVKAO2 = IGNORE ; -C86OOH = IGNORE ; -C3DIALOOH = IGNORE ; -APINANO3 = IGNORE ; -C514OOH = IGNORE ; -MALDALCO3H = IGNORE ; -CATECHOL = IGNORE ; -NPHENOH = IGNORE ; -C516OOH = IGNORE ; -C920PAN = IGNORE ; -C811PAN = IGNORE ; -C810NO3 = IGNORE ; -C922O = IGNORE ; -GLYOX = IGNORE ; -CHOC3COCO3 = IGNORE ; -C719NO3 = IGNORE ; -APINAO = IGNORE ; -CH3O = IGNORE ; -CO23C4CO3H = IGNORE ; -C921OOH = IGNORE ; -H1C23C4CHO = IGNORE ; -NC71CO = IGNORE ; -HC23C4CO3H = IGNORE ; -C717NO3 = IGNORE ; -CH3OOH = IGNORE ; -APINCNO3 = IGNORE ; -C97O = IGNORE ; -C106OOH = IGNORE ; -HCOCO = IGNORE ; -BZEMUCCO2H = IGNORE ; -H3C25CCO3H = IGNORE ; -MALDIALO = IGNORE ; -C719O2 = IGNORE ; -C97OH = IGNORE ; -HOCH2CO2H = IGNORE ; -APINBCO = IGNORE ; -PHENOH = IGNORE ; -C98OOH = IGNORE ; -C720O = IGNORE ; -PHENOL = IGNORE ; -CO23C4CO3 = IGNORE ; -NC102O = IGNORE ; -CO2H3CHO = IGNORE ; -CATECOOA = IGNORE ; -C621OOH = IGNORE ; -MGLYOX = IGNORE ; -C719OH = IGNORE ;C96OOH = IGNORE ; -C717OH = IGNORE ; - -NPHENOOH = IGNORE ; -C6H5O = IGNORE ; -NPHEN1OOH = IGNORE ; -CHOC3COOOH = IGNORE ; -C811NO3 = IGNORE ; -APINBO = IGNORE ; -APINCOH = IGNORE ; -C810O = IGNORE ; -C6CO4DB = IGNORE ; -MALANHY2OH = IGNORE ; -BZBIPEROOH = IGNORE ; -PINALOH = IGNORE ; -H3C25C6O = IGNORE ; -C621O = IGNORE ; -HMVKAOOH = IGNORE ; -HOHOC4DIAL = IGNORE ; -C109OOH = IGNORE ; -BZFUOH = IGNORE ; -C719O = IGNORE ; -C107OOH = IGNORE ; -CO235C6CHO = IGNORE ; -NPHENO = IGNORE ; -C3PAN2 = IGNORE ; -ACETOL = IGNORE ; -CH3CO3 = IGNORE ; -N2O5 = IGNORE ; -C813NO3 = IGNORE ; -C514O = IGNORE ; -C97OOH = IGNORE ; -NAPINBO = IGNORE ; -BZEMUCOH = IGNORE ; -PBZQOOH = IGNORE ; -CH3COCH2O2 = IGNORE ; -C716OOH = IGNORE ; -CH3NO3 = IGNORE ; -C106NO3 = IGNORE ; -C5DIALCO = IGNORE ; -HMVKANO3 = IGNORE ; -PHENOOH = IGNORE ; -C109O = IGNORE ; -PAN = IGNORE ; -HCOCO3H = IGNORE ; -C33CO = IGNORE ; -NDNPHENOOH = IGNORE ; -BZFUOOH = IGNORE ; -C614O = IGNORE ; -HSO3 = IGNORE ; -HOCOC4DIAL = IGNORE ; -BZEMUCPAN = IGNORE ; -MALDIALOOH = IGNORE ; -NAPINBOOH = IGNORE ; -MALDIALCO2 = IGNORE ; -GLYOO = IGNORE ; -C514NO3 = IGNORE ; -BZFUONOO = IGNORE ; -C717OOH = IGNORE ; -APINAOOH = IGNORE ; -C96NO3 = IGNORE ; -C920CO3H = IGNORE ; -HOPINONIC = IGNORE ; -PBZQO = IGNORE ; -PBZQCO = IGNORE ; -C86O = IGNORE ; -BZEPOXMUC = IGNORE ; -C98O = IGNORE ; -BZFUCO = IGNORE ; -PINIC = IGNORE ; -C719OOH = IGNORE ; -CO235C5CHO = IGNORE ; -PHENO = IGNORE ; -C44OOH = IGNORE ; -NC101OOH = IGNORE ; -CO2H3CO3 = IGNORE ; -CO235C6O2 = IGNORE ; -HCOCH2O = IGNORE ; -CATEC1O = IGNORE ; -BZEMUCCO = IGNORE ; -C813OOH = IGNORE ; -NBZFUO = IGNORE ; -NC71O2 = IGNORE ; -C89NO3 = IGNORE ; -C720OH = IGNORE ; -C98NO3 = IGNORE ; -CO = IGNORE ; -CL = IGNORE ; -CHOC3COO2 = IGNORE ; -C720O2 = IGNORE ; -NC72O2 = IGNORE ; -NAPINAOOH = IGNORE ; -C516O = IGNORE ; -MALDALCO2H = IGNORE ; -C722O2 = IGNORE ; -MALNHYOHCO = IGNORE ; -BZBIPERO = IGNORE ; -EPXC4DIAL = IGNORE ; -MALANHYOOH = IGNORE ; -PINONIC = IGNORE ; -NC71OOH = IGNORE ; -CO14O3CHO = IGNORE ; -HCOCH2OOH = IGNORE ; -C85OOH = IGNORE ; -C7PAN3 = IGNORE ; -CATEC1OOH = IGNORE ; -C720OOH = IGNORE ; -NC71O = IGNORE ; -NBZFUONE = IGNORE ; -C109CO = IGNORE ; -H1C23C4CO3 = IGNORE ; -HO12CO3C4 = IGNORE ; -C812OOH = IGNORE ; -BZEMUCCO3H = IGNORE ; -HO2NO2 = IGNORE ; -SO2 = IGNORE ; -MALANHYO = IGNORE ; -DNPHEN = IGNORE ; -HOCH2CO3H = IGNORE ; -C721O = IGNORE ; -C810OH = IGNORE ; -H1C23C4OOH = IGNORE ; -HCOCOHCO3H = IGNORE ; -C5COOHCO3H = IGNORE ; -NCATECO = IGNORE ; -H3C2C4CO3 = IGNORE ; -CH3OH = IGNORE ; -BIACETO2 = IGNORE ; -NC4DCO2H = IGNORE ; -C722OOH = IGNORE ; -CH3COCH2O = IGNORE ; -C721OOH = IGNORE ; -C722O = IGNORE ; -APINCO = IGNORE ; -C108NO3 = IGNORE ; -C811O = IGNORE ; -C9PAN2 = IGNORE ; -C413COOOH = IGNORE ; -BIACETOH = IGNORE ; -CH3O2 = IGNORE ; -GLYOOA = IGNORE ; -HOC6H4NO2 = IGNORE ; -C312COPAN = IGNORE ; -DNPHENOOH = IGNORE ; -C516O2 = IGNORE ; -NBZQOOH = IGNORE ; -C721CHO = IGNORE ; -C4CODIAL = IGNORE ; -NC6PAN1 = IGNORE ; -O = IGNORE ; -BIACETO = IGNORE ; -C89OOH = IGNORE ; -C89CO2 = IGNORE ; -NC61CO3 = IGNORE ; -C5CO2OHPAN = IGNORE ; -H2 = IGNORE ; -EPXDLCO3H = IGNORE ; -NNCATECO = IGNORE ; -NC61CO3H = IGNORE ; -CHOCOCH2O2 = IGNORE ; -C614CO = IGNORE ; -DNPHENO = IGNORE ; -H3C25C5CHO = IGNORE ; -NA = IGNORE ; -C4CO2DCO3H = IGNORE ; -C813OH = IGNORE ; -MALDIALPAN = IGNORE ; -CH3CO2H = IGNORE ; -C89CO2H = IGNORE ; -BZEMUCOOH = IGNORE ; -C717O = IGNORE ; -PBZQONE = IGNORE ; -NPHEN1O = IGNORE ; -C614OOH = IGNORE ; -CO23C3CHO = IGNORE ; -HMVKAO = IGNORE ; -HCOCH2CO3H = IGNORE ; -PERPINONIC = IGNORE ; -CO13C4CHO = IGNORE ; -C812O = IGNORE ; -C85O = IGNORE ; -NCATECOOH = IGNORE ; -H1C23C4O = IGNORE ; -NC4DCO2 = IGNORE ; -H3C2C4PAN = IGNORE ; -BZOBIPEROH = IGNORE ; -C106OH = IGNORE ; -CHOCOCH2O = IGNORE ; -C621O2 = IGNORE ; -C720NO3 = IGNORE ; -HCOCOHPAN = IGNORE ; -C108OOH = IGNORE ; -C920O = IGNORE ; -H3C2C4CO3H = IGNORE ; -BZBIPER2OH = IGNORE ; -C89OH = IGNORE ; -C511O2 = IGNORE ; -C721CO3H = IGNORE ; -CO13C3CO2H = IGNORE ; -NORPINIC = IGNORE ; -C5DIALO = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong. - } -#INLINE F90_RCONST - !USE constants - !end of USE statements - ! - ! start of executable statements - RO2 = & - C(ind_APINAO2) + C(ind_APINBO2) + C(ind_APINCO2) + & - C(ind_BIACETO2) + C(ind_BZBIPERO2) + C(ind_BZEMUCCO3) + & - C(ind_BZEMUCO2) + C(ind_BZFUO2) + C(ind_C106O2) + & - C(ind_C107O2) + C(ind_C108O2) + C(ind_C109O2) + & - C(ind_C312COCO3) + C(ind_C3DIALO2) + C(ind_C44O2) + & - C(ind_C4CO2DBCO3) + C(ind_C511O2) + C(ind_C514O2) + & - C(ind_C516O2) + C(ind_C5CO2OHCO3) + C(ind_C5DIALO2) + & - C(ind_C614O2) + C(ind_C621O2) + C(ind_C6H5O2) + & - C(ind_C716O2) + C(ind_C717O2) + C(ind_C719O2) + & - C(ind_C720O2) + C(ind_C721CO3) + C(ind_C721O2) + & - C(ind_C722O2) + C(ind_C810O2) + C(ind_C811CO3) + & - C(ind_C811O2) + C(ind_C812O2) + C(ind_C813O2) + & - C(ind_C85CO3) + C(ind_C85O2) + C(ind_C86O2) + & - C(ind_C89CO3) + C(ind_C89O2) + C(ind_C920CO3) + & - C(ind_C920O2) + C(ind_C921O2) + C(ind_C922O2) + & - C(ind_C96CO3) + C(ind_C96O2) + C(ind_C97O2) + & - C(ind_C98O2) + C(ind_CATEC1O2) + C(ind_CH3CO3) + & - C(ind_CH3COCH2O2) + C(ind_CH3O2) + C(ind_CHOC3COCO3) + & - C(ind_CHOC3COO2) + C(ind_CHOCOCH2O2) + C(ind_CO235C6CO3) + & - C(ind_CO235C6O2) + C(ind_CO23C4CO3) + C(ind_CO2H3CO3) + & - C(ind_DNPHENO2) + C(ind_EPXDLCO3) + C(ind_H1C23C4CO3) + & - C(ind_H1C23C4O2) + C(ind_H3C25C6CO3) + C(ind_H3C25C6O2) + & - C(ind_H3C2C4CO3) + C(ind_HCOCH2CO3) + C(ind_HCOCH2O2) + & - C(ind_HCOCO3) + C(ind_HCOCOHCO3) + C(ind_HMVKAO2) + & - C(ind_HOCH2CO3) + C(ind_MALANHYO2) + C(ind_MALDIALCO3) + & - C(ind_MALDIALO2) + C(ind_NAPINAO2) + C(ind_NAPINBO2) + & - C(ind_NBZFUO2) + C(ind_NBZQO2) + C(ind_NC101O2) + & - C(ind_NC102O2) + C(ind_NC61CO3) + C(ind_NC71O2) + & - C(ind_NC72O2) + C(ind_NCATECO2) + C(ind_NDNPHENO2) + & - C(ind_NNCATECO2) + C(ind_NPHEN1O2) + C(ind_NPHENO2) + & - C(ind_PBZQO2) + C(ind_PHENO2) + C(ind_PINALO2) - -KRO2NO = 2.7D-12*EXP(360/TEMP) ; -KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ; -KAPHO2 = 5.2D-13*EXP(980/TEMP) ; -KAPNO = 7.5D-12*EXP(290/TEMP) ; -KRO2NO3 = 2.3D-12 ; -KNO3AL = 1.44D-12*EXP(-1862/TEMP) ; -KDEC = 1.00D+06 ; -KROPRIM = 2.50D-14*EXP(-300/TEMP) ; -KROSEC = 2.50D-14*EXP(-300/TEMP) ; -KCH3O2 = 1.03D-13*EXP(365/TEMP) ; -K298CH3O2 = 3.5D-13 ; -K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ; -KD0 = 1.10D-05*M*EXP(-10100/TEMP) ; -KDI = 1.90D17*EXP(-14100/TEMP) ; -KRD = KD0/KDI ; -FCD = 0.30 ; -NCD = 0.75-1.27*(LOG10(FCD)) ; -FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) ; -KBPAN = (KD0*KDI)*FD/(KD0+KDI) ; -KC0 = 3.28D-28*M*(TEMP/300)**-6.87 ; -KCI = 1.125D-11*(TEMP/300)**-1.105 ; -KRC = KC0/KCI ; -FCC = 0.30 ; -NC = 0.75-1.27*(LOG10(FCC)) ; -FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) ; -KFPAN = (KC0*KCI)*FC/(KC0+KCI) ; -K10 = 1.0D-31*M*(TEMP/300)**-1.6 ; -K1I = 5.0D-11*(TEMP/300)**-0.3 ; -KR1 = K10/K1I ; -FC1 = 0.85 ; -NC1 = 0.75-1.27*(LOG10(FC1)) ; -F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) ; -KMT01 = (K10*K1I)*F1/(K10+K1I) ; -K20 = 1.3D-31*M*(TEMP/300)**-1.5 ; -K2I = 2.3D-11*(TEMP/300)**0.24 ; -KR2 = K20/K2I ; -FC2 = 0.6 ; -NC2 = 0.75-1.27*(LOG10(FC2)) ; -F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) ; -KMT02 = (K20*K2I)*F2/(K20+K2I) ; -K30 = 3.6D-30*M*(TEMP/300)**-4.1 ; -K3I = 1.9D-12*(TEMP/300)**0.2 ; -KR3 = K30/K3I ; -FC3 = 0.35 ; -NC3 = 0.75-1.27*(LOG10(FC3)) ; -F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) ; -KMT03 = (K30*K3I)*F3/(K30+K3I) ; -K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) ; -K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) ; -KR4 = K40/K4I ; -FC4 = 0.35 ; -NC4 = 0.75-1.27*(LOG10(FC4)) ; -F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) ; -KMT04 = (K40*K4I)*F4/(K40+K4I) ; -KMT05 = 1.44D-13*(1+(M/4.2D+19)) ; -KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ; -K70 = 7.4D-31*M*(TEMP/300)**-2.4 ; -K7I = 3.3D-11*(TEMP/300)**-0.3 ; -KR7 = K70/K7I ; -FC7 = 0.81 ; -NC7 = 0.75-1.27*(LOG10(FC7)) ; -F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) ; -KMT07 = (K70*K7I)*F7/(K70+K7I) ; -K80 = 3.2D-30*M*(TEMP/300)**-4.5 ; -K8I = 3.0D-11 ; -KR8 = K80/K8I ; -FC8 = 0.41 ; -NC8 = 0.75-1.27*(LOG10(FC8)) ; -F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) ; -KMT08 = (K80*K8I)*F8/(K80+K8I) ; -K90 = 1.4D-31*M*(TEMP/300)**-3.1 ; -K9I = 4.0D-12 ; -KR9 = K90/K9I ; -FC9 = 0.4 ; -NC9 = 0.75-1.27*(LOG10(FC9)) ; -F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) ; -KMT09 = (K90*K9I)*F9/(K90+K9I) ; -K100 = 4.10D-05*M*EXP(-10650/TEMP) ; -K10I = 6.0D+15*EXP(-11170/TEMP) ; -KR10 = K100/K10I ; -FC10 = 0.4 ; -NC10 = 0.75-1.27*(LOG10(FC10)) ; -F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) ; -KMT10 = (K100*K10I)*F10/(K100+K10I) ; -K1 = 2.40D-14*EXP(460/TEMP) ; -K3 = 6.50D-34*EXP(1335/TEMP) ; -K4 = 2.70D-17*EXP(2199/TEMP) ; -K2 = (K3*M)/(1+(K3*M/K4)) ; -KMT11 = K1 + K2 ; -K120 = 2.5D-31*M*(TEMP/300)**-2.6 ; -K12I = 2.0D-12 ; -KR12 = K120/K12I ; -FC12 = 0.53 ; -NC12 = 0.75-1.27*(LOG10(FC12)) ; -F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) ; -KMT12 = (K120*K12I*F12)/(K120+K12I) ; -K130 = 2.5D-30*M*(TEMP/300)**-5.5 ; -K13I = 1.8D-11 ; -KR13 = K130/K13I ; -FC13 = 0.36 ; -NC13 = 0.75-1.27*(LOG10(FC13)) ; -F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) ; -KMT13 = (K130*K13I)*F13/(K130+K13I) ; -K140 = 9.0D-5*EXP(-9690/TEMP)*M ; -K14I = 1.1D+16*EXP(-10560/TEMP) ; -KR14 = K140/K14I ; -FC14 = 0.36 ; -NC14 = 0.75-1.27*(LOG10(FC14)) ; -F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) ; -KMT14 = (K140*K14I)*F14/(K140+K14I) ; -K150 = 8.6D-29*M*(TEMP/300)**-3.1 ; -K15I = 9.0D-12*(TEMP/300)**-0.85 ; -KR15 = K150/K15I ; -FC15 = 0.48 ; -NC15 = 0.75-1.27*(LOG10(FC15)) ; -F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) ; -KMT15 = (K150*K15I)*F15/(K150+K15I) ; -K160 = 8D-27*M*(TEMP/300)**-3.5 ; -K16I = 3.0D-11*(TEMP/300)**-1 ; -KR16 = K160/K16I ; -FC16 = 0.5 ; -NC16 = 0.75-1.27*(LOG10(FC16)) ; -F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) ; -KMT16 = (K160*K16I)*F16/(K160+K16I) ; -K170 = 5.0D-30*M*(TEMP/300)**-1.5 ; -K17I = 1.0D-12 ; -KR17 = K170/K17I ; -FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) ; -NC17 = 0.75-1.27*(LOG10(FC17)) ; -F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) ; -KMT17 = (K170*K17I*F17)/(K170+K17I) ; -KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) ; -KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M ; -KPPNI = 8.3D+16*EXP(-13940/TEMP) ; -KRPPN = KPPN0/KPPNI ; -FCPPN = 0.36 ; -NCPPN = 0.75-1.27*(LOG10(FCPPN)) ; -FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) ; -KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) ; -KRO2 = 1.26D-12*RO2 ; -KNO3 = KRO2NO3*NO3 ; - -CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) - #ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS - -# MCM (benzene, methane, alpha-pinene) starts -{1.} O = O3 : 5.6D-34*N2*(TEMP/300)**-2.6*O2+6.0D-34*O2*(TEMP/300)**-2.6*O2 ; -{2.} O + O3 = : 8.0D-12*EXP(-2060/TEMP) ; -{3.} O + NO = NO2 : KMT01 ; -{4.} O + NO2 = NO : 5.5D-12*EXP(188/TEMP) ; -{5.} O + NO2 = NO3 : KMT02 ; -{6.} O1D = O : 3.2D-11*EXP(67/TEMP)*O2+2.0D-11*EXP(130/TEMP)*N2 ; -{7.} NO + O3 = NO2 : 1.4D-12*EXP(-1310/TEMP) ; -{8.} NO2 + O3 = NO3 : 1.4D-13*EXP(-2470/TEMP) ; -{9.} NO + NO = NO2 + NO2 : 3.3D-39*EXP(530/TEMP)*O2 ; -{10.} NO + NO3 = NO2 + NO2 : 1.8D-11*EXP(110/TEMP) ; -{11.} NO2 + NO3 = NO + NO2 : 4.50D-14*EXP(-1260/TEMP) ; -{12.} NO2 + NO3 = N2O5 : KMT03 ; -{13.} O1D = OH + OH : 2.14D-10*H2O ; -{14.} OH + O3 = HO2 : 1.70D-12*EXP(-940/TEMP) ; -{15.} OH + H2 = HO2 : 7.7D-12*EXP(-2100/TEMP) ; -{16.} OH + CO = HO2 : KMT05 ; -{17.} OH + H2O2 = HO2 : 2.9D-12*EXP(-160/TEMP) ; -{18.} HO2 + O3 = OH : 2.03D-16*(TEMP/300)**4.57*EXP(693/TEMP) ; -{19.} OH + HO2 = : 4.8D-11*EXP(250/TEMP) ; -{20.} HO2 + HO2 = H2O2 : 2.20D-13*KMT06*EXP(600/TEMP)+1.90D-33*M*KMT06*EXP(980/TEMP) ; -{21.} OH + NO = HONO : KMT07 ; -{22.} OH + NO2 = HNO3 : KMT08 ; -{23.} OH + NO3 = HO2 + NO2 : 2.0D-11 ; -{24.} HO2 + NO = OH + NO2 : 3.45D-12*EXP(270/TEMP) ; -{25.} HO2 + NO2 = HO2NO2 : KMT09 ; -{26.} OH + HO2NO2 = NO2 : 3.2D-13*EXP(690/TEMP)*1.0 ; -{27.} HO2 + NO3 = OH + NO2 : 4.0D-12 ; -{28.} OH + HONO = NO2 : 2.5D-12*EXP(260/TEMP) ; -{29.} OH + HNO3 = NO3 : KMT11 ; -{30.} O + SO2 = SO3 : 4.0D-32*EXP(-1000/TEMP)*M ; -{31.} OH + SO2 = HSO3 : KMT12 ; -{32.} HSO3 = HO2 + SO3 : 1.3D-12*EXP(-330/TEMP)*O2 ; -{33.} HNO3 = NA : 6.00D-06 ; -{34.} N2O5 = NA + NA : 4.00D-04 ; -{35.} SO3 = SA : 1.20D-15*H2O ; -{36.} O3 = O1D : J(1) ; -{37.} O3 = O : J(2) ; -{38.} H2O2 = OH + OH : J(3) ; -{39.} NO2 = NO + O : J(4) ; -{40.} NO3 = NO : J(5) ; -{41.} NO3 = NO2 + O : J(6) ; -{42.} HONO = OH + NO : J(7) ; -{43.} HNO3 = OH + NO2 : J(8) ; -{44.} N2O5 = NO2 + NO3 : KMT04 ; -{45.} HO2NO2 = HO2 + NO2 : KMT10 ; -{46.} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; -{47.} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; -{48.} APINENE + O3 = APINOOA : 8.05D-16*EXP(-640/TEMP)*0.6 ; -{49.} APINENE + O3 = APINOOB : 8.05D-16*EXP(-640/TEMP)*0.4 ; -{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.572 ; -{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.353 ; -{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.075 ; -{53.} CL + CH4 = CH3O2 : 6.6D-12*EXP(-1240/TEMP) ; -{54.} OH + CH4 = CH3O2 : 1.85D-12*EXP(-1690/TEMP) ; -{55.} BENZENE + OH = BZBIPERO2 : 2.3D-12*EXP(-190/TEMP)*0.352 ; -{56.} BENZENE + OH = BZEPOXMUC + HO2 : 2.3D-12*EXP(-190/TEMP)*0.118 ; -{57.} BENZENE + OH = PHENOL + HO2 : 2.3D-12*EXP(-190/TEMP)*0.53 ; -{58.} NAPINAO2 + HO2 = NAPINAOOH : KRO2HO2*0.914 ; -{59.} NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; -{60.} NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; -{61.} NAPINAO2 = APINBNO3 : 6.70D-15*0.1*RO2 ; -{62.} NAPINAO2 = NAPINAO : 6.70D-15*0.9*RO2 ; -{63.} NAPINBO2 + HO2 = NAPINBOOH : KRO2HO2*0.914 ; -{64.} NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; -{65.} NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; -{66.} NAPINBO2 = APINANO3 : 2.50D-13*0.1*RO2 ; -{67.} NAPINBO2 = NAPINBO : 2.50D-13*0.8*RO2 ; -{68.} NAPINBO2 = NC101CO : 2.50D-13*0.1*RO2 ; -{71.} APINOOB = APINBOO : KDEC*0.50 ; -{72.} APINOOB = C96O2 + OH + CO : KDEC*0.50 ; -{73.} APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; -{74.} APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; -{75.} APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; -{76.} APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; -{77.} APINAO2 = APINAO : 9.20D-14*RO2*0.7 ; -{78.} APINAO2 = APINBOH : 9.20D-14*RO2*0.3 ; -{79.} APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; -{80.} APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; -{81.} APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; -{82.} APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; -{83.} APINBO2 = APINBCO : 8.80D-13*RO2*0.2 ; -{84.} APINBO2 = APINBO : 8.80D-13*RO2*0.6 ; -{85.} APINBO2 = APINBOH : 8.80D-13*RO2*0.2 ; -{86.} APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; -{87.} APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; -{88.} APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; -{89.} APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; -{90.} APINCO2 = APINCO : 6.70D-15*RO2*0.7 ; -{91.} APINCO2 = APINCOH : 6.70D-15*RO2*0.3 ; -{92.} CH3O2 + HO2 = CH3OOH : 3.8D-13*EXP(780/TEMP)*(1-1/(1+498*EXP(-1160/TEMP))) ; -{93.} CH3O2 + HO2 = HCHO : 3.8D-13*EXP(780/TEMP)*(1/(1+498*EXP(-1160/TEMP))) ; -{94.} CH3O2 + NO = CH3NO3 : 2.3D-12*EXP(360/TEMP)*0.001 ; -{95.} CH3O2 + NO = CH3O + NO2 : 2.3D-12*EXP(360/TEMP)*0.999 ; -{96.} CH3O2 + NO2 = CH3O2NO2 : KMT13 ; -{97.} CH3O2 + NO3 = CH3O + NO2 : 1.2D-12 ; -{98.} CH3O2 = CH3O : 2*KCH3O2*RO2*7.18*EXP(-885/TEMP) ; -{99.} CH3O2 = CH3OH : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; -{100.} CH3O2 = HCHO : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; -{101.} BZBIPERO2 + HO2 = BZBIPEROOH : KRO2HO2*0.770 ; -{102.} BZBIPERO2 + NO = BZBIPERNO3 : KRO2NO*0.082 ; -{103.} BZBIPERO2 + NO = NO2 + BZBIPERO : KRO2NO*0.918 ; -{104.} BZBIPERO2 + NO3 = NO2 + BZBIPERO : KRO2NO3 ; -{105.} BZBIPERO2 = BZBIPER2OH : 8.80D-13*RO2*0.2 ; -{106.} BZBIPERO2 = BZBIPERO : 8.80D-13*RO2*0.6 ; -{107.} BZBIPERO2 = BZOBIPEROH : 8.80D-13*RO2*0.2 ; -{108.} BZEPOXMUC + NO3 = BZEMUCCO3 + HNO3 : 2*KNO3AL*2.75 ; -{109.} BZEPOXMUC + O3 = EPXC4DIAL + GLYOOA : 2.00D-18 ; -{110.} BZEPOXMUC + OH = BZEMUCCO3 : 6.08D-11*0.31 ; -{111.} BZEPOXMUC + OH = BZEMUCO2 : 6.08D-11*0.69 ; -{112.} BZEPOXMUC = C5DIALO2 + HO2 + CO : J(4)*0.1*0.5 ; -{113.} BZEPOXMUC = MALDIAL + HO2 + CO + HO2 + CO : J(4)*0.1*0.5 ; -{114.} PHENOL + NO3 = C6H5O + HNO3 : 3.8D-12*0.742 ; -{115.} PHENOL + NO3 = NPHENO2 : 3.8D-12*0.258 ; -{116.} PHENOL + OH = C6H5O : 4.7D-13*EXP(1220/TEMP)*0.06 ; -{117.} PHENOL + OH = CATECHOL + HO2 : 4.7D-13*EXP(1220/TEMP)*0.8 ; -{118.} PHENOL + OH = PHENO2 : 4.7D-13*EXP(1220/TEMP)*0.14 ; -{119.} NAPINAOOH + OH = NAPINAO2 : 6.87D-12 ; -{120.} NAPINAOOH = NAPINAO + OH : J(41) ; -{121.} NAPINAO = PINAL + NO2 : KDEC ; -{122.} APINBNO3 + OH = APINBCO + NO2 : 3.64D-12 ; -{123.} NAPINBOOH + OH = NAPINBO2 : 1.90D-12*EXP(190/TEMP) ; -{124.} NAPINBOOH + OH = NC101CO + OH : 1.23D-11 ; -{125.} NAPINBOOH = NAPINBO + OH : J(41) ; -{126.} NAPINBO = NC101CO + HO2 : KROSEC*O2 ; -{127.} NAPINBO = PINAL + NO2 : 4.00D+05 ; -{128.} APINANO3 + OH = PINAL + NO2 : 5.50D-12 ; -{129.} NC101CO + OH = NC101O2 : 5.55D-12 ; -{130.} NC101CO = C96CO3 + NO2 : J(55) ; -{131.} C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; -{132.} C107O2 + NO = C107O + NO2 : KRO2NO ; -{133.} C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; -{134.} C107O2 = C107O : 9.20D-14*0.7*RO2 ; -{135.} C107O2 = C107OH : 9.20D-14*0.3*RO2 ; -{136.} C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; -{137.} C109O2 + NO = C109O + NO2 : KRO2NO ; -{138.} C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; -{139.} C109O2 = C109CO : 2.00D-12*RO2*0.05 ; -{140.} C109O2 = C109O : 2.00D-12*RO2*0.90 ; -{141.} C109O2 = C109OH : 2.00D-12*RO2*0.05 ; -{142.} APINBOO + CO = PINAL : 1.20D-15 ; -{143.} APINBOO + NO = PINAL + NO2 : 1.00D-14 ; -{144.} APINBOO + NO2 = PINAL + NO3 : 1.00D-15 ; -{145.} APINBOO + SO2 = PINAL + SO3 : 7.00D-14 ; -{146.} APINBOO = PINAL + H2O2 : 1.40D-17*H2O ; -{147.} APINBOO = PINONIC : 2.00D-18*H2O ; -{148.} C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; -{149.} C96O2 + NO = C96NO3 : KRO2NO*0.157 ; -{150.} C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; -{151.} C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; -{152.} C96O2 = C96O : 1.30D-12*0.6*RO2 ; -{153.} C96O2 = C96OH : 1.30D-12*0.2*RO2 ; -{154.} C96O2 = NORPINAL : 1.30D-12*0.2*RO2 ; -{155.} APINAOOH + OH = APINAO2 : 1.83D-11 ; -{156.} APINAOOH = APINAO + OH : J(41) ; -{157.} APINAO = PINAL + HO2 : KDEC ; -{158.} APINBOH + OH = APINBCO + HO2 : 1.49D-11 ; -{159.} APINBOOH + OH = APINBCO + OH : 3.28D-11 ; -{160.} APINBOOH = APINBO + OH : J(41) ; -{161.} APINBO = PINAL + HO2 : KDEC ; -{162.} APINBCO + OH = C96CO3 : 8.18D-12 ; -{163.} APINCOOH + OH = APINCO2 : 1.03D-10 ; -{164.} APINCOOH = APINCO + OH : J(41) ; -{165.} APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87D-11 ; -{166.} APINCNO3 = APINCO + NO2 : J(55) ; -{167.} APINCO = CH3COCH3 + C720O2 : KDEC ; -{168.} APINCOH + OH = APINCO : 9.91D-11 ; -{169.} CH3OOH = CH3O + OH : J(41) ; -{170.} OH + CH3OOH = CH3O2 : 5.3D-12*EXP(190/TEMP)*0.6 ; -{171.} OH + CH3OOH = HCHO + OH : 5.3D-12*EXP(190/TEMP)*0.4 ; -{172.} HCHO = CO + HO2 + HO2 : J(11) ; -{173.} HCHO = H2 + CO : J(12) ; -{174.} NO3 + HCHO = HNO3 + CO + HO2 : 5.5D-16 ; -{175.} OH + HCHO = HO2 + CO : 5.4D-12*EXP(135/TEMP) ; -{176.} CH3NO3 = CH3O + NO2 : J(51) ; -{177.} OH + CH3NO3 = HCHO + NO2 : 4.0D-13*EXP(-845/TEMP) ; -{178.} CH3O = HCHO + HO2 : 7.2D-14*EXP(-1080/TEMP)*O2 ; -{179.} CH3O2NO2 = CH3O2 + NO2 : KMT14 ; -{180.} CH3OH + OH = HO2 + HCHO : 2.85D-12*EXP(-345/TEMP) ; -{181.} BZBIPEROOH + OH = BZOBIPEROH + OH : 9.77D-11 ; -{182.} BZBIPEROOH = BZBIPERO + OH : J(41) ; -{183.} BZBIPERNO3 + OH = BZOBIPEROH + NO2 : 7.30D-11 ; -{184.} BZBIPERNO3 = BZBIPERO + NO2 : J(54) ; -{185.} BZBIPERO = GLYOX + BZFUONE + HO2 : KDEC*0.50 ; -{186.} BZBIPERO = GLYOX + MALDIAL + HO2 : KDEC*0.50 ; -{187.} BZBIPER2OH + OH = BZOBIPEROH + HO2 : 1.21D-10 ; -{188.} BZOBIPEROH + OH = MALDIALCO3 + GLYOX : 8.16D-11 ; -{189.} BZOBIPEROH = MALDIALCO3 + GLYOX + HO2 : J(22) ; -{190.} BZEMUCCO3 + HO2 = BZEMUCCO2H + O3 : KAPHO2*0.15 ; -{191.} BZEMUCCO3 + HO2 = BZEMUCCO3H : KAPHO2*0.41 ; -{192.} BZEMUCCO3 + HO2 = C5DIALO2 + OH : KAPHO2*0.44 ; -{193.} BZEMUCCO3 + NO = C5DIALO2 + NO2 : KAPNO ; -{194.} BZEMUCCO3 + NO2 = BZEMUCPAN : KFPAN ; -{195.} BZEMUCCO3 + NO3 = C5DIALO2 + NO2 : KRO2NO3*1.74 ; -{196.} BZEMUCCO3 = BZEMUCCO2H : 1.00D-11*RO2*0.3 ; -{197.} BZEMUCCO3 = C5DIALO2 : 1.00D-11*RO2*0.7 ; -{198.} EPXC4DIAL + NO3 = EPXDLCO3 + HNO3 : 2*KNO3AL*4.0 ; -{199.} EPXC4DIAL + OH = EPXDLCO3 : 4.32D-11 ; -{200.} EPXC4DIAL = C3DIALO2 + CO + HO2 : J(17)*2 ; -{201.} GLYOOA = GLYOO : KDEC*0.18 ; -{202.} GLYOOA = HCHO : KDEC*0.125 ; -{203.} GLYOOA = HO2 + HO2 + CO : KDEC*0.125 ; -{204.} GLYOOA = OH + HO2 + CO + CO : KDEC*0.57 ; -{205.} BZEMUCO2 + HO2 = BZEMUCOOH : KRO2HO2*0.77 ; -{206.} BZEMUCO2 + NO = BZEMUCNO3 : KRO2NO*0.105 ; -{207.} BZEMUCO2 + NO = BZEMUCO + NO2 : KRO2NO*0.895 ; -{208.} BZEMUCO2 + NO3 = BZEMUCO + NO2 : KRO2NO3 ; -{209.} BZEMUCO2 = BZEMUCCO : 8.80D-13*0.2*RO2 ; -{210.} BZEMUCO2 = BZEMUCO : 8.80D-13*0.6*RO2 ; -{211.} BZEMUCO2 = BZEMUCOH : 8.80D-13*0.2*RO2 ; -{212.} C5DIALO2 + HO2 = C5DIALOOH : KRO2HO2*0.706 ; -{213.} C5DIALO2 + NO = C5DIALO + NO2 : KRO2NO ; -{214.} C5DIALO2 + NO3 = C5DIALO + NO2 : KRO2NO3 ; -{215.} C5DIALO2 = C5DIALCO : 8.80D-13*RO2*0.2 ; -{216.} C5DIALO2 = C5DIALO : 8.80D-13*RO2*0.6 ; -{217.} C5DIALO2 = C5DIALOH : 8.80D-13*RO2*0.2 ; -{218.} MALDIAL + NO3 = MALDIALCO3 + HNO3 : 2*KNO3AL*2.0 ; -{219.} MALDIAL + O3 = GLYOX + GLYOOA : 2.00D-18 ; -{220.} MALDIAL + OH = MALDIALCO3 : 5.20D-11*0.83 ; -{221.} MALDIAL + OH = MALDIALO2 : 5.20D-11*0.17 ; -{222.} MALDIAL = BZFUONE : J(4)*0.14*0.4 ; -{223.} MALDIAL = MALDIALCO3 + HO2 : J(4)*0.14*0.6 ; -{224.} C6H5O + NO2 = HOC6H4NO2 : 2.08D-12 ; -{225.} C6H5O + O3 = C6H5O2 : 2.86D-13 ; -{226.} NPHENO2 + HO2 = NPHENOOH : KRO2HO2*0.770 ; -{227.} NPHENO2 + NO = NPHENO + NO2 : KRO2NO ; -{228.} NPHENO2 + NO3 = NPHENO + NO2 : KRO2NO3 ; -{229.} NPHENO2 = NPHENO : 8.00D-13*RO2*0.7 ; -{230.} NPHENO2 = NPHENOH : 8.00D-13*RO2*0.3 ; -{231.} CATECHOL + NO3 = CATEC1O + HNO3 : 9.9D-11 ; -{232.} CATECHOL + O3 = CATECOOA : 9.2D-18 ; -{233.} CATECHOL + OH = CATEC1O : 1.0D-10 ; -{234.} PHENO2 + HO2 = PHENOOH : KRO2HO2*0.770 ; -{235.} PHENO2 + NO = PHENO + NO2 : KRO2NO ; -{236.} PHENO2 + NO3 = PHENO + NO2 : KRO2NO3 ; -{237.} PHENO2 = PHENO : 8.00D-13*RO2*0.7 ; -{238.} PHENO2 = PHENOH : 8.00D-13*RO2*0.3 ; -{239.} PINAL + NO3 = C96CO3 + HNO3 : 2.0D-14 ; -{240.} PINAL + OH = C96CO3 : 5.2D-12*EXP(600/TEMP)*0.772 ; -{241.} PINAL + OH = PINALO2 : 5.2D-12*EXP(600/TEMP)*0.228 ; -{242.} PINAL = C96O2 + CO + HO2 : J(15) ; -{243.} NC101O2 + HO2 = NC101OOH : KRO2HO2*0.914 ; -{244.} NC101O2 + NO = NC101O + NO2 : KRO2NO ; -{245.} NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; -{246.} NC101O2 = NC101O : 6.70D-15*RO2 ; -{247.} C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; -{248.} C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; -{249.} C96CO3 + HO2 = PINONIC + O3 : KAPHO2*0.15 ; -{250.} C96CO3 + NO = C96O2 + NO2 : KAPNO ; -{251.} C96CO3 + NO2 = C10PAN2 : KFPAN ; -{252.} C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; -{253.} C96CO3 = C96O2 : 1.00D-11*0.7*RO2 ; -{254.} C96CO3 = PINONIC : 1.00D-11*0.3*RO2 ; -{255.} C107OOH + OH = C107O2 : 3.01D-11 ; -{256.} C107OOH = C107O + OH : J(41)+J(15) ; -{257.} C107O = C108O2 : KDEC ; -{258.} C107OH + OH = C107O : 2.66D-11 ; -{259.} C107OH = C107O + HO2 : J(15) ; -{260.} C109OOH + OH = C109CO + OH : 5.47D-11 ; -{261.} C109OOH = C109O + OH : J(41)+J(15) ; -{262.} C109OOH = C89CO3 + HCHO + OH : J(22) ; -{263.} C109O = C89CO3 + HCHO : KDEC*0.80 ; -{264.} C109O = C920CO3 : KDEC*0.20 ; -{265.} C109CO + OH = C89CO3 + CO : 5.47D-11 ; -{266.} C109CO = C89CO3 + CO + HO2 : J(34)+J(15) ; -{267.} C109OH + OH = C109CO + HO2 : 4.45D-11 ; -{268.} C109OH = C89CO3 + HCHO + HO2 : J(22) ; -{269.} C109OH = C920O2 + CO + HO2 : J(15) ; -{270.} PINONIC + OH = C96O2 : 6.65D-12 ; -{271.} PINONIC = C96O2 + HO2 : J(22) ; -{272.} C96OOH + OH = C96O2 : 1.90D-12*EXP(190/TEMP) ; -{273.} C96OOH + OH = NORPINAL + OH : 1.30D-11 ; -{274.} C96OOH = C96O + OH : J(41)+J(22) ; -{275.} C96NO3 + OH = NORPINAL + NO2 : 2.88D-12 ; -{276.} C96NO3 = C96O + NO2 : J(53)+J(22) ; -{277.} C96O = C97O2 : 4.20D+10*EXP(-3523/TEMP) ; -{278.} C96OH + OH = NORPINAL + HO2 : 7.67D-12 ; -{279.} C96OH = C96O + HO2 : J(22) ; -{280.} NORPINAL + NO3 = C85CO3 + HNO3 : KNO3AL*8.5 ; -{281.} NORPINAL + OH = C85CO3 : 2.64D-11 ; -{282.} NORPINAL = C85O2 + CO + HO2 : J(15) ; -{283.} CH3COCH3 + OH = CH3COCH2O2 : 8.8D-12*EXP(-1320/TEMP) + 1.7D-14*EXP(423/TEMP) ; -{284.} CH3COCH3 = CH3CO3 + CH3O2 : J(21) ; -{285.} HCC7CO + OH = C719O2 : 1.19D-10 ; -{286.} C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; -{287.} C720O2 + NO = C720NO3 : KRO2NO*0.278 ; -{288.} C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; -{289.} C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; -{290.} C720O2 = C720O : 2.50D-13*RO2*0.6 ; -{291.} C720O2 = C720OH : 2.50D-13*RO2*0.2 ; -{292.} C720O2 = HCC7CO : 2.50D-13*RO2*0.2 ; -{293.} GLYOX = CO + CO + H2 : J(31) ; -{294.} GLYOX = CO + CO + HO2 + HO2 : J(33) ; -{295.} GLYOX = HCHO + CO : J(32) ; -{296.} NO3 + GLYOX = HCOCO + HNO3 : KNO3AL ; -{297.} OH + GLYOX = HCOCO : 3.1D-12*EXP(340/TEMP) ; -{298.} BZFUONE + NO3 = NBZFUO2 : 3.00D-13 ; -{299.} BZFUONE + O3 = BZFUONOOA : 2.20D-19 ; -{300.} BZFUONE + OH = BZFUO2 : 4.45D-11 ; -{301.} MALDIALCO3 + HO2 = MALDALCO2H + O3 : KAPHO2*0.15 ; -{302.} MALDIALCO3 + HO2 = MALDALCO3H : KAPHO2*0.41 ; -{303.} MALDIALCO3 + HO2 = MALDIALCO2 + OH : KAPHO2*0.44 ; -{304.} MALDIALCO3 + NO = MALDIALCO2 + NO2 : KAPNO ; -{305.} MALDIALCO3 + NO2 = MALDIALPAN : KFPAN ; -{306.} MALDIALCO3 + NO3 = MALDIALCO2 + NO2 : KRO2NO3*1.74 ; -{307.} MALDIALCO3 = MALDALCO2H : 1.00D-11*0.30*RO2 ; -{308.} MALDIALCO3 = MALDIALCO2 : 1.00D-11*0.70*RO2 ; -{309.} BZEMUCCO2H + OH = C5DIALO2 : 4.06D-11 ; -{310.} BZEMUCCO2H = C5DIALO2 + HO2 : J(18)+J(19) ; -{311.} BZEMUCCO3H + OH = BZEMUCCO3 : 4.37D-11 ; -{312.} BZEMUCCO3H = C5DIALO2 + OH : J(41)+J(18)+J(19) ; -{313.} BZEMUCPAN + OH = MALDIAL + CO + NO2 : 4.05D-11 ; -{314.} BZEMUCPAN = BZEMUCCO3 + NO2 : KBPAN ; -{315.} EPXDLCO3 + HO2 = C3DIALO2 + OH : KAPHO2*0.44 ; -{316.} EPXDLCO3 + HO2 = EPXDLCO2H + O3 : KAPHO2*0.15 ; -{317.} EPXDLCO3 + HO2 = EPXDLCO3H : KAPHO2*0.41 ; -{318.} EPXDLCO3 + NO = C3DIALO2 + NO2 : KAPNO ; -{319.} EPXDLCO3 + NO2 = EPXDLPAN : KFPAN ; -{320.} EPXDLCO3 + NO3 = C3DIALO2 + NO2 : KRO2NO3*1.74 ; -{321.} EPXDLCO3 = C3DIALO2 : 1.00D-11*RO2*0.7 ; -{322.} EPXDLCO3 = EPXDLCO2H : 1.00D-11*RO2*0.3 ; -{323.} C3DIALO2 + HO2 = C3DIALOOH : KRO2HO2*0.520 ; -{324.} C3DIALO2 + NO = C3DIALO + NO2 : KRO2NO ; -{325.} C3DIALO2 + NO3 = C3DIALO + NO2 : KRO2NO3 ; -{326.} C3DIALO2 = C32OH13CO : 8.80D-13*RO2*0.2 ; -{327.} C3DIALO2 = C33CO : 8.80D-13*RO2*0.2 ; -{328.} C3DIALO2 = C3DIALO : 8.80D-13*RO2*0.6 ; -{329.} GLYOO + CO = GLYOX : 1.2D-15 ; -{330.} GLYOO + NO = GLYOX + NO2 : 1.0D-14 ; -{331.} GLYOO + NO2 = GLYOX + NO3 : 1.0D-15 ; -{332.} GLYOO + SO2 = GLYOX + SO3 : 7.0D-14 ; -{333.} GLYOO = GLYOX + H2O2 : 6.0D-18*H2O ; -{334.} GLYOO = HCOCO2H : 1.0D-17*H2O ; -{335.} BZEMUCOOH + OH = BZEMUCCO + OH : 1.31D-10 ; -{336.} BZEMUCOOH = BZEMUCO + OH : J(41)+J(15)*2 ; -{337.} BZEMUCNO3 + OH = BZEMUCCO + NO2 : 4.38D-11 ; -{338.} BZEMUCNO3 = EPXC4DIAL + NO2 + GLYOX + HO2 : J(17) ; -{339.} BZEMUCO = C3DIALO2 + C32OH13CO : KDEC*0.5 ; -{340.} BZEMUCO = EPXC4DIAL + GLYOX + HO2 : KDEC*0.5 ; -{341.} BZEMUCCO + OH = EPXDLCO3 + GLYOX : 9.20D-11 ; -{342.} BZEMUCCO = HCOCOHCO3 + C3DIALO2 : J(15)*2+J(22) ; -{343.} BZEMUCOH + OH = BZEMUCCO + HO2 : 8.23D-11 ; -{344.} BZEMUCOH = BZEMUCO + HO2 : J(15)*2 ; -{345.} C5DIALOOH + OH = C5DIALCO + OH : 7.52D-11 ; -{346.} C5DIALOOH = C5DIALO + OH : J(41) ; -{347.} C5DIALOOH = MALDIAL + CO + HO2 + OH : J(18)+J(19) ; -{348.} C5DIALO = MALDIAL + CO + HO2 : KDEC ; -{349.} C5DIALCO + OH = MALDIALCO3 + CO : 4.90D-11 ; -{350.} C5DIALCO = MALDIALCO3 + CO + HO2 : J(34)+J(18)+J(19) ; -{351.} C5DIALOH + OH = C5DIALCO + HO2 : 7.75D-11 ; -{352.} C5DIALOH = MALDIAL + CO + HO2 + HO2 : J(18)+J(19) ; -{353.} MALDIALO2 + HO2 = MALDIALOOH : KRO2HO2*0.625 ; -{354.} MALDIALO2 + NO = MALDIALO + NO2 : KRO2NO ; -{355.} MALDIALO2 + NO3 = MALDIALO + NO2 : KRO2NO3 ; -{356.} MALDIALO2 = HOCOC4DIAL : 8.80D-13*0.20*RO2 ; -{357.} MALDIALO2 = HOHOC4DIAL : 8.80D-13*0.20*RO2 ; -{358.} MALDIALO2 = MALDIALO : 8.80D-13*0.60*RO2 ; -{359.} HOC6H4NO2 + NO3 = NPHEN1O + HNO3 : 9.00D-14 ; -{360.} HOC6H4NO2 + OH = NPHEN1O : 9.00D-13 ; -{361.} C6H5O2 + HO2 = C6H5OOH : KRO2HO2*0.770 ; -{362.} C6H5O2 + NO = C6H5O + NO2 : KRO2NO ; -{363.} C6H5O2 + NO3 = C6H5O + NO2 : KRO2NO3 ; -{364.} C6H5O2 = C6H5O : 2.50D-13*RO2 ; -{365.} NPHENOOH + OH = NPHENO2 : 1.07D-10 ; -{366.} NPHENOOH = MALDALCO2H + GLYOX + OH + NO2 : J(54) ; -{367.} NPHENOOH = NPHENO + OH : J(41) ; -{368.} NPHENO = MALDALCO2H + GLYOX + NO2 : KDEC ; -{369.} NPHENOH + OH = NPHENO : 1.04D-10 ; -{370.} NPHENOH = MALDALCO2H + GLYOX + HO2 + NO2 : J(54) ; -{371.} CATEC1O + NO2 = NCATECHOL : 2.08D-12 ; -{372.} CATEC1O + O3 = CATEC1O2 : 2.86D-13 ; -{373.} CATECOOA = MALDALCO2H + HCOCO2H + HO2 + OH : KDEC ; -{374.} PHENOOH + OH = PHENO2 : 1.16D-10 ; -{375.} PHENOOH = PHENO + OH : J(41) ; -{376.} PHENO = MALDALCO2H + GLYOX + HO2 : KDEC*0.71 ; -{377.} PHENO = PBZQONE + HO2 : KDEC*0.29 ; -{378.} PHENOH + OH = PHENO : 1.13D-10 ; -{379.} PINALO2 + HO2 = PINALOOH : KRO2HO2*0.914 ; -{380.} PINALO2 + NO = PINALNO3 : KRO2NO*0.050 ; -{381.} PINALO2 + NO = PINALO + NO2 : KRO2NO*0.950 ; -{382.} PINALO2 + NO3 = PINALO + NO2 : KRO2NO3 ; -{383.} PINALO2 = PINALO : 6.70D-15*0.7*RO2 ; -{384.} PINALO2 = PINALOH : 6.70D-15*0.3*RO2 ; -{385.} NC101OOH + OH = NC101O2 : 5.94D-12 ; -{386.} NC101OOH = NC101O + OH : J(41) ; -{387.} NC101O = NC102O2 : KDEC ; -{388.} PERPINONIC + OH = C96CO3 : 9.73D-12 ; -{389.} PERPINONIC = C96O2 + OH : J(41)+J(22) ; -{390.} C10PAN2 + OH = NORPINAL + CO + NO2 : 3.66D-12 ; -{391.} C10PAN2 = C96CO3 + NO2 : KBPAN ; -{392.} C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; -{393.} C108O2 + NO = C108NO3 : KRO2NO*0.125 ; -{394.} C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; -{395.} C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; -{396.} C108O2 = C108O : 6.70D-15*0.7*RO2 ; -{397.} C108O2 = C108OH : 6.70D-15*0.3*RO2 ; -{398.} C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; -{399.} C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; -{400.} C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; -{401.} C89CO3 + NO = C89CO2 + NO2 : KAPNO ; -{402.} C89CO3 + NO2 = C89PAN : KFPAN ; -{403.} C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; -{404.} C89CO3 = C89CO2 : 1.00D-11*RO2*0.7 ; -{405.} C89CO3 = C89CO2H : 1.00D-11*RO2*0.3 ; -{406.} C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; -{407.} C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; -{408.} C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; -{409.} C920CO3 + NO = C920O2 + NO2 : KAPNO ; -{410.} C920CO3 + NO2 = C920PAN : KFPAN ; -{411.} C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; -{412.} C920CO3 = C920O2 : 1.00D-11*RO2*0.7 ; -{413.} C920CO3 = HOPINONIC : 1.00D-11*RO2*0.3 ; -{414.} C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; -{415.} C920O2 + NO = C920O + NO2 : KRO2NO ; -{416.} C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; -{417.} C920O2 = C920O : 1.30D-12*RO2 ; -{418.} C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; -{419.} C97O2 + NO = C97O + NO2 : KRO2NO ; -{420.} C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; -{421.} C97O2 = C97O : 6.70D-15*0.7*RO2 ; -{422.} C97O2 = C97OH : 6.70D-15*0.3*RO2 ; -{423.} C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; -{424.} C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; -{425.} C85CO3 + NO = C85O2 + NO2 : KAPNO ; -{426.} C85CO3 + NO2 = C9PAN2 : KFPAN ; -{427.} C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; -{428.} C85CO3 = C85O2 : 1.00D-11*RO2 ; -{429.} C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; -{430.} C85O2 + NO = C85O + NO2 : KRO2NO ; -{431.} C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; -{432.} C85O2 = C85O : 6.70D-15*RO2 ; -{433.} CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36D-13*EXP(1250/TEMP)*0.15 ; -{434.} CH3COCH2O2 + HO2 = HYPERACET : 1.36D-13*EXP(1250/TEMP)*0.85 ; -{435.} CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; -{436.} CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; -{437.} CH3COCH2O2 = ACETOL : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; -{438.} CH3COCH2O2 = CH3COCH2O : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.6 ; -{439.} CH3COCH2O2 = MGLYOX : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; -{440.} CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; -{441.} CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; -{442.} CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; -{443.} CH3CO3 + NO = NO2 + CH3O2 : 7.5D-12*EXP(290/TEMP) ; -{444.} CH3CO3 + NO2 = PAN : KFPAN ; -{445.} CH3CO3 + NO3 = NO2 + CH3O2 : 4.0D-12 ; -{446.} CH3CO3 = CH3CO2H : 1.00D-11*0.3*RO2 ; -{447.} CH3CO3 = CH3O2 : 1.00D-11*0.7*RO2 ; -{448.} C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; -{449.} C719O2 + NO = C719NO3 : KRO2NO*0.042 ; -{450.} C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; -{451.} C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; -{452.} C719O2 = C719O : 9.20D-14*RO2*0.7 ; -{453.} C719O2 = C719OH : 9.20D-14*RO2*0.3 ; -{454.} C720OOH + OH = HCC7CO + OH : 1.27D-10 ; -{455.} C720OOH = C720O + OH : J(41) ; -{456.} C720NO3 + OH = HCC7CO + NO2 : 9.60D-11 ; -{457.} C720NO3 = C720O + NO2 : J(54) ; -{458.} C720O = HCC7CO + HO2 : KROSEC*O2 ; -{459.} C720OH + OH = HCC7CO + HO2 : 1.09D-10 ; -{460.} HCOCO = CO + CO + HO2 : 7.00D11*EXP(-3160/TEMP)+5.00D-12*O2 ; -{461.} HCOCO = CO + OH : 5.00D-12*O2*3.2*(1-EXP(-550/TEMP)) ; -{462.} HCOCO = HCOCO3 : 5.00D-12*O2*3.2*EXP(-550/TEMP) ; -{463.} NBZFUO2 + HO2 = NBZFUOOH : KRO2HO2*0.625 ; -{464.} NBZFUO2 + NO = NBZFUO + NO2 : KRO2NO ; -{465.} NBZFUO2 + NO3 = NBZFUO + NO2 : KRO2NO3 ; -{466.} NBZFUO2 = NBZFUO : 8.80D-13*RO2 ; -{467.} BZFUONOOA = BZFUONOO : KDEC*0.5 ; -{468.} BZFUONOOA = CO + HCOCH2O2 + OH : KDEC*0.5 ; -{469.} BZFUO2 + HO2 = BZFUOOH : KRO2HO2*0.706 ; -{470.} BZFUO2 + NO = BZFUO + NO2 : KRO2NO ; -{471.} BZFUO2 + NO3 = BZFUO + NO2 : KRO2NO3 ; -{472.} BZFUO2 = BZFUCO : 8.80D-13*RO2*0.2 ; -{473.} BZFUO2 = BZFUO : 8.80D-13*RO2*0.6 ; -{474.} BZFUO2 = BZFUOH : 8.80D-13*RO2*0.2 ; -{475.} MALDALCO2H + OH = MALDIALCO2 : 3.70D-11 ; -{476.} MALDALCO2H = HCOCO2H + HO2 + CO + HO2 + CO : J(18)+J(19) ; -{477.} MALDALCO3H + OH = MALDIALCO3 : 4.00D-11 ; -{478.} MALDALCO3H = MALDIALCO2 + OH : J(20)*2 ; -{479.} MALDIALCO2 = GLYOX + HO2 + CO : KDEC*0.40 ; -{480.} MALDIALCO2 = MALANHY + HO2 : KDEC*0.60 ; -{481.} MALDIALPAN + OH = GLYOX + CO + CO + NO2 : 3.70D-11 ; -{482.} MALDIALPAN = MALDIALCO3 + NO2 : KBPAN ; -{483.} EPXDLCO2H + OH = C3DIALO2 : 2.31D-11 ; -{484.} EPXDLCO2H = C3DIALO2 + HO2 : J(17) ; -{485.} EPXDLCO3H + OH = EPXDLCO3 : 2.62D-11 ; -{486.} EPXDLCO3H = C3DIALO2 + OH : J(41)+J(17) ; -{487.} EPXDLPAN + OH = C33CO + CO + NO2 : 2.29D-11 ; -{488.} EPXDLPAN = EPXDLCO3 + NO2 : KBPAN ; -{489.} C3DIALOOH + OH = C33CO + OH : 1.44D-10 ; -{490.} C3DIALOOH = C3DIALO + OH : J(41) ; -{491.} C3DIALOOH = GLYOX + CO + HO2 + OH : J(15)*2 ; -{492.} C3DIALO = GLYOX + CO + HO2 : KDEC ; -{493.} C32OH13CO + OH = HCOCOHCO3 : 1.36D-10 ; -{494.} C32OH13CO = GLYOX + HO2 + HO2 + CO : J(15)*2 ; -{495.} C33CO + OH = CO + CO + CO + HO2 : 5.77D-11 ; -{496.} C33CO = CO + HO2 + CO + CO + HO2 : J(15)*2 ; -{497.} HCOCO2H = HO2 + HO2 + CO : J(34) ; -{498.} OH + HCOCO2H = CO + HO2 : 1.23D-11 ; -{499.} HCOCOHCO3 + HO2 = GLYOX + HO2 + OH : KAPHO2*0.44 ; -{500.} HCOCOHCO3 + HO2 = HCOCOHCO3H : KAPHO2*0.56 ; -{501.} HCOCOHCO3 + NO = GLYOX + HO2 + NO2 : KAPNO ; -{502.} HCOCOHCO3 + NO2 = HCOCOHPAN : KFPAN ; -{503.} HCOCOHCO3 + NO3 = GLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{504.} HCOCOHCO3 = GLYOX + HO2 : 1.00D-11*RO2 ; -{505.} MALDIALOOH + OH = HOCOC4DIAL + OH : 1.22D-10 ; -{506.} MALDIALOOH + OH = MALDIALO2 : 1.90D-12*EXP(190/TEMP) ; -{507.} MALDIALOOH = C32OH13CO + CO + OH + HO2 : J(15)*2 ; -{508.} MALDIALOOH = MALDIALO + OH : J(41) ; -{509.} MALDIALO = GLYOX + GLYOX + HO2 : KDEC ; -{510.} HOCOC4DIAL + OH = CO2C4DIAL + HO2 : 3.67D-11 ; -{511.} HOCOC4DIAL = HCOCOHCO3 + HO2 + CO : J(34)+J(15) ; -{512.} HOHOC4DIAL + OH = HOCOC4DIAL + HO2 : 8.13D-11 ; -{513.} HOHOC4DIAL = C32OH13CO + HO2 + HO2 + CO : J(15)*2 ; -{514.} NPHEN1O + NO2 = DNPHEN : 2.08D-12 ; -{515.} NPHEN1O + O3 = NPHEN1O2 : 2.86D-13 ; -{516.} C6H5OOH + OH = C6H5O2 : 3.60D-12 ; -{517.} C6H5OOH = C6H5O + OH : J(41) ; -{518.} NCATECHOL + NO3 = NNCATECO2 : 2.60D-12 ; -{519.} NCATECHOL + OH = NCATECO2 : 3.47D-12 ; -{520.} CATEC1O2 + HO2 = CATEC1OOH : KRO2HO2*0.770 ; -{521.} CATEC1O2 + NO = CATEC1O + NO2 : KRO2NO ; -{522.} CATEC1O2 + NO3 = CATEC1O + NO2 : KRO2NO3 ; -{523.} CATEC1O2 = CATEC1O : 8.80D-13*RO2 ; -{524.} PBZQONE + NO3 = NBZQO2 : 3.00D-13 ; -{525.} PBZQONE + OH = PBZQO2 : 4.6D-12 ; -{526.} PINALOOH + OH = PINALO2 : 2.75D-11 ; -{527.} PINALOOH = PINALO + OH : J(41)+J(15) ; -{528.} PINALNO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.25D-11 ; -{529.} PINALNO3 = PINALO + NO2 : J(55)+J(15) ; -{530.} PINALO = C106O2 : KDEC ; -{531.} PINALOH + OH = PINALO : 2.41D-11 ; -{532.} PINALOH = PINALO + HO2 : J(22) ; -{533.} NC102O2 + HO2 = NC102OOH : KRO2HO2*0.914 ; -{534.} NC102O2 + NO = NC102O + NO2 : KRO2NO ; -{535.} NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; -{536.} NC102O2 = NC102O : 6.70D-15*RO2 ; -{537.} C108OOH + OH = C108O2 : 6.28D-11 ; -{538.} C108OOH = C108O + OH : J(41)+J(35) ; -{539.} C108NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.85D-11 ; -{540.} C108NO3 = C108O + NO2 : J(55)+J(35) ; -{541.} C108O = C717O2 + CH3COCH3 : KDEC ; -{542.} C108OH + OH = C108O : 5.93D-11 ; -{543.} C108OH = C108O + HO2 : J(35) ; -{544.} C89CO2 = C811CO3 : KDEC*0.80 ; -{545.} C89CO2 = C89O2 : KDEC*0.20 ; -{546.} C89CO2H + OH = C89CO2 : 2.69D-11 ; -{547.} C89CO2H = C89CO2 + HO2 : J(15) ; -{548.} C89CO3H + OH = C89CO3 : 3.00D-11 ; -{549.} C89CO3H = C89CO2 + OH : J(41)+J(15) ; -{550.} C89PAN + OH = CH3COCH3 + CO13C4CHO + CO + NO2 : 2.52D-11 ; -{551.} C89PAN = C89CO3 + NO2 : KBPAN ; -{552.} C920CO3H + OH = C920CO3 : 9.16D-12 ; -{553.} C920CO3H = C920O2 + OH : J(41)+J(22) ; -{554.} HOPINONIC + OH = C920O2 : 5.70D-12 ; -{555.} HOPINONIC = C920O2 + HO2 : J(22) ; -{556.} C920PAN + OH = C109OH + CO + NO2 : 5.56D-12 ; -{557.} C920PAN = C920CO3 + NO2 : KBPAN ; -{558.} C920OOH + OH = C920O2 : 2.36D-11 ; -{559.} C920OOH = C920O + OH : J(41)+J(22) ; -{560.} C920O = C921O2 : 4.20D+10*EXP(-3523/TEMP) ; -{561.} C97OOH + OH = C97O2 : 1.05D-11 ; -{562.} C97OOH = C97O + OH : J(41)+J(22) ; -{563.} C97O = C98O2 : KDEC ; -{564.} C97OH + OH = C97O : 7.20D-12 ; -{565.} C97OH = C97O + HO2 : J(22) ; -{566.} C85CO3H + OH = C85CO3 : 1.02D-11 ; -{567.} C85CO3H = C85O2 + OH : J(41)+J(22) ; -{568.} C9PAN2 + OH = C85OOH + CO + NO2 : 6.60D-12 ; -{569.} C9PAN2 = C85CO3 + NO2 : KBPAN ; -{570.} C85OOH + OH = C85O2 : 1.29D-11 ; -{571.} C85OOH = C85O + OH : J(41)+J(22) ; -{572.} C85O = C86O2 : KDEC ; -{573.} CH3COCH2O = CH3CO3 + HCHO : KDEC ; -{574.} HYPERACET + OH = CH3COCH2O2 : 1.90D-12*EXP(190/TEMP) ; -{575.} HYPERACET + OH = MGLYOX + OH : 8.39D-12 ; -{576.} HYPERACET = CH3CO3 + HCHO + OH : J(22) ; -{577.} HYPERACET = CH3COCH2O + OH : J(41) ; -{578.} ACETOL + OH = MGLYOX + HO2 : 1.6D-12*EXP(305/TEMP) ; -{579.} ACETOL = CH3CO3 + HCHO + HO2 : J(22) ; -{580.} MGLYOX = CH3CO3 + CO + HO2 : J(34) ; -{581.} NO3 + MGLYOX = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; -{582.} OH + MGLYOX = CH3CO3 + CO : 1.9D-12*EXP(575/TEMP) ; -{583.} CH3CO2H + OH = CH3O2 : 8.00D-13 ; -{584.} CH3CO3H + OH = CH3CO3 : 3.70D-12 ; -{585.} CH3CO3H = CH3O2 + OH : J(41) ; -{586.} PAN + OH = HCHO + CO + NO2 : 3D-14 ; -{587.} PAN = CH3CO3 + NO2 : KBPAN ; -{588.} C719OOH + OH = C719O2 : 7.06D-11 ; -{589.} C719OOH = C719O + OH : J(41) ; -{590.} C719NO3 + OH = C716OH + NO2 : 1.26D-11 ; -{591.} C719O = C716OH + HO2 : KDEC ; -{592.} C719OH + OH = C719O : 6.72D-11 ; -{593.} HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; -{594.} HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; -{595.} HCOCO3 + HO2 = HO2 + CO + OH : KAPHO2*0.44 ; -{596.} HCOCO3 + NO = HO2 + CO + NO2 : KAPNO ; -{597.} HCOCO3 + NO2 = HO2 + CO + NO3 : KFPAN ; -{598.} HCOCO3 + NO3 = HO2 + CO + NO2 : KRO2NO3*1.74 ; -{599.} HCOCO3 = CO + HO2 : 1.00D-11*0.7*RO2 ; -{600.} HCOCO3 = HCOCO2H : 1.00D-11*0.3*RO2 ; -{601.} NBZFUOOH + OH = NBZFUO2 : 6.18D-12 ; -{602.} NBZFUOOH = NBZFUO + OH : J(41) ; -{603.} NBZFUO = CO14O3CHO + NO2 : KDEC*0.5 ; -{604.} NBZFUO = NBZFUONE + HO2 : KDEC*0.5 ; -{605.} BZFUONOO + CO = CO14O3CHO : 1.20D-15 ; -{606.} BZFUONOO + NO = CO14O3CHO + NO2 : 1.00D-14 ; -{607.} BZFUONOO + NO2 = CO14O3CHO + NO3 : 1.00D-15 ; -{608.} BZFUONOO + SO2 = CO14O3CHO + SO3 : 7.00D-14 ; -{609.} BZFUONOO = CO14O3CHO + H2O2 : 6.00D-18*H2O ; -{610.} BZFUONOO = CO14O3CO2H : 1.00D-17*H2O ; -{611.} HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; -{612.} HCOCH2O2 + NO = NO2 + HCOCH2O : KRO2NO ; -{613.} HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; -{614.} HCOCH2O2 = GLYOX : 2.00D-12*0.2*RO2 ; -{615.} HCOCH2O2 = HCOCH2O : 2.00D-12*0.6*RO2 ; -{616.} HCOCH2O2 = HOCH2CHO : 2.00D-12*0.2*RO2 ; -{617.} BZFUOOH + OH = BZFUO2 : 3.68D-11 ; -{618.} BZFUOOH = BZFUO + OH : J(41) ; -{619.} BZFUO = CO14O3CHO + HO2 : KDEC ; -{620.} BZFUCO + OH = CO14O3CHO + HO2 : 1.78D-11 ; -{621.} BZFUOH + OH = BZFUCO + HO2 : 2.78D-11 ; -{622.} MALANHY + OH = MALANHYO2 : 1.4D-12 ; -{623.} HCOCOHCO3H + OH = HCOCOHCO3 : 7.33D-11 ; -{624.} HCOCOHCO3H = GLYOX + HO2 + OH : J(41) ; -{625.} HCOCOHPAN + OH = GLYOX + CO + NO2 : 6.97D-11 ; -{626.} HCOCOHPAN = HCOCOHCO3 + NO2 : KBPAN ; -{627.} CO2C4DIAL + OH = CO + CO + CO + CO + HO2 : 2.45D-11 ; -{628.} CO2C4DIAL = CO + CO + HO2 + HO2 + CO + CO : J(34)*2 ; -{629.} DNPHEN + NO3 = NDNPHENO2 : 2.25D-15 ; -{630.} DNPHEN + OH = DNPHENO2 : 3.00D-14 ; -{631.} NPHEN1O2 + HO2 = NPHEN1OOH : KRO2HO2*0.770 ; -{632.} NPHEN1O2 + NO = NPHEN1O + NO2 : KRO2NO ; -{633.} NPHEN1O2 + NO3 = NPHEN1O + NO2 : KRO2NO3 ; -{634.} NPHEN1O2 = NPHEN1O : 2.50D-13*RO2 ; -{635.} NNCATECO2 + HO2 = NNCATECOOH : KRO2HO2*0.770 ; -{636.} NNCATECO2 + NO = NNCATECO + NO2 : KRO2NO ; -{637.} NNCATECO2 + NO3 = NNCATECO + NO2 : KRO2NO3 ; -{638.} NNCATECO2 = NNCATECO : 8.00D-13*RO2 ; -{639.} NCATECO2 + HO2 = NCATECOOH : KRO2HO2*0.770 ; -{640.} NCATECO2 + NO = NCATECO + NO2 : KRO2NO ; -{641.} NCATECO2 + NO3 = NCATECO + NO2 : KRO2NO3 ; -{642.} NCATECO2 = NCATECO : 8.00D-13*RO2 ; -{643.} CATEC1OOH + OH = CATEC1O2 : 1.90D-12*EXP(190/TEMP) ; -{644.} CATEC1OOH = CATEC1O + OH : J(41) ; -{645.} NBZQO2 + HO2 = NBZQOOH : KRO2HO2*0.770 ; -{646.} NBZQO2 + NO = NBZQO + NO2 : KRO2NO ; -{647.} NBZQO2 + NO3 = NBZQO + NO2 : KRO2NO3 ; -{648.} NBZQO2 = NBZQO : 8.80D-13*RO2 ; -{649.} PBZQO2 + HO2 = PBZQOOH : KRO2HO2*0.770 ; -{650.} PBZQO2 + NO = PBZQO + NO2 : KRO2NO ; -{651.} PBZQO2 + NO3 = PBZQO + NO2 : KRO2NO3 ; -{652.} PBZQO2 = PBZQCO : 8.80D-13*RO2*0.2 ; -{653.} PBZQO2 = PBZQO : 8.80D-13*RO2*0.6 ; -{654.} PBZQO2 = PBZQOH : 8.80D-13*RO2*0.2 ; -{655.} CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; -{656.} CO235C6CHO + OH = CO235C6CO3 : 6.70D-11 ; -{657.} CO235C6CHO = CHOC3COCO3 + CH3CO3 : J(35) ; -{658.} C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; -{659.} C106O2 + NO = C106NO3 : KRO2NO*0.125 ; -{660.} C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; -{661.} C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; -{662.} C106O2 = C106O : 6.70D-15*0.7*RO2 ; -{663.} C106O2 = C106OH : 6.70D-15*0.3*RO2 ; -{664.} NC102OOH + OH = NC102O2 : 8.03D-12 ; -{665.} NC102OOH = NC102O + OH : J(41) ; -{666.} NC102O = NC71O2 + CH3COCH3 : KDEC ; -{667.} C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; -{668.} C717O2 + NO = C717NO3 : KRO2NO*0.278 ; -{669.} C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; -{670.} C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; -{671.} C717O2 = C717O : 2.50D-13*0.6*RO2 ; -{672.} C717O2 = C717OH : 2.50D-13*0.2*RO2 ; -{673.} C717O2 = CO235C6CHO : 2.50D-13*0.2*RO2 ; -{674.} C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; -{675.} C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; -{676.} C811CO3 + HO2 = PINIC + O3 : KAPHO2*0.15 ; -{677.} C811CO3 + NO = C811O2 + NO2 : KAPNO ; -{678.} C811CO3 + NO2 = C811PAN : KFPAN ; -{679.} C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; -{680.} C811CO3 = C811O2 : 1.00D-11*RO2*0.7 ; -{681.} C811CO3 = PINIC : 1.00D-11*RO2*0.3 ; -{682.} C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; -{683.} C89O2 + NO = C89NO3 : KRO2NO*0.104 ; -{684.} C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; -{685.} C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; -{686.} C89O2 = C89O : 6.70D-15*RO2*0.7 ; -{687.} C89O2 = C89OH : 6.70D-15*RO2*0.3 ; -{688.} CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2*KNO3AL*5.5 ; -{689.} CO13C4CHO + OH = CHOC3COCO3 : 1.33D-10 ; -{690.} CO13C4CHO = CHOC3COO2 + CO + HO2 : J(15)*2 ; -{691.} C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; -{692.} C921O2 + NO = C921O + NO2 : KRO2NO ; -{693.} C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; -{694.} C921O2 = C921O : 6.70D-15*RO2 ; -{695.} C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; -{696.} C98O2 + NO = C98NO3 : KRO2NO*0.118 ; -{697.} C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; -{698.} C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; -{699.} C98O2 = C98O : 6.70D-15*0.7*RO2 ; -{700.} C98O2 = C98OH : 6.70D-15*0.3*RO2 ; -{701.} C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; -{702.} C86O2 + NO = C86O + NO2 : KRO2NO ; -{703.} C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; -{704.} C86O2 = C86O : 6.70D-15*RO2 ; -{705.} C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; -{706.} C716OH + OH = CO235C6CHO + HO2 : 8.92D-11*0.232 ; -{707.} C716OH + OH = H3C25C6CO3 : 8.92D-11*0.768 ; -{708.} C716OH = H3C25C6O2 + CO + HO2 : J(15) ; -{709.} HCOCO3H = HO2 + CO + OH : J(41)+J(15) ; -{710.} OH + HCOCO3H = HCOCO3 : 1.58D-11 ; -{711.} CO14O3CHO + NO3 = CO + HCOCH2O2 + HNO3 : KNO3AL*8.0 ; -{712.} CO14O3CHO + OH = CO + HCOCH2O2 : 3.44D-11 ; -{713.} CO14O3CHO = HO2 + CO + HCOCH2O2 : J(34) ; -{714.} NBZFUONE + OH = BZFUCO + NO2 : 1.16D-12 ; -{715.} CO14O3CO2H + OH = HCOCH2O2 : 2.19D-11 ; -{716.} HCOCH2OOH + OH = GLYOX + OH : 2.91D-11 ; -{717.} HCOCH2OOH + OH = HCOCH2O2 : 1.90D-12*EXP(190/TEMP) ; -{718.} HCOCH2OOH = HCOCH2O + OH : J(41) ; -{719.} HCOCH2OOH = HO2 + CO + HCHO + OH : J(15) ; -{720.} HCOCH2O = HCHO + CO + HO2 : KDEC ; -{721.} HOCH2CHO + NO3 = HOCH2CO3 + HNO3 : KNO3AL ; -{722.} HOCH2CHO + OH = GLYOX + HO2 : 1.00D-11*0.200 ; -{723.} HOCH2CHO + OH = HOCH2CO3 : 1.00D-11*0.800 ; -{724.} HOCH2CHO = HO2 + HCHO + HO2 + CO : J(15) ; -{725.} MALANHYO2 + HO2 = MALANHYOOH : KRO2HO2*0.625 ; -{726.} MALANHYO2 + NO = MALANHYO + NO2 : KRO2NO ; -{727.} MALANHYO2 + NO3 = MALANHYO + NO2 : KRO2NO3 ; -{728.} MALANHYO2 = MALANHY2OH : 8.80D-13*0.2*RO2 ; -{729.} MALANHYO2 = MALANHYO : 8.80D-13*0.6*RO2 ; -{730.} MALANHYO2 = MALNHYOHCO : 8.80D-13*0.2*RO2 ; -{731.} NDNPHENO2 + HO2 = NDNPHENOOH : KRO2HO2*0.770 ; -{732.} NDNPHENO2 + NO = NDNPHENO + NO2 : KRO2NO ; -{733.} NDNPHENO2 + NO3 = NDNPHENO + NO2 : KRO2NO3 ; -{734.} NDNPHENO2 = NDNPHENO : 8.00D-13*RO2 ; -{735.} DNPHENO2 + HO2 = DNPHENOOH : KRO2HO2*0.770 ; -{736.} DNPHENO2 + NO = DNPHENO + NO2 : KRO2NO ; -{737.} DNPHENO2 + NO3 = DNPHENO + NO2 : KRO2NO3 ; -{738.} DNPHENO2 = DNPHENO : 8.00D-13*RO2 ; -{739.} NPHEN1OOH + OH = NPHEN1O2 : 9.00D-13 ; -{740.} NPHEN1OOH = NPHEN1O + OH : J(41) ; -{741.} NNCATECOOH + OH = NNCATECO2 : 1.90D-12*EXP(190/TEMP) ; -{742.} NNCATECOOH = NNCATECO + OH : J(41) ; -{743.} NNCATECO = NC4DCO2H + HCOCO2H + NO2 : KDEC ; -{744.} NCATECOOH + OH = NCATECO2 : 1.90D-12*EXP(190/TEMP) ; -{745.} NCATECOOH = NCATECO + OH : J(41) ; -{746.} NCATECO = NC4DCO2H + HCOCO2H + HO2 : KDEC ; -{747.} NBZQOOH + OH = NBZQO2 : 6.68D-11 ; -{748.} NBZQOOH = NBZQO + OH : J(41) ; -{749.} NBZQO = C6CO4DB + NO2 : KDEC ; -{750.} PBZQOOH + OH = PBZQCO + OH : 1.23D-10 ; -{751.} PBZQOOH = PBZQO + OH : J(41) ; -{752.} PBZQO = C5CO2OHCO3 : KDEC ; -{753.} PBZQCO + OH = C5CO2OHCO3 : 6.07D-11 ; -{754.} PBZQOH + OH = PBZQCO + HO2 : 9.18D-11 ; -{755.} CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; -{756.} CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; -{757.} CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; -{758.} CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; -{759.} CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; -{760.} CO235C6CO3 = CO235C6O2 : 1.00D-11*RO2 ; -{761.} CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; -{762.} CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; -{763.} CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; -{764.} CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; -{765.} CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; -{766.} CHOC3COCO3 = CHOC3COO2 : 1.00D-11*RO2 ; -{767.} C106OOH + OH = C106O2 : 8.01D-11 ; -{768.} C106OOH = C106O + OH : J(41)+J(15) ; -{769.} C106NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 7.03D-11 ; -{770.} C106NO3 = C106O + NO2 : J(55)+J(15) ; -{771.} C106O = C716O2 + CH3COCH3 : KDEC ; -{772.} C106OH + OH = C106O : 7.66D-11 ; -{773.} C106OH = C106O + HO2 : J(15) ; -{774.} NC71O2 + HO2 = NC71OOH : KRO2HO2*0.820 ; -{775.} NC71O2 + NO = NC71O + NO2 : KRO2NO ; -{776.} NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; -{777.} NC71O2 = NC71O : 2.50D-13*RO2 ; -{778.} C717OOH + OH = CO235C6CHO + OH : 2.00D-10 ; -{779.} C717OOH = C717O + OH : J(41)+J(35) ; -{780.} C717NO3 + OH = CO235C6CHO + NO2 : 2.23D-11 ; -{781.} C717NO3 = C717O + NO2 : J(54)+J(35) ; -{782.} C717O = CO235C6CHO + HO2 : KROSEC*O2 ; -{783.} C717OH + OH = CO235C6CHO + HO2 : 1.26D-10 ; -{784.} C717OH = C717O + HO2 : J(35) ; -{785.} C811CO3H + OH = C811CO3 : 1.04D-11 ; -{786.} C811CO3H = C811O2 + OH : J(41) ; -{787.} C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; -{788.} C811O2 + NO = C811NO3 : KRO2NO*0.138 ; -{789.} C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; -{790.} C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; -{791.} C811O2 = C721CHO : 1.30D-12*RO2*0.2 ; -{792.} C811O2 = C811O : 1.30D-12*RO2*0.6 ; -{793.} C811O2 = C811OH : 1.30D-12*RO2*0.2 ; -{794.} PINIC + OH = C811O2 : 7.29D-12 ; -{795.} C811PAN + OH = C721CHO + CO + NO2 : 6.77D-12 ; -{796.} C811PAN = C811CO3 + NO2 : KBPAN ; -{797.} C89OOH + OH = C89O2 : 3.61D-11 ; -{798.} C89OOH = C89O + OH : J(41)+J(15) ; -{799.} C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56D-11 ; -{800.} C89NO3 = C89O + NO2 : J(55)+J(15) ; -{801.} C89O = C810O2 : 2.70D+14*EXP(-6643/TEMP) ; -{802.} C89OH + OH = C89O : 2.86D-11 ; -{803.} C89OH = C89O + HO2 : J(15) ; -{804.} CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; -{805.} CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; -{806.} CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; -{807.} CHOC3COO2 = CHOC3COO : 2.00D-12*RO2 ; -{808.} C921OOH + OH = C921O2 : 1.29D-11 ; -{809.} C921OOH = C921O + OH : J(41)+J(22) ; -{810.} C921O = C922O2 : KDEC ; -{811.} C98OOH + OH = C98O2 : 2.05D-11 ; -{812.} C98OOH = C98O + OH : J(41)+J(35) ; -{813.} C98NO3 + OH = CH3COCH3 + C614CO + NO2 : 5.37D-12 ; -{814.} C98NO3 = C98O + NO2 : J(55)+J(35) ; -{815.} C98O = C614O2 + CH3COCH3 : KDEC ; -{816.} C98OH + OH = C98O : 1.69D-11 ; -{817.} C98OH = C98O + HO2 : J(35) ; -{818.} C86OOH + OH = C86O2 : 3.45D-11 ; -{819.} C86OOH = C86O + OH : J(41)+J(15) ; -{820.} C86O = C511O2 + CH3COCH3 : KDEC ; -{821.} H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; -{822.} H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; -{823.} H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; -{824.} H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; -{825.} H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; -{826.} H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; -{827.} H3C25C6CO3 = H3C25C6O2 : 1.00D-11*RO2*0.7 ; -{828.} H3C25C6CO3 = H3C25CCO2H : 1.00D-11*RO2*0.3 ; -{829.} H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; -{830.} H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; -{831.} H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; -{832.} H3C25C6O2 = H3C25C5CHO : 2.00D-12*RO2*0.2 ; -{833.} H3C25C6O2 = H3C25C6O : 2.00D-12*RO2*0.6 ; -{834.} H3C25C6O2 = H3C25C6OH : 2.00D-12*RO2*0.2 ; -{835.} HOCH2CO3 + HO2 = HO2 + HCHO + OH : KAPHO2*0.44 ; -{836.} HOCH2CO3 + HO2 = HOCH2CO2H + O3 : KAPHO2*0.15 ; -{837.} HOCH2CO3 + HO2 = HOCH2CO3H : KAPHO2*0.41 ; -{838.} HOCH2CO3 + NO = NO2 + HO2 + HCHO : KAPNO ; -{839.} HOCH2CO3 + NO2 = PHAN : KFPAN ; -{840.} HOCH2CO3 + NO3 = NO2 + HO2 + HCHO : KRO2NO3*1.74 ; -{841.} HOCH2CO3 = HCHO + HO2 : 1.00D-11*0.7*RO2 ; -{842.} HOCH2CO3 = HOCH2CO2H : 1.00D-11*0.3*RO2 ; -{843.} MALANHYOOH + OH = MALNHYOHCO + OH : 4.66D-11 ; -{844.} MALANHYOOH = MALANHYO + OH : J(41) ; -{845.} MALANHYO = HCOCOHCO3 : KDEC ; -{846.} MALANHY2OH + OH = MALNHYOHCO + HO2 : 2.55D-11 ; -{847.} MALNHYOHCO + OH = CO + CO + CO + HO2 : 5.68D-12 ; -{848.} NDNPHENOOH + OH = NDNPHENO2 : 1.90D-12*EXP(190/TEMP) ; -{849.} NDNPHENOOH = NDNPHENO + OH : J(41) ; -{850.} NDNPHENO = NC4DCO2H + HNO3 + CO + CO + NO2 : KDEC ; -{851.} DNPHENOOH + OH = DNPHENO2 : 1.90D-12*EXP(190/TEMP) ; -{852.} DNPHENOOH = DNPHENO + OH : J(41) ; -{853.} DNPHENO = NC4DCO2H + HCOCO2H + NO2 : KDEC ; -{854.} NC4DCO2H + OH = NC4DCO2 : 1.90D-12*EXP(190/TEMP) ; -{855.} C6CO4DB + OH = CO + CO + HO2 + CO + C33CO : 7.70D-11 ; -{856.} C6CO4DB = C4CO2DBCO3 + HO2 + CO : J(34)*2 ; -{857.} C5CO2OHCO3 + HO2 = C5COOHCO3H : KAPHO2*0.56 ; -{858.} C5CO2OHCO3 + HO2 = HOCOC4DIAL + HO2 + CO + OH : KAPHO2*0.44 ; -{859.} C5CO2OHCO3 + NO = HOCOC4DIAL + HO2 + CO + NO2 : KAPNO ; -{860.} C5CO2OHCO3 + NO2 = C5CO2OHPAN : KFPAN ; -{861.} C5CO2OHCO3 + NO3 = HOCOC4DIAL + HO2 + CO + NO2 : KRO2NO3*1.74 ; -{862.} C5CO2OHCO3 = HOCOC4DIAL + HO2 + CO : 1.00D-11*RO2 ; -{863.} C235C6CO3H + OH = CO235C6CO3 : 4.75D-12 ; -{864.} C235C6CO3H = CO235C6O2 + OH : J(41)+J(35) ; -{865.} CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; -{866.} CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; -{867.} CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; -{868.} CO235C6O2 = CO235C6O : 2.00D-12*RO2 ; -{869.} C7PAN3 + OH = CO235C5CHO + CO + NO2 : 8.83D-13 ; -{870.} C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; -{871.} CHOC3COOOH + OH = CHOC3COCO3 : 7.55D-11 ; -{872.} CHOC3COOOH = CHOC3COO2 + OH : J(41)+J(22)+J(15) ; -{873.} CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19D-11 ; -{874.} CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; -{875.} C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; -{876.} C716O2 + NO = C716O + NO2 : KRO2NO ; -{877.} C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; -{878.} C716O2 = C716O : 8.80D-13*0.6*RO2 ; -{879.} C716O2 = C716OH : 8.80D-13*0.2*RO2 ; -{880.} C716O2 = CO235C6CHO : 8.80D-13*0.2*RO2 ; -{881.} NC71OOH + OH = NC71O2 : 3.25D-11 ; -{882.} NC71OOH = NC71O + OH : J(41) ; -{883.} NC71O = CO235C6CHO + NO2 : 4.00D+04 ; -{884.} NC71O = NC71CO + HO2 : KROSEC*O2 ; -{885.} C811OOH + OH = C721CHO + OH : 1.70D-11 ; -{886.} C811OOH = C811O + OH : J(41) ; -{887.} C811NO3 + OH = C721CHO + NO2 : 3.29D-12 ; -{888.} C811NO3 = C811O + NO2 : J(53) ; -{889.} C811O = C812O2 : KDEC ; -{890.} C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; -{891.} C721CHO + OH = C721CO3 : 2.63D-11 ; -{892.} C721CHO = C721O2 + CO + HO2 : J(15) ; -{893.} C811OH + OH = C721CHO + HO2 : 7.89D-12 ; -{894.} C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; -{895.} C810O2 + NO = C810NO3 : KRO2NO*0.104 ; -{896.} C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; -{897.} C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; -{898.} C810O2 = C810O : 6.70D-15*RO2*0.7 ; -{899.} C810O2 = C810OH : 6.70D-15*RO2*0.3 ; -{900.} C413COOOH + OH = CHOC3COO2 : 8.33D-11 ; -{901.} C413COOOH = CHOC3COO + OH : J(41)+J(22)+J(15) ; -{902.} CHOC3COO = HCOCH2CO3 + HCHO : KDEC ; -{903.} C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; -{904.} C922O2 + NO = C922O + NO2 : KRO2NO ; -{905.} C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; -{906.} C922O2 = C922O : 6.70D-15*RO2 ; -{907.} C614CO + OH = CO235C5CHO + HO2 : 3.22D-12 ; -{908.} C614CO = BIACETO2 + HOCH2CO3 : J(22) ; -{909.} C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; -{910.} C614O2 + NO = C614NO3 : KRO2NO*0.098 ; -{911.} C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; -{912.} C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; -{913.} C614O2 = C614CO : 8.80D-13*0.2*RO2 ; -{914.} C614O2 = C614O : 8.80D-13*0.6*RO2 ; -{915.} C614O2 = C614OH : 8.80D-13*0.2*RO2 ; -{916.} C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; -{917.} C511O2 + NO = C511O + NO2 : KRO2NO ; -{918.} C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; -{919.} C511O2 = C511O : 8.80D-13*RO2 ; -{920.} H3C25CCO2H + OH = H3C25C6O2 : 2.39D-11 ; -{921.} H3C25CCO2H = H3C25C6O2 + HO2 : J(22)*2 ; -{922.} H3C25CCO3H + OH = H3C25C6CO3 : 2.70D-11 ; -{923.} H3C25CCO3H = H3C25C6O2 + OH : J(41)+J(22)*2 ; -{924.} H3C25C6PAN + OH = H3C25C5CHO + CO + NO2 : 2.29D-11 ; -{925.} H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; -{926.} H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23D-11 ; -{927.} H3C25C6OOH = H3C25C6O + OH : J(41)+J(22)*2 ; -{928.} H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; -{929.} H3C25C5CHO + OH = H3C2C4CO3 + CO : 3.55D-11 ; -{930.} H3C25C5CHO = H3C2C4CO3 + CO + HO2 : J(34) ; -{931.} H3C25C6OH + OH = C614CO + HO2 : 2.54D-11*0.890 ; -{932.} H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54D-11*0.110 ; -{933.} H3C25C6OH = HMVKAO2 + HOCH2CO3 : J(22)*2 ; -{934.} HOCH2CO2H + OH = HCHO + HO2 : 2.73D-12 ; -{935.} HOCH2CO3H + OH = HOCH2CO3 : 6.19D-12 ; -{936.} HOCH2CO3H = HCHO + HO2 + OH : J(41) ; -{937.} PHAN + OH = HCHO + CO + NO2 : 1.12D-12 ; -{938.} PHAN = HOCH2CO3 + NO2 : KBPAN ; -{939.} NC4DCO2 = MALANHY + NO2 : KDEC ; -{940.} C4CO2DBCO3 + HO2 = C4CO2DCO3H : KAPHO2*0.56 ; -{941.} C4CO2DBCO3 + HO2 = HO2 + CO + C33CO + OH : KAPHO2*0.44 ; -{942.} C4CO2DBCO3 + NO = HO2 + CO + C33CO + NO2 : KAPNO ; -{943.} C4CO2DBCO3 + NO2 = C4CO2DBPAN : KFPAN ; -{944.} C4CO2DBCO3 + NO3 = HO2 + CO + C33CO + NO2 : KRO2NO3*1.74 ; -{945.} C4CO2DBCO3 = HO2 + CO + C33CO : 1.00D-11*RO2 ; -{946.} C5COOHCO3H + OH = C5CO2OHCO3 : 8.01D-11 ; -{947.} C5COOHCO3H = HOCOC4DIAL + HO2 + CO + OH : J(41) ; -{948.} C5CO2OHPAN + OH = HOCOC4DIAL + CO + CO + NO2 : 7.66D-11 ; -{949.} C5CO2OHPAN = C5CO2OHCO3 + NO2 : KBPAN ; -{950.} CO235C6OOH + OH = CO235C6O2 : 1.01D-11 ; -{951.} CO235C6OOH = CO235C6O + OH : J(41)+J(35) ; -{952.} CO235C6O = CO23C4CO3 + HCHO : KDEC ; -{953.} CO235C5CHO + NO3 = CO23C4CO3 + CO + HNO3 : KNO3AL*5.5 ; -{954.} CO235C5CHO + OH = CO23C4CO3 + CO : 1.33D-11 ; -{955.} CO235C5CHO = CO23C4CO3 + CO + HO2 : J(34) ; -{956.} C4CODIAL + NO3 = C312COCO3 + HNO3 : 2*KNO3AL*4.0 ; -{957.} C4CODIAL + OH = C312COCO3 : 3.39D-11 ; -{958.} C4CODIAL = CHOCOCH2O2 + HO2 + CO : J(15) ; -{959.} C4CODIAL = HCOCH2CO3 + HO2 + CO : J(34) ; -{960.} C716OOH + OH = CO235C6CHO + OH : 1.20D-10 ; -{961.} C716OOH = C716O + OH : J(41)+J(15) ; -{962.} C716O = CO13C4CHO + CH3CO3 : KDEC ; -{963.} NC71CO + OH = NC72O2 : 1.25D-12 ; -{964.} NC71CO = CO235C6CO3 + NO2 : J(55) ; -{965.} C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; -{966.} C812O2 + NO = C812O + NO2 : KRO2NO ; -{967.} C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; -{968.} C812O2 = C812O : 9.20D-14*RO2*0.7 ; -{969.} C812O2 = C812OH : 9.20D-14*RO2*0.3 ; -{970.} C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; -{971.} C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; -{972.} C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; -{973.} C721CO3 + NO = C721O2 + NO2 : KAPNO ; -{974.} C721CO3 + NO2 = C721PAN : KFPAN ; -{975.} C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; -{976.} C721CO3 = C721O2 : 1.00D-11*RO2*0.7 ; -{977.} C721CO3 = NORPINIC : 1.00D-11*RO2*0.3 ; -{978.} C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; -{979.} C721O2 + NO = C721O + NO2 : KRO2NO ; -{980.} C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; -{981.} C721O2 = C721O : 1.30D-12*RO2 ; -{982.} C810OOH + OH = C810O2 : 8.35D-11 ; -{983.} C810OOH = C810O + OH : J(41)+J(15) ; -{984.} C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96D-11 ; -{985.} C810NO3 = C810O + NO2 : J(55)+J(15) ; -{986.} C810O = CH3COCH3 + C514O2 : 2.70D+14*EXP(-6643/TEMP) ; -{987.} C810OH + OH = C810O : 8.00D-11 ; -{988.} C810OH = C810O + HO2 : J(15) ; -{989.} HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; -{990.} HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; -{991.} HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; -{992.} HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; -{993.} HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; -{994.} HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{995.} HCOCH2CO3 = HCOCH2CO2H : 1.00D-11*0.3*RO2 ; -{996.} HCOCH2CO3 = HCOCH2O2 : 1.00D-11*0.7*RO2 ; -{997.} C922OOH + OH = C922O2 : 1.51D-11 ; -{998.} C922OOH = C922O + OH : J(41)+J(22) ; -{999.} C922O = CH3COCH3 + C621O2 : KDEC ; -{1000.} BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; -{1001.} BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; -{1002.} BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; -{1003.} BIACETO2 = BIACETO : 2.00D-12*0.6*RO2 ; -{1004.} BIACETO2 = BIACETOH : 2.00D-12*0.2*RO2 ; -{1005.} BIACETO2 = CO23C3CHO : 2.00D-12*0.2*RO2 ; -{1006.} C614OOH + OH = C614CO + OH : 8.69D-11 ; -{1007.} C614OOH = C614O + OH : J(41)+J(35) ; -{1008.} C614NO3 + OH = C614CO + NO2 : 71.11D-12 ; -{1009.} C614NO3 = C614O + NO2 : J(35) ; -{1010.} C614O = CO23C4CHO + HCHO + HO2 : KDEC ; -{1011.} C614OH + OH = C614CO + HO2 : 3.78D-11 ; -{1012.} C614OH = C614O + HO2 : J(35) ; -{1013.} C511OOH + OH = C511O2 : 7.49D-11 ; -{1014.} C511OOH = C511O + OH : J(41)+J(15) ; -{1015.} C511O = CH3CO3 + HCOCH2CHO : KDEC ; -{1016.} H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; -{1017.} H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; -{1018.} H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; -{1019.} H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; -{1020.} H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; -{1021.} H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; -{1022.} H3C2C4CO3 = H3C2C4CO2H : 1.00D-11*RO2*0.3 ; -{1023.} H3C2C4CO3 = HMVKAO2 : 1.00D-11*RO2*0.7 ; -{1024.} HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; -{1025.} HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; -{1026.} HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; -{1027.} HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; -{1028.} HMVKAO2 = CO2H3CHO : 2.00D-12*0.2*RO2 ; -{1029.} HMVKAO2 = HMVKAO : 2.00D-12*0.6*RO2 ; -{1030.} HMVKAO2 = HO12CO3C4 : 2.00D-12*0.2*RO2 ; -{1031.} C4CO2DCO3H + OH = C4CO2DBCO3 : 3.06D-11 ; -{1032.} C4CO2DCO3H = HO2 + CO + C33CO + OH : J(41)+J(34) ; -{1033.} C4CO2DBPAN + OH = C33CO + CO + NO2 : 2.74D-11 ; -{1034.} C4CO2DBPAN = C4CO2DBCO3 + NO2 : KBPAN ; -{1035.} CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; -{1036.} CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; -{1037.} CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; -{1038.} CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; -{1039.} CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; -{1040.} CO23C4CO3 = BIACETO2 : 1.00D-11*RO2 ; -{1041.} C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; -{1042.} C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; -{1043.} C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; -{1044.} C312COCO3 + NO2 = C312COPAN : KFPAN ; -{1045.} C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{1046.} C312COCO3 = CHOCOCH2O2 : 1.00D-11*RO2 ; -{1047.} CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; -{1048.} CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; -{1049.} CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; -{1050.} CHOCOCH2O2 = CHOCOCH2O : 2.00D-12*RO2 ; -{1051.} NC72O2 + HO2 = NC72OOH : KRO2HO2*0.820 ; -{1052.} NC72O2 + NO = NC72O + NO2 : KRO2NO ; -{1053.} NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; -{1054.} NC72O2 = NC72O : 8.80D-13*RO2 ; -{1055.} C812OOH + OH = C812O2 : 1.09D-11 ; -{1056.} C812OOH = C812O + OH : J(41) ; -{1057.} C812O = C813O2 : KDEC ; -{1058.} C812OH + OH = C812O : 7.42D-12 ; -{1059.} C721CO3H + OH = C721CO3 : 9.65D-12 ; -{1060.} C721CO3H = C721O2 + OH : J(41) ; -{1061.} NORPINIC + OH = C721O2 : 6.57D-12 ; -{1062.} C721PAN + OH = C721OOH + CO + NO2 : 2.96D-12 ; -{1063.} C721PAN = C721CO3 + NO2 : KBPAN ; -{1064.} C721OOH + OH = C721O2 : 1.27D-11 ; -{1065.} C721OOH = C721O + OH : J(41) ; -{1066.} C721O = C722O2 : KDEC ; -{1067.} C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; -{1068.} C514O2 + NO = C514NO3 : KRO2NO*0.129 ; -{1069.} C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; -{1070.} C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; -{1071.} C514O2 = C514O : 2.50D-13*RO2*0.6 ; -{1072.} C514O2 = C514OH : 2.50D-13*RO2*0.2 ; -{1073.} C514O2 = CO13C4CHO : 2.50D-13*RO2*0.2 ; -{1074.} HCOCH2CO2H = HCOCH2O2 + HO2 : J(15) ; -{1075.} OH + HCOCH2CO2H = HCOCH2O2 : 2.14D-11 ; -{1076.} HCOCH2CO3H = HCOCH2O2 + OH : J(41)+J(15) ; -{1077.} OH + HCOCH2CO3H = HCOCH2CO3 : 2.49D-11 ; -{1078.} C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; -{1079.} OH + C3PAN2 = GLYOX + CO + NO2 : 2.10D-11 ; -{1080.} C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; -{1081.} C621O2 + NO = C621O + NO2 : KRO2NO ; -{1082.} C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; -{1083.} C621O2 = C621O : 8.80D-13*RO2 ; -{1084.} BIACETOOH = BIACETO + OH : J(41)+J(35) ; -{1085.} OH + BIACETOOH = BIACETO2 : 1.90D-12*EXP(190/TEMP) ; -{1086.} OH + BIACETOOH = CO23C3CHO + OH : 5.99D-12 ; -{1087.} BIACETO = CH3CO3 + HCHO + CO : KDEC ; -{1088.} BIACETOH = CH3CO3 + HOCH2CO3 : J(35) ; -{1089.} OH + BIACETOH = CO23C3CHO + HO2 : 2.69D-12 ; -{1090.} CO23C3CHO = CH3CO3 + CO + CO + HO2 : J(34) ; -{1091.} CO23C3CHO = CH3CO3 + HCOCO : J(35) ; -{1092.} NO3 + CO23C3CHO = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; -{1093.} OH + CO23C3CHO = CH3CO3 + CO + CO : 1.23D-11 ; -{1094.} CO23C4CHO = BIACETO2 + HO2 + CO : J(15) ; -{1095.} CO23C4CHO = CH3CO3 + HCOCH2CO3 : J(35) ; -{1096.} NO3 + CO23C4CHO = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -{1097.} OH + CO23C4CHO = CO23C4CO3 : 6.65D-11 ; -{1098.} HCOCH2CHO = HCOCH2O2 + HO2 + CO : J(15)*2 ; -{1099.} NO3 + HCOCH2CHO = HCOCH2CO3 + HNO3 : 2*KNO3AL*2.4 ; -{1100.} OH + HCOCH2CHO = HCOCH2CO3 : 4.29D-11 ; -{1101.} H3C2C4CO2H + OH = HMVKAO2 : 2.34D-11 ; -{1102.} H3C2C4CO2H = HMVKAO2 + HO2 : J(22) ; -{1103.} H3C2C4CO3H + OH = H3C2C4CO3 : 2.65D-11 ; -{1104.} H3C2C4CO3H = HMVKAO2 + OH : J(41)+J(22) ; -{1105.} H3C2C4PAN + OH = CO2H3CHO + CO + NO2 : 7.60D-12 ; -{1106.} H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; -{1107.} HMVKAOOH = HMVKAO + OH : J(41) ; -{1108.} OH + HMVKAOOH = CO2H3CHO + OH : 5.77D-11 ; -{1109.} HMVKANO3 = HMVKAO + NO2 : J(56)*0.91 ; -{1110.} OH + HMVKANO3 = CO2H3CHO + NO2 : 2.23D-12 ; -{1111.} HMVKAO = MGLYOX + HCHO + HO2 : KDEC ; -{1112.} CO2H3CHO = MGLYOX + CO + HO2 + HO2 : J(15) ; -{1113.} NO3 + CO2H3CHO = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; -{1114.} OH + CO2H3CHO = CO2H3CO3 : 2.45D-11 ; -{1115.} HO12CO3C4 = CH3CO3 + HOCH2CHO + HO2 : J(22) ; -{1116.} OH + HO12CO3C4 = BIACETOH + HO2 : 1.88D-11 ; -{1117.} CO23C4CO3H = BIACETO2 + OH : J(41)+J(15) ; -{1118.} OH + CO23C4CO3H = CO23C4CO3 : 4.23D-12 ; -{1119.} C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; -{1120.} OH + C5PAN9 = CO23C3CHO + CO + NO2 : 3.12D-13 ; -{1121.} C312COCO3H + OH = C312COCO3 : 1.63D-11 ; -{1122.} C312COCO3H = CHOCOCH2O2 + OH : J(41)+J(34) ; -{1123.} C312COPAN + OH = C33CO + CO + NO2 : 1.27D-11 ; -{1124.} C312COPAN = C312COCO3 + NO2 : KBPAN ; -{1125.} ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41D-11 ; -{1126.} ALCOCH2OOH = CHOCOCH2O + OH : J(41)+J(34) ; -{1127.} CHOCOCH2O = HCHO + HCOCO : KDEC ; -{1128.} NC72OOH + OH = NC72O2 : 1.85D-11 ; -{1129.} NC72OOH = NC72O + OH : J(41) ; -{1130.} NC72O = NC61CO3 : KDEC ; -{1131.} C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; -{1132.} C813O2 + NO = C813NO3 : KRO2NO*0.104 ; -{1133.} C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; -{1134.} C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; -{1135.} C813O2 = C813O : 6.70D-15*RO2*0.7 ; -{1136.} C813O2 = C813OH : 6.70D-15*RO2*0.3 ; -{1137.} C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; -{1138.} C722O2 + NO = C722O + NO2 : KRO2NO ; -{1139.} C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; -{1140.} C722O2 = C722O : 6.70D-15*RO2 ; -{1141.} C514OOH + OH = CO13C4CHO + OH : 1.10D-10 ; -{1142.} C514OOH = C514O + OH : J(41)+J(15)*2 ; -{1143.} C514NO3 + OH = CO13C4CHO + NO2 : 4.33D-11 ; -{1144.} C514NO3 = C514O + NO2 : J(54)+J(15)*2 ; -{1145.} C514O = CO13C4CHO + HO2 : 1.80D-14*EXP(-260/TEMP)*O2 ; -{1146.} C514OH + OH = CO13C4CHO + HO2 : 6.99D-11 ; -{1147.} C514OH = C514O + HO2 : J(15)*2 ; -{1148.} C621OOH + OH = C621O2 : 1.00D-10 ; -{1149.} C621OOH = C621O + OH : J(41)+J(22) ; -{1150.} C621O = HCHO + H1C23C4CHO + HO2 : KDEC ; -{1151.} CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; -{1152.} CO2H3CO3 + HO2 = MGLYOX + HO2 + OH : KAPHO2*0.44 ; -{1153.} CO2H3CO3 + NO = MGLYOX + HO2 + NO2 : KAPNO ; -{1154.} CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; -{1155.} CO2H3CO3 + NO3 = MGLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{1156.} CO2H3CO3 = MGLYOX + HO2 : 1.00D-11*RO2 ; -{1157.} NC61CO3 + HO2 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; -{1158.} NC61CO3 + HO2 = NC61CO3H : KAPHO2*0.56 ; -{1159.} NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; -{1160.} NC61CO3 + NO2 = NC6PAN1 : KFPAN ; -{1161.} NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; -{1162.} NC61CO3 = CO235C5CHO + NO2 : 1.00D-11*RO2 ; -{1163.} C813OOH + OH = C813O2 : 1.86D-11 ; -{1164.} C813OOH = C813O + OH : J(41)+J(34) ; -{1165.} C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82D-12 ; -{1166.} C813NO3 = C813O + NO2 : J(55)+J(34) ; -{1167.} C813O = CH3COCH3 + C516O2 : KDEC ; -{1168.} C813OH + OH = C813O : 1.75D-11 ; -{1169.} C813OH = C813O + HO2 : J(34) ; -{1170.} C722OOH + OH = C722O2 : 3.31D-11 ; -{1171.} C722OOH = C722O + OH : J(41) ; -{1172.} C722O = CH3COCH3 + C44O2 : KDEC ; -{1173.} H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; -{1174.} H1C23C4CHO + OH = H1C23C4CO3 : 2.37D-11 ; -{1175.} H1C23C4CHO = H1C23C4O2 + CO + HO2 : J(15) ; -{1176.} H1C23C4CHO = HCOCH2CO3 + HOCH2CO3 : J(35) ; -{1177.} CO2H3CO3H = CH3CO3 + HO2 + HCOCO3H : J(22) ; -{1178.} CO2H3CO3H = MGLYOX + HO2 + OH : J(41) ; -{1179.} OH + CO2H3CO3H = CO2H3CO3 : 7.34D-12 ; -{1180.} C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; -{1181.} OH + C4PAN6 = MGLYOX + CO + NO2 : 3.74D-12 ; -{1182.} NC61CO3H + OH = NC61CO3 : 1.68D-11 ; -{1183.} NC61CO3H = CO235C5CHO + NO2 + OH : J(41) ; -{1184.} NC6PAN1 + OH = CO235C5CHO + CO + NO2 + NO2 : 1.32D-11 ; -{1185.} NC6PAN1 = NC61CO3 + NO2 : KBPAN ; -{1186.} CO13C3CO2H + OH = HCOCH2CO3 : 6.69D-11 ; -{1187.} CO13C3CO2H = HCOCH2CO3 + HO2 : J(34)+J(15) ; -{1188.} C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; -{1189.} C516O2 + NO = C516O + NO2 : KRO2NO ; -{1190.} C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; -{1191.} C516O2 = C516O : 8.8D-13*RO2 ; -{1192.} C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; -{1193.} C44O2 + NO = C44O + NO2 : KRO2NO ; -{1194.} C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; -{1195.} C44O2 = C44O : 8.80D-13*RO2 ; -{1196.} H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; -{1197.} H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; -{1198.} H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; -{1199.} H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; -{1200.} H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; -{1201.} H1C23C4CO3 = H1C23C4O2 : 1.00D-11*RO2 ; -{1202.} H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; -{1203.} H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; -{1204.} H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; -{1205.} H1C23C4O2 = H1C23C4O : 2.00D-12*RO2 ; -{1206.} C516OOH = C516O + OH : J(22)+J(41) ; -{1207.} OH + C516OOH = C516O2 + OH : 3.38D-11 ; -{1208.} C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; -{1209.} C44OOH + OH = C44O2 : 7.46D-11 ; -{1210.} C44OOH = C44O + OH : J(41) ; -{1211.} C44O = HCOCH2CHO + HO2 : KDEC ; -{1212.} HC23C4CO3H + OH = H1C23C4CO3 : 6.55D-12 ; -{1213.} HC23C4CO3H = H1C23C4O2 + OH : J(41)+J(35) ; -{1214.} H1C23C4PAN + OH = H1CO23CHO + CO + NO2 : 2.92D-12 ; -{1215.} H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; -{1216.} H1C23C4OOH + OH = H1C23C4O2 : 9.61D-12 ; -{1217.} H1C23C4OOH = H1C23C4O + OH : J(41)+J(35) ; -{1218.} H1C23C4O = HCHO + CO + HOCH2CO3 : KDEC ; -{1219.} H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44D-11 ; -{1220.} H1CO23CHO = CO + CO + HOCH2CO3 + HO2 : J(34)+J(35) ; -# MCM finished \ No newline at end of file diff --git a/PyCHAM/input/auto_call_test/MCM_PRAM_xml.xml b/PyCHAM/input/auto_call_test/MCM_PRAM_xml.xml old mode 100755 new mode 100644 index f1fcdc17..f91c5d6c --- a/PyCHAM/input/auto_call_test/MCM_PRAM_xml.xml +++ b/PyCHAM/input/auto_call_test/MCM_PRAM_xml.xml @@ -1,33785 +1,28077 @@ - - - -O - - -NOS(O)(O)ON - - + + + +O + + +O=S(=O)(O)O.N.N + + +[O] + + +OC + + +[OH] + + +O[O] + + +C=O + + +CCO + + +CC[O] + + +CC=O + + +OCCO[O] + + +CCCO + + +CCC=O + + +OCCCO[O] + + +OCC(C)O[O] + + +CC(C)O + + +CC(=O)C + + +[O]OCC(C)O + + +CCCCO + + +CCCC=O + + +CCC(CO)O[O] + + +OCCC(C)O[O] + + +CCC(C)O + + +[O]OC(C)C(C)O + + +CCC(=O)C + + +OCC(C)C + + +OCC(C)(C)O[O] + + +[O]OCC(C)CO + + +O=CC(C)C + + +CC(C)(C)O + + +[O]OCC(C)(C)O + + +CC(C)(C)[O] + + +CCC(O)CC + + +CCC(=O)CC + + +CCC(O)CCO[O] + + +CCC(O)C(C)O[O] + + +CCC(C)CO + + +CC(CC)C=O + + +OCC(C)C(C)O[O] + + +CCC(C)(CO)O[O] + + +OCCC(C)C + + +O=CCC(C)C + + +OCCC(C)(C)O[O] + + +OCC(O[O])C(C)C + + +CCC(C)(C)O + + +[O]OCCC(C)(C)O + + +[O]OC(C)C(C)(C)O + + +CC(O)(CO[O])CC + + +CC(O)C(C)C + + 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- - -CCCC(=O)C=CC(O[O])C=O - - -OOC(C)(C)c1ccccc1 - - -O=N(=O)OC(C)(C)c1ccccc1 - - -CC(C)([O])c1ccccc1 - - -CC(C)(O)c1ccccc1 - - -CC(C)c1ccccc1[O] - - -[O]OC1(O)C=CC2(OOC1C2O)C(C)C - - -[O]OC1(O)C=CC2(OOC1C2ON(=O)=O)C(C)C - - -Oc1cccc(C(C)C)c1O - - -OOC1C=CC2(OOC1C2O)C(C)C - - -[O]C1C=CC2(OOC1C2O)C(C)C - - -O=N(=O)OC1C=CC2(OOC1C2O)C(C)C - - -OC1C=CC2(OOC1C2O)C(C)C - - -O=C1C=CC2(OOC1C2O)C(C)C - - -[O]OC(=O)C1OC1C=CC(=O)C(C)C - - -[O-][O+]CC(=O)C(C)C - - -O=CC1OC1C(O)C(O[O])C(=O)C(C)C - - -[O]OC(C=O)C=CC(=O)C(C)C - - -Cc1c(COO)cccc1C - - -O=N(=O)OCc1cccc(C)c1C - - -[O]Cc1cccc(C)c1C - - -O=Cc1cccc(C)c1C - - -OCc1cccc(C)c1C - - -[O]OC1(O)C2OOC(C)(C2ON(=O)=O)C(=C1C)C - - -Cc1ccc([O])c(C)c1C - - -[O]OC1(O)C2OOC(C)(C2O)C(=C1C)C - - -Cc1cc(O)c(O)c(C)c1C - - -OOC1C=CC2(C)OOC1(C)C2(C)O - - -O=N(=O)OC1C=CC2(C)OOC1(C)C2(C)O - - -[O]C1C=CC2(C)OOC1(C)C2(C)O - - -OC1C=CC2(C)OOC1(C)C2(C)O - - -O=C1C=CC2(C)OOC1(C)C2(C)O - - -O=CC1OC1(C)C(=O)C - - -[O]OC(C(O)C(=O)C)C1OC1(C)C(=O)C - - -OOCc1ccc(C)c(C)c1 - - -O=N(=O)OCc1ccc(C)c(C)c1 - - -[O]Cc1ccc(C)c(C)c1 - - -O=Cc1ccc(C)c(C)c1 - - -OCc1ccc(C)c(C)c1 - - -OOC1(C)C=CC2(C)OOC1(C)C2O - - -O=N(=O)OC1(C)C=CC2(C)OOC1(C)C2O - - -OC1C2(C)C=CC(C)([O])C1(C)OO2 - - -OC1C2(C)C=CC(C)(O)C1(C)OO2 - - -[O]OC1(O)C(=C(C)C2OOC1(C)C2ON(=O)=O)C - - -Cc1ccc(C)c(C)c1[O] - - -[O]OC1(O)C(=C(C)C2OOC1(C)C2O)C - - -Cc1c(C)cc(C)c(O)c1O - - -CC1(OC1(C)C(=O)O[O])C=CC(=O)C - - -[O]OC(C(O)C(=O)C)C1(C)OC1(C)C=O - - -[O]OC(C)(C=CC(=O)C)C(=O)C - - -OOCc1cc(C)cc(C)c1 - - -O=N(=O)OCc1cc(C)cc(C)c1 - - -[O]Cc1cc(C)cc(C)c1 - - -O=Cc1cc(C)cc(C)c1 - - -OCc1cc(C)cc(C)c1 - - -OOC1C(=CC2(C)OOC1(C)C2O)C - - -O=N(=O)OC1C(=CC2(C)OOC1(C)C2O)C - - -CC1=CC2(C)OOC(C)(C1[O])C2O - - -CC1=CC2(C)OOC(C)(C1O)C2O - - -CC1=CC2(C)OOC(C)(C1=O)C2O - - -[O]OC1(O)C(=CC2(C)OOC1(C)C2ON(=O)=O)C - - -Cc1cc(C)c([O])c(C)c1 - - -[O]OC1(O)C(=CC2(C)OOC1(C)C2O)C - - -[O]OC(=O)C1(C)OC1C(=CC(=O)C)C - - -O=CC1(C)OC1C(=O)C - - -[O-][O+]=CC(=O)C - - -[O]OC(C)(C(O)C(=O)C)C1OC1(C)C=O - - -[O]OC(C(=O)C)C(=CC(=O)C)C - 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-CCCC1OC(=O)C(OO)C1ON(=O)=O - - -CCCC1OC(=O)C([O])C1ON(=O)=O - - -CCCC(OO)C=O - - -CCCC1OC(=O)C(OO)C1O - - -CCCC1OC(=O)C([O])C1O - - -CCCC1OC(=O)C(=O)C1O - - -CCCC1OC(=O)C(O)C1O - - -CCCC(=O)C(O)C(=O)O[O] - - -CCCC(=O)C(OO)C(O)C(=O)C=O - - -CCCC(=O)C([O])C(O)C(=O)C=O - - -OOCC(=O)c1ccccc1 - - -[O]CC(=O)c1ccccc1 - - -OCC(=O)c1ccccc1 - - -O=CC(=O)c1ccccc1 - - -O=N(=O)c1cc(C(C)C)c(O)c(c1)N(=O)=O - - -[O]Oc1c(cccc1N(=O)=O)C(C)C - - -[O]OC1C(=O)C=C(C(C)C)C(=O)C1ON(=O)=O - - -[O]OC1C(=O)C=C(C(C)C)C(=O)C1O - - -[O]OC1(O)C(=C(N(=O)=O)C2OOC1(C(C)C)C2ON(=O)=O)O - - -[O]OC1(O)C(=C(N(=O)=O)C2OOC1(C(C)C)C2O)O - - -OOc1c(O)cccc1C(C)C - - -OOC(C(O)C=O)C(=O)C(C)C - - -O=CC(O)C([O])C(=O)C(C)C - - -O=CC(O)C(=O)C(=O)C(C)C - - -O=CC(O)C(O)C(=O)C(C)C - - -OOC1C(=O)OC(C(C)C)C1ON(=O)=O - - -O=N(=O)OC1C(OC(=O)C1[O])C(C)C - - -OOC(C=O)C(C)C - - -OOC1C(=O)OC(C(C)C)C1O - - -CC(C)C1OC(=O)C([O])C1O - - -O=C1C(=O)OC(C(C)C)C1O - - -CC(C)C1OC(=O)C(O)C1O - - -[O]OC(=O)C(O)C(=O)C(C)C - - -O=CC(=O)C(O)C(OO)C(=O)C(C)C - - -O=CC(=O)C(O)C([O])C(=O)C(C)C - - -CC(=O)C(=C(C)C(=O)[O])C - - -Cc1c(C)c(N(=O)=O)c(N(=O)=O)c(O)c1C - - -[O]Oc1c(C)c(C)c(C)cc1N(=O)=O - - -[O]OC1(O)C(=C(N(=O)=O)C2(C)OOC1(C)C2(C)ON(=O)=O)O - - -[O]OC1(O)C(=C(N(=O)=O)C2(C)OOC1(C)C2(C)O)O - - -OOc1c(O)cc(C)c(C)c1C - - -OOC(=O)C(=C(C)C(=O)C)C - - -O=N(=O)OOC(=O)C(=C(C)C(=O)C)C - - -O=CC(C)(O)C(C)(OO)C(=O)C - - -O=CC(C)(O)C(C)([O])C(=O)C - - -O=CC(C)(O)C(C)(O)C(=O)C - - -OOC1(C)C(C)OC(=O)C1ON(=O)=O - - -O=N(=O)OC1C(=O)OC(C)C1(C)[O] - - -OOC1(C)C(C)OC(=O)C1O - - -O=C1OC(C)C(C)([O])C1O - - -O=C1OC(C)C(C)(O)C1O - - -OOC1(C)C(=O)OC(C)C1(C)ON(=O)=O - - -O=N(=O)OC1(C)C(C)OC(=O)C1(C)[O] - - -OOC(C)(OC(=O)C(=O)C)C(=O)C - - -O=C(OC(C)([O])C(=O)C)C(=O)C - - -O=C(OC(C)(O)C(=O)C)C(=O)C - - -OOC1(C)C(=O)OC(C)C1(C)O - - -CC1OC(=O)C(C)([O])C1(C)O - - -CC1OC(=O)C(C)(O)C1(C)O - - -Cc1cc(O)c(cc1C)N(=O)=O - - -OOC(C)(C(=O)C)C(O)C(=O)C - - -CC(=O)C(O)C(C)([O])C(=O)C - - -CC(=O)C(O)C(C)(O)C(=O)C - - -O=N(=O)c1c(N(=O)=O)c(C)c(C)c(O)c1C - - -[O]Oc1c(C)cc(N(=O)=O)c(C)c1C - - -[O]OC1(C)C(ON(=O)=O)C(=O)C(=C(C)C1=O)C - - -[O]OC1(C)C(O)C(=O)C(=C(C)C1=O)C - - -[O]OC1(O)C(=C(C)C2(OOC1(C)C2(C)ON(=O)=O)N(=O)=O)O - - -[O]OC1(O)C(=C(C)C2(OOC1(C)C2(C)O)N(=O)=O)O - - -OOc1c(C)c(C)cc(C)c1O - - -Cc1cc(C)c(N(=O)=O)c(O)c1 - - -CC(=O)C(=O)C(=O)CO[O] - - -CCc1c(C)c(cc(N(=O)=O)c1O)N(=O)=O - - -CCc1c(C)ccc(N(=O)=O)c1O[O] - - -CCC1=C(C)C(=O)C(O[O])C(ON(=O)=O)C1=O - - -[O]OC1C(O)C(=O)C(=C(C)C1=O)CC - - -CCC1=C(O)C(O)(O[O])C2(OOC1(C)C2ON(=O)=O)N(=O)=O - - -CCC1=C(O)C(O)(O[O])C2(OOC1(C)C2O)N(=O)=O - - -CCc1c(C)ccc(O)c1OO - - -CCc1cc(N(=O)=O)c(O)c(C)c1N(=O)=O - - -[O]Oc1c(CC)cc(C)cc1N(=O)=O - - -CCC1=CC(=O)C(ON(=O)=O)C(C)(O[O])C1=O - - -CCC1=CC(=O)C(O)C(C)(O[O])C1=O - - -CCC12OOC(C)(C(=C(O)C2(O)O[O])N(=O)=O)C1ON(=O)=O - - -CCC12OOC(C)(C(=C(O)C2(O)O[O])N(=O)=O)C1O - - -CCc1cc(C)cc(O)c1OO - - -OOC(C(=O)C)C(O)C(=O)CC - - -CCC(=O)C(O)C([O])C(=O)C - - -CCC(=O)C(O)C(=O)C(=O)C - - -CCC(=O)C(O)C(O)C(=O)C - - -CCc1cc(N(=O)=O)c(C)c(N(=O)=O)c1O - - 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-O=COC=CC(=[O+][O-])C - - -O=CC(ON(=O)=O)C(C)(O)CON(=O)=O - - -OCC(=O)C(C)([O])CO - - -O=CC(=O)C(C)(O)CON(=O)=O - - -[O]OC(=O)C(ON(=O)=O)C(=O)C - - -CC(O)(C=O)C1CO1 - - -OCC(C(C=O)(OO)C)OO - - -OCC(C(O[N+](=O)[O-])(C=O)C)OO - - -OCC(C(C=O)([O])C)OO - - -[O-][O+]=CCON(=O)=O - - -[O-][O+]=C(C)CO - - -OCC(=CC(=O)O)C - - -OCC(=CC(=O)OO)C - - -OCC(=CC(=O)OON(=O)=O)C - - -OOC(C=O)C(C)(O)CO - - -[O-][N+](=O)OC(C(CO)(O)C)C=O - - -O=CC([O])C(C)(O)CO - - -CC1(OC1CO)C=O - - -CC1(CO)OC1C=O - - -[O-][O+]=CC(C)(CO)ON(=O)=O - - -OCC(OO)C(C)(CO)ON(=O)=O - - -OCC(ON(=O)=O)C(C)(CO)ON(=O)=O - - -OCC([O])C(C)(CO)ON(=O)=O - - -OCC(=O)C(C)(CO)ON(=O)=O - - -OCC(O)C(C)(CO)ON(=O)=O - - -OOCC(O)C(C)(CO)ON(=O)=O - - -[O]CC(O)C(C)(CO)ON(=O)=O - - -CC1(CO1)C(O)C=O - - -[O-][O+]=CC(=O)OO - - -OOC(=O)C(C(C=O)(O[O])C)O - - -OOCC(C(C=O)O)(OO)C - - -CC(C(C=O)O)(COO)[O] - - -OCC=C(C)C(=O)O - - -OCC=C(C)C(=O)OO - - -OCC=C(C)C(=O)OON(=O)=O - - -OCC(C(C=O)(O)C)OO - - -OCC(C(C=O)(O)C)[O] - - -OCC(ON(=O)=O)C(C)(O)C=O - - 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-O=CCC(CC(=O)C(=O)C)C(C)(C)(OOCC1CC(C(=O)C)C1(C)C) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC1CC2CC(C1(C)ON(=O)=O)C2(C)C) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC(=O)CC1CC(C(=O)CO)C1(C)C) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC1(CC=O)CC(C(=O)C)C1(C)(C)) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OO(C(C)(C)C(C(=O)C)CC(=O)CC=O)) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC(C)(C)C1CC=C(C)C(O)C1) - - -O(CC1CC(C(=O)C)C1(C)C)OCC1CC(C(=O)C)C1(C)C - - -O(CC1CC(C(=O)C)C1(C)C)OC1CC2CC(C1(C)ON(=O)=O)C2(C)C - - -O(CC1CC(C(=O)C)C1(C)C)OC(=O)CC1CC(C(=O)CO)C1(C)C - - -O(CC1CC(C(=O)C)C1(C)C)OC1(CC=O)CC(C(=O)C)C1(C)(C) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOCC1CC(C(=O)C)C1(C)C) - - -O(CC1CC(C(=O)C)C1(C)C)OC(C)(C)C1CC=C(C)C(O)C1 - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC1CC2CC(C1(C)ON(=O)=O)C2(C)C - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC(=O)CC1CC(C(=O)CO)C1(C)C - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC1(CC=O)CC(C(=O)C)C1(C)(C) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOC1CC2CC(C1(C)ON(=O)=O)C2(C)C) - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC(C)(C)C1CC=C(C)C(O)C1 - - -O(C1(CC=O)CC(C(=O)C)C1(C)(C))OC1(CC=O)CC(C(=O)C)C1(C)(C) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOC1(CC=O)CC(C(=O)C)C1(C)(C)) - - -O(C1(CC=O)CC(C(=O)C)C1(C)(C))OC(C)(C)C1CC=C(C)C(O)C1 - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OO(C(C)(C)C(C(=O)C)CC(=O)CC=O)) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOC(C)(C)C1CC=C(C)C(O)C1) - - -O(C(C)(C)C1CC=C(C)C(O)C1)OC(C)(C)C1CC=C(C)C(O)C1 - - -C(=O)C(C)C - - -O=CC(O)C(O)C1OC1C(O[O])=O - - -O=C(O[O])C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(O[O])C(=O)OO - - -[O]OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)O[O] - - -O=C(O[O])C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(O[O])C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)O[O] - - -O=CC(OO)C(O)C(O)C(O[O])=O - - -O=C(O[O])C(O)C(O)C(O)C(=O)OO - - -O=C(O[O])C(OO)C(O)C(O)C(OO)=O - - -[O]OC1C=CC2OOC1C2O - - -[O]OC(=O)C1OC1C=CC=O - - -O=CC(O)C(O[O])C1OC1C=O - - -O=CC=CC(O[O])C=O - - -[O]OC1(O)C=CC2OOC1C2ON(=O)=O - - -[O]OC1(O)C=CC2OOC1C2O - - -[O]OC(=O)C=CC=O - - -[O]OC(=O)C1OC1C=O - - -[O]OC(C=O)C=O - - -[O]OC(C=O)C(O)C=O - - -[O]Oc1ccccc1 - - -[O]OC1C(=O)OCC1ON(=O)=O - - -[O]OC1C(O)COC1=O - - -OC(C=O)C(=O)O[O] - - -[O]Oc1ccccc1O - - -[O]OC(=O)C=O - - -[O]OCC=O - - -[O]Oc1ccccc1N(=O)=O - - -[O]OC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O - - -[O]OC1(O)C(=CC2(OOC1C2O)N(=O)=O)O - - -[O]OC1C(=O)C=CC(=O)C1ON(=O)=O - - -[O]OC1C(=O)C=CC(=O)C1O - - -[O]OC1C(=O)OC(=O)C1O - - -[O]OC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O - - -[O]OC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O - - -OCC(=O)O[O] - - -OC(C=O)C(=O)C=CC(=O)O[O] - - -[O]OC(=O)C=CC(=O)C=O - - -O=CC(O)C(O)C1OC1C(ON(=O)=O)=O - - -O=C(ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(ON(=O)=O)C(=O)OO - - -O=N(=O)OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)ON(=O)=O - - -O=C(ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(ON(=O)=O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)ON(=O)=O - - -O=CC(OO)C(O)C(O)C(ON(=O)=O)=O - - -O=C(ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(ON(=O)=O)C(OO)C(O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C([O])=O - - -O=C([O])C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C([O])C(=O)OO - - -[O]C1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)[O] - - -O=C([O])C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(=O)C(O)C1OC1C(O)=O - - -O=C(O)C(=O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(=O)C(=O)OO - - -O=C1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(=O)C(O)C(=O)O - - -O=C(O)C(=O)C(=O)CC(OO)C(=O)OO - - -O=CC(=O)C(O)C1OC1C(O)=O - - -O=C(=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(=O)C(O)C(=O)C(O)C(=O)OO - - -OC1C2OC2C3OOC1C3(=O) - - -O=C=CC(OO)C(=O)C(O)C(=O)O - - -O=C(=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(=O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(=O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(=O)C(O)C(=O)C(OO)C(=O)OO - - -OOC1C2OC2C3OOC1C3(=O) - - -O=C=CC(OO)C(=O)C(O)C(=O)OO - - -O=C(OO)C(=O)C(=O)CC(OO)C(=O)OO - - -O=CC(OO)C(=O)C(O)C=O - - -OOC=CC(=O)C(O)C(=O)OO - - -O=CC(OO)C(=O)C(O)C(OO)=O - - -O=C(OO)C(=O)C(O)C(O)C(=O)OO - - -O=C(OO)C(OO)C(=O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(OO)C(=O)OO - - -OOC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)OO - - -O=C(OO)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(OO)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)OO - - -O=CC(OO)C(O)C(O)C(OO)=O - - -O=C(OO)C(O)C(O)C(O)C(=O)OO - - -O=C(OO)C(OO)C(O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C(O)=O - - -O=C(O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(O)C(=O)OO - - -OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)O - - -O=C(O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)O - - -O=CC(OO)C(O)C(O)C(O)=O - - -O=C(O)C(O)C(O)C(O)C(=O)OO - - -O=C(O)C(OO)C(O)C(O)C(OO)=O - - -O=CC(=O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)=O - - -O=CC(OO)C(O)C(O)C(=O)=O - - -O=C(=O)C(O)C(O)C(O)C(=O)OO - - -O=C(=O)C(OO)C(O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C1OC1C(O)C(O)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(O)C1OC1C(OO)=O)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(=O)OO)C(=O)C(O)C(O)C(OO)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(O)C(O)C(OO)C=C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(O)C=O)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(O)C(O)C=COO)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(O)C(O)C(OO)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(O)C(O)C(=O)OO)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(OO)C(O)C(O)C(OO)=O)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C=CC2OOC1C2O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C1OC1C=CC=O) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C=O)C=CC=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C=CC2OOC1C2O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C=CC=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C1OC1C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(C=O)C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(C=O)C(O)C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOc1ccccc1) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(O)COC1=O) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(C=O)O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOc1ccccc1O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOCC=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOc1ccccc1N(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)OC(=O)C1O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)CO)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=C(OO(C(C(O)C(O)C1OC1C(OO)=O)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(=O)OO)C(=O)C(O)C(O)C(OO)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C2OC2C3OOC1C3(O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(O)C(O)C(OO)C=C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(O)C(O)C=O)C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(O)C(O)C=COO))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(O)C(O)C(OO)C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C=CC2OOC1C2O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C1OC1C=CC=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C1OC1C=O)C(O)C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C=O)C=CC=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C=CC2OOC1C2O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C=CC=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C1OC1C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(C=O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(C=O)C(O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOc1ccccc1)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)OCC1ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(O)COC1=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(C=O)O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOc1ccccc1O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOCC=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOc1ccccc1N(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)C=CC(=O)C1O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)OC(=O)C1O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)CO))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C=CC(=O)C(C=O)O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C=CC(=O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(=O)OO)C(=O)C(O)C(O)C(OO)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C2OC2C3OOC1C3(O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(O)C(O)C(OO)C=C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(O)C(O)C=O)C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(O)C(O)C=COO))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(O)C(O)C(OO)C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C=CC2OOC1C2O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C1OC1C=CC=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C1OC1C=O)C(O)C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C=O)C=CC=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C=CC2OOC1C2O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C=CC=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C1OC1C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(C=O)C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(C=O)C(O)C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOc1ccccc1)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)OCC1ON(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(O)COC1=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(C=O)O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOc1ccccc1O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOCC=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOc1ccccc1N(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)C=CC(=O)C1O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)OC(=O)C1O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)CO))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C=CC(=O)C(C=O)O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C=CC(=O)C=O)C(=O)OO - - -O(C1C2OC2C3OOC1C3(O))OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=C(OOC1C2OC2C3OOC1C3(O))C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(OOC1C2OC2C3OOC1C3(O))C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=C(OOC1C2OC2C3OOC1C3(O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C2OC2C3OOC1C3(O))C(OO)C(O)C(O)C(OO)=O - - -O(C1C2OC2C3OOC1C3(O))OC1C=CC2OOC1C2O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C1OC1C=CC=O - - -O=CC(O)C(OOC1C2OC2C3OOC1C3(O))C1OC1C=O - - -O=CC=CC(OOC1C2OC2C3OOC1C3(O))C=O - - -O(C1C2OC2C3OOC1C3(O))OC1(O)C=CC2OOC1C2ON(=O)=O - - -O(C1C2OC2C3OOC1C3(O))OC1(O)C=CC2OOC1C2O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C=CC=O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C1OC1C=O - - -O(C1C2OC2C3OOC1C3(O))OC(C=O)C=O - - -O(C1C2OC2C3OOC1C3(O))OC(C=O)C(O)C=O - - -O(C1C2OC2C3OOC1C3(O))Oc1ccccc1 - - -O(C1C2OC2C3OOC1C3(O))OC1C(=O)OCC1ON(=O)=O - - -O(C1C2OC2C3OOC1C3(O))OC1C(O)COC1=O - - -OC(C=O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O(C1C2OC2C3OOC1C3(O))Oc1ccccc1O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C=O - - -O(C1C2OC2C3OOC1C3(O))OCC=O - - -O(C1C2OC2C3OOC1C3(O))Oc1ccccc1N(=O)=O - - 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-O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=CC=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(C=O)C=CC=O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C(O)C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(O)COC1=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C(C=O)O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOCC=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1N(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OC(=O)C1O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(=O)CO)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=C(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C(O)C(O)C=O)C=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C(O)C(O)C=COO))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C(O)C(O)C(OO)C=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C=CC2OOC1C2O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C1OC1C=CC=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C1OC1C=O)C(O)C=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C=O)C=CC=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C=CC=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C1OC1C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(C=O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(C=O)C(O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOc1ccccc1)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)OCC1ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(O)COC1=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C(C=O)O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOc1ccccc1O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOCC=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOc1ccccc1N(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)C=CC(=O)C1O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)OC(=O)C1O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)CO))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C=CC(=O)C(C=O)O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C=CC(=O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(OO(C(C(O)C(O)C=O)C=O))C(O)C(O)C=O - - -O=CC(OO(C(=O)C(O)C(O)C=COO))C(O)C(O)C=O - - -O=CC(OO(C(=O)C(O)C(O)C(OO)C=O))C(O)C(O)C=O - - -O=CC(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(O)C=O - - -O=CC(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(O)C=O - - -O=CC(OOC1C=CC2OOC1C2O)C(O)C(O)C=O - - -O=CC(OOC(=O)C1OC1C=CC=O)C(O)C(O)C=O - - -O=CC(OO(C(C1OC1C=O)C(O)C=O))C(O)C(O)C=O - - -O=CC(OO(C(C=O)C=CC=O))C(O)C(O)C=O - - -O=CC(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1(O)C=CC2OOC1C2O)C(O)C(O)C=O - - -O=CC(OOC(=O)C=CC=O)C(O)C(O)C=O - - -O=CC(OOC(=O)C1OC1C=O)C(O)C(O)C=O - - -O=CC(OOC(C=O)C=O)C(O)C(O)C=O - - -O=CC(OOC(C=O)C(O)C=O)C(O)C(O)C=O - - -O=CC(OOc1ccccc1)C(O)C(O)C=O - - -O=CC(OOC1C(=O)OCC1ON(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1C(O)COC1=O)C(O)C(O)C=O - - -O=CC(OO(C(=O)C(C=O)O))C(O)C(O)C=O - - -O=CC(OOc1ccccc1O)C(O)C(O)C=O - - -O=CC(OOC(=O)C=O)C(O)C(O)C=O - - -O=CC(OOCC=O)C(O)C(O)C=O - - -O=CC(OOc1ccccc1N(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(O)C=O - - -O=CC(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1C(=O)C=CC(=O)C1O)C(O)C(O)C=O - - -O=CC(OOC1C(=O)OC(=O)C1O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(O)C(O)C=O - - -O=CC(OO(C(=O)CO))C(O)C(O)C=O - - -O=CC(OO(C(=O)C=CC(=O)C(C=O)O))C(O)C(O)C=O - - -O=CC(OOC(=O)C=CC(=O)C=O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C(O)C(O)C=COO)) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C(O)C(O)C(OO)C=O)) - - -OOC=CC(O)C(O)C(=O)(OO(C(C(O)C(O)C(O)C(=O)OO)=O)) - - -OOC=CC(O)C(O)C(=O)(OO(C(C(OO)C(O)C(O)C(OO)=O)=O)) - - -OOC=CC(O)C(O)C(=O)(OOC1C=CC2OOC1C2O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C1OC1C=CC=O) - - -OOC=CC(O)C(O)C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -OOC=CC(O)C(O)C(=O)(OO(C(C=O)C=CC=O)) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C=CC=O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C1OC1C=O) - - -OOC=CC(O)C(O)C(=O)(OOC(C=O)C=O) - - -OOC=CC(O)C(O)C(=O)(OOC(C=O)C(O)C=O) - - -OOC=CC(O)C(O)C(=O)(OOc1ccccc1) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(O)COC1=O) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C(C=O)O)) - - -OOC=CC(O)C(O)C(=O)(OOc1ccccc1O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C=O) - - -OOC=CC(O)C(O)C(=O)(OOCC=O) - - -OOC=CC(O)C(O)C(=O)(OOc1ccccc1N(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)OC(=O)C1O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)CO)) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C(O)C(O)C(OO)C=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C(O)C(O)C(O)C(=O)OO)=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C(OO)C(O)C(O)C(OO)=O)=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C=CC2OOC1C2O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=CC=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C=O)C=CC=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C(O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(O)COC1=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C(C=O)O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOCC=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1N(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OC(=O)C1O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)CO)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C=CC2OOC1C2O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C1OC1C=CC=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(C1OC1C=O)C(O)C=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(C=O)C=CC=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C=CC=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C1OC1C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(C=O)C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(C=O)C(O)C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOc1ccccc1)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C(=O)OCC1ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C(O)COC1=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(=O)C(C=O)O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOc1ccccc1O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOCC=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOc1ccccc1N(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - 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+CCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOO + + +CCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOON + + +CCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOO + + +CCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOON + + +CCCCCCCCCCOOOO + + +C + + + diff --git a/PyCHAM/input/gas-phase_ex/ex_chem_scheme.txt b/PyCHAM/input/gas-phase_ex/ex_chem_scheme.txt index 6a219553..9eb25eba 100644 --- a/PyCHAM/input/gas-phase_ex/ex_chem_scheme.txt +++ b/PyCHAM/input/gas-phase_ex/ex_chem_scheme.txt @@ -11,5 +11,5 @@ {} APINENE + OH = ELVOC_OH : 1.2D-11*EXP(440/TEMP)*0.08 ; {} APINENE + O3 = ELVOC_O3 : 6.3D-16*EXP(-580/TEMP)*0.06 ; {} CO2 = CO2 : 6.3D-16*EXP(-580/TEMP)*0.06 ; -{} NC12H26 = NC12H26 : 6.3D-16*EXP(-580/TEMP)*0.06 ; +{} NC12H26 = NC12H26 : 6.3D-16*EXP(-580/TEMP)*0.06 ; *; diff --git a/PyCHAM/input/gas-phase_ex/ex_model_var.txt b/PyCHAM/input/gas-phase_ex/ex_model_var.txt index d043bd8d..416c9aba 100755 --- a/PyCHAM/input/gas-phase_ex/ex_model_var.txt +++ b/PyCHAM/input/gas-phase_ex/ex_model_var.txt @@ -1,37 +1,36 @@ -res_file_name = example_run_output2 -total_model_time = 3600. -update_step = 60. -recording_time_step = 60. -size_structure = 0 -number_size_bins = 16 -lower_part_size = 0. -upper_part_size = 5.e-2 -space_mode = log -mass_trans_coeff = 1.e-4 -eff_abs_wall_massC = 1.e2 -temperature = 288. -tempt = 0. -p_init = 101300 -rh = 0.65 -rht = 0 -act_flux_path = Example_act_flux.csv -photo_par_file = example_inputs.txt -ChamSA = 109.85 -coag_on = 1 -nucv1 = 31000. -nucv2 = -55. -nucv3 = 180. -inflectDp = 2.0e-7 -Grad_pre_inflect = 0.0 -Grad_post_inflect = -7.0e-5 -Rate_at_inflect = 9.5e-5 -McMurry_flag = 0 -C0 = 25., 30., 0. -Comp0 = O3, APINENE, ELVOC_O3 -vol_Comp = ELVOC_O3 -volP = 1e-30 -light_time = 0., 7200. -light_status = 1, 0 -umansysprop_update = 0 -tracked_comp = ELVOC_O3 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, +res_file_name = Example_Run_Output2 +total_model_time = 3600. +update_step = 60. +recording_time_step = 60. +size_structure = 0 +number_size_bins = 16 +lower_part_size = 0. +upper_part_size = 5.e-2 +space_mode = log +mass_trans_coeff = 1.e-4 +eff_abs_wall_massC = 1.e2 +temperature = 288. +tempt = 0. +p_init = 101300 +rh = 0.65 +rht = 0 +act_flux_path = Example_act_flux.csv +photo_par_file = example_inputs.txt +ChamSA = 109.85 +coag_on = 1 +nucv1 = 31000. +nucv2 = -55. +nucv3 = 180. +inflectDp = 2.0e-7 +Grad_pre_inflect = 0.0 +Grad_post_inflect = -7.0e-5 +Rate_at_inflect = 9.5e-5 +McMurry_flag = 0 +C0 = 25., 30., 0. +Comp0 = O3, APINENE, ELVOC_O3 +vol_Comp = ELVOC_O3 +volP = 1e-30 +light_time = 0., 7200. +light_status = 1, 0 +umansysprop_update = 0 +tracked_comp = ELVOC_O3 \ No newline at end of file diff --git a/PyCHAM/input/gas-phase_ex/ex_xml.xml b/PyCHAM/input/gas-phase_ex/ex_xml.xml index 71778bff..6b78f360 100644 --- a/PyCHAM/input/gas-phase_ex/ex_xml.xml +++ b/PyCHAM/input/gas-phase_ex/ex_xml.xml @@ -4,9 +4,6 @@ OC - -C - [OH] diff --git a/PyCHAM/input/gas-phase_flow_reactor_ex/ex_mod_var.txt b/PyCHAM/input/gas-phase_flow_reactor_ex/ex_mod_var.txt deleted file mode 100644 index a0e25c53..00000000 --- a/PyCHAM/input/gas-phase_flow_reactor_ex/ex_mod_var.txt +++ /dev/null @@ -1,43 +0,0 @@ -res_file_name = flow_reactor_example_run_output2 -total_model_time = 21600. -update_step = 60. -recording_time_step = 60. -size_structure = 0 -number_size_bins = 16 -lower_part_size = 0. -upper_part_size = 5.e0 -space_mode = log -mass_trans_coeff = 1.e-4 -eff_abs_wall_massC = 1.e-2 -temperature = 288. -tempt = 0. -p_init = 101300 -rh = 0.50 -rht = 0 -act_flux_path = Example_act_flux.csv -photo_par_file = example_inputs.txt -ChamSA = 109.85 -coag_on = 1 -inflectDp = 2.0e-7 -Grad_pre_inflect = 0.0 -Grad_post_inflect = -7.0e-5 -Rate_at_inflect = 9.5e-5 -McMurry_flag = 0 -C0 = 20., 20., 0. -Comp0 = O3, APINENE, ELVOC_O3 -const_infl = O3, APINENE, H2O -const_infl_t = 0. -Cinfl = 0.02; 0.02; 1.1694e4 -pconct = 0. -pconc = 10. -pcont = 1 -mean_rad = 5.e-2 -seed_name = AMM_SUL -dil_fac = 1.e-3 -vol_Comp = ELVOC_O3, AMM_SUL -volP = 1.e-30, 1.e-30 -light_time = 0., 3600. -light_status = 1, 0 -umansysprop_update = 0 -chem_scheme_markers = %, RO2, +, , , ;, +, ;, , %, :, ;, -tracked_comp = ELVOC_O3 \ No newline at end of file diff --git a/PyCHAM/output/ex_chem_scheme/flow_reactor_example_run_output/inputs/ex_mod_var.txt b/PyCHAM/input/gas-phase_flow_reactor_ex/ex_model_var.txt old mode 100644 new mode 100755 similarity index 85% rename from PyCHAM/output/ex_chem_scheme/flow_reactor_example_run_output/inputs/ex_mod_var.txt rename to PyCHAM/input/gas-phase_flow_reactor_ex/ex_model_var.txt index 351f7f01..b2929ab8 --- a/PyCHAM/output/ex_chem_scheme/flow_reactor_example_run_output/inputs/ex_mod_var.txt +++ b/PyCHAM/input/gas-phase_flow_reactor_ex/ex_model_var.txt @@ -1,43 +1,43 @@ -res_file_name = flow_reactor_example_run_output -total_model_time = 21600. -update_step = 60. -recording_time_step = 60. -size_structure = 0 -number_size_bins = 16 -lower_part_size = 0. -upper_part_size = 5.e0 -space_mode = log -mass_trans_coeff = 1.e-4 -eff_abs_wall_massC = 1.e-2 -temperature = 288. -tempt = 0. -p_init = 101300 -rh = 0.50 -rht = 0 -act_flux_path = Example_act_flux.csv -photo_par_file = example_inputs.txt -ChamSA = 109.85 -coag_on = 1 -inflectDp = 2.0e-7 -Grad_pre_inflect = 0.0 -Grad_post_inflect = -7.0e-5 -Rate_at_inflect = 9.5e-5 -McMurry_flag = 0 -C0 = 20., 20., 0. -Comp0 = O3, APINENE, ELVOC_O3 -const_infl = O3, APINENE, H2O -const_infl_t = 0. -Cinfl = 0.02; 0.02; 1.1694e4 -pconct = 0. -pconc = 10. -pcont = 1 -mean_rad = 5.e-2 -seed_name = AMM_SUL -dil_fac = 1.e-3 -vol_Comp = ELVOC_O3, AMM_SUL -volP = 1.e-30, 1.e-30 -light_time = 0., 3600. -light_status = 1, 0 -umansysprop_update = 0 -chem_scheme_markers = %, RO2, +, , , ;, +, ;, , %, :, ;, +res_file_name = Flow_Reactor_Example_Run_Output2 +total_model_time = 21600. +update_step = 60. +recording_time_step = 60. +size_structure = 0 +number_size_bins = 16 +lower_part_size = 0. +upper_part_size = 5.e0 +space_mode = log +mass_trans_coeff = 1.e-4 +eff_abs_wall_massC = 1.e-2 +temperature = 288. +tempt = 0. +p_init = 101300 +rh = 0.50 +rht = 0 +act_flux_path = Example_act_flux.csv +photo_par_file = example_inputs.txt +ChamSA = 109.85 +coag_on = 1 +inflectDp = 2.0e-7 +Grad_pre_inflect = 0.0 +Grad_post_inflect = -7.0e-5 +Rate_at_inflect = 9.5e-5 +McMurry_flag = 0 +C0 = 20., 20., 0. +Comp0 = O3, APINENE, ELVOC_O3 +const_infl = O3, APINENE, H2O +const_infl_t = 0. +Cinfl = 0.02; 0.02; 1.1694e4 +pconct = 0. +pconc = 10. +pcont = 1 +mean_rad = 5.e-2 +seed_name = AMM_SUL +dil_fac = 1.e-3 +vol_Comp = ELVOC_O3, AMM_SUL +volP = 1.e-30, 1.e-30 +light_time = 0., 3600. +light_status = 1, 0 +umansysprop_update = 0 +chem_scheme_markers = %, RO2, +, , , ;, +, ;, , %, :, ; tracked_comp = ELVOC_O3 \ No newline at end of file diff --git a/PyCHAM/input/gas-phase_flow_reactor_ex/ex_xml.xml b/PyCHAM/input/gas-phase_flow_reactor_ex/ex_xml.xml index 6b78f360..0883419c 100644 --- a/PyCHAM/input/gas-phase_flow_reactor_ex/ex_xml.xml +++ b/PyCHAM/input/gas-phase_flow_reactor_ex/ex_xml.xml @@ -4062,9 +4062,7 @@ [O-][O+]=CCl - -Cl - + OOCC(O)Cl @@ -7383,9 +7381,7 @@ CCCCOC(O)C(=O)C - -Br - + [O]OC(=O)CBr diff --git a/PyCHAM/input/ind_AQ_ex/.DS_Store b/PyCHAM/input/ind_AQ_ex/.DS_Store index 379e208e2e033673d8da9d2ef14b8442ce32cece..e533904beb708feee0be6b7d6cbc808263f1d288 100644 GIT binary patch delta 136 zcmZoMXfc@J&&abeU^g=(&tx8!U}mPJJd-D|$V{$d;fJyfCl|6RGX-W(&S90Bynz)W z{DDZKNas!*fWE(aJr MuP|m3<#7|IwD8HyNE8LAkJ z7z`K;8H{t%4TF>Oa|;+ifNRGiAj!>uRb_6zi%U{YeiBdx2M_~oIO>Q`bqbnlEquxg zGLW4yc^8Wo(;Vl?dsw6N`*O7$qlGBg043v_!3Fa#1A@}MDLjv4~17GYC^!|xbo<>sUKS_2kH7z$Aw#`R!g LVb5lEj=%f>d6sJW diff --git a/PyCHAM/input/ind_AQ_ex/Alvarez2013/.DS_Store b/PyCHAM/input/ind_AQ_ex/Alvarez2013/.DS_Store deleted file mode 100644 index 6e61be80f1cb9698b9d1d7b3dc1ceb8abb67ba80..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeH~UrGZp5XNV;NU0!w^f6cH4brmW0eS(c1ueAhg7!UU@FZTs19&69FEfhUF8EeN zW+3_UXC}M*gH19bqKo}{CNdR~F$z`L7%&bGPMx{)2B7kS=3%$E1Bb)c##0F>A0YG^Z;U`%q&uEi8HFtt#qg{r3* zYT+19?w4JQsfCMr@}d6ZujEDR)3JW4?xNW=>L3sV`UK9cJLUO*gI{Ja$?u0mF9-yI ze?~w@&9YhGqx@_=`aGVs3FQujM!&)a4DH?}03Gfl*LBk76Wj31uEmtAaJ+^?<04Rj KL=^;1K;RQ)4lAMn diff --git a/PyCHAM/input/ind_AQ_ex/Alvarez2013/Alvarez_plotting.py b/PyCHAM/input/ind_AQ_ex/Alvarez2013/Alvarez_plotting.py deleted file mode 100755 index 9d87032b..00000000 --- a/PyCHAM/input/ind_AQ_ex/Alvarez2013/Alvarez_plotting.py +++ /dev/null @@ -1,110 +0,0 @@ -'''code for generating plots from the PyCHAM/PyCHAM/inputs/ind_AQ_ex/Alvarez2013 simulation, -in the style of Figure 3 of Alvarez et al. 2013: -https://dx.doi.org/10.1073/pnas.1308310110. The purpose is to show that PyCHAM is able to -reproduce observations of indoor air. Note that the user should adjust the file path to suit -their directory''' -# Simon O'Meara (University of Manchester, National Centre for Atmospheric Science) 2023 - -# import dependencies -import sys -import matplotlib.pyplot as plt -import numpy as np -import scipy.constants as si - -# define class -class self: - - # path where retr_out module saved (note that by default this is saved in 'PyCHAM home directory/PyCHAM' folder - ret_path = '/Users/user/Documents/GitHub/PyCHAM/PyCHAM' - - # allow access to retr_out module - sys.path.insert(0, ret_path) - - def plotting(self): # define function - - # retrieving outputs --------------------------- - # retrieve all outputs and include in self - from retr_out import retr_out - - # path where gas-phase chemistry results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Alvarez2013/output/Alvarez2013_output' - - for prog in retr_out(self): # call on modules to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - - - # finished retrieving outputs ------------------- - - # just the relevant results - comp_names = self.ro_obj.names_of_comp - temper = self.ro_obj.env_cond[:, 0] - timehr = self.ro_obj.thr - Cfac = np.array((self.ro_obj.cfac)) - y_MW = self.ro_obj.comp_MW - yrec = self.ro_obj.yrec[:, :] - num_comp = self.ro_obj.nc - - # get indices of all results between hours 37 and 48 - tindx = (timehr>=37.0)*(timehr<48.) - - # number of time points - tnum = sum(tindx) - - # prepare for holding J(HONO)[HONO] (# molecules/cm3/s) - # concentrations of OH (# molecules/cm3) - res = np.zeros((tnum, 2)) - - # get indices of OH and HONO in gas phase - OHi = comp_names.index('OH') - - # get relevant gas-phase concentrations (ppb) - res[:, 0] = yrec[tindx, OHi] - - # multiply by Cfac to convert concentrations from - # ppb to # molecules/cm3 - res[:, 0] = res[:, 0]*(Cfac[tindx].reshape(-1)) - - # get the photolysis rate of HONO at these times - # (# molecules/cm3/s) - fname = str(self.dir_path + '/' +'HONO_rate_of_change') - dydt = np.loadtxt(fname, delimiter = ',', skiprows = 1) # skiprows = 1 omits header - # multiply by -1 to make rate positive, whereas results - # report a negative, to represent a loss term for HONO - res[:, 1] = dydt[tindx, dydt[0, :] == 41]*-1 - - # state the units - munit = str('(molecules' + ' cm' + u'\u207B' + u'\u00B3' + ')') - runit = str('(molecules' + ' cm' + u'\u207B' + u'\u00B3' + ' s' + u'\u207B' + u'\u00B9' + ')') - - - # setup figure - fig = plt.figure(figsize=(14, 7)) - - ax0 = fig.add_subplot(1, 1, 1) - - xobs = [0.0, 8.e6, 1.6e7, 2.4e7] - yobs = [3.e5, 6.e5, 9.e5, 1.2e6] - - - p3, = ax0.plot(res[:, 1], res[:, 0], '.k', label = 'sim.') - p4, = ax0.plot(xobs, yobs, '-k', label = 'obs.') - - ax0.set_ylabel(r'$\mathrm{[OH]}$ ' + munit, fontsize = 18) - ax0.set_xlabel(r'$J$(HONO)[HONO] ' + munit, fontsize = 18) - ax0.yaxis.set_tick_params(labelsize = 18, direction = 'in', which = 'both') - ax0.xaxis.set_tick_params(labelsize = 18, direction = 'in', which = 'both') - - # figure title - fig.suptitle('Figure 3 of Alvarez et al. 2013 (doi.org/10.1073/pnas.1308310110)') - - fig.tight_layout() # space out subplots - plt.legend(fontsize=18, handles=[p3, p4] , loc=0, fancybox=True, framealpha=0.5) - plt.show() # show figure - - return() # end function - -# instantiate -plotter = self() -plotter.plotting() # call function \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Alvarez2013/inputs/.DS_Store b/PyCHAM/input/ind_AQ_ex/Alvarez2013/inputs/.DS_Store deleted file mode 100644 index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0Qkl zkS!%IKXzv3lO~BpM3?)`LS!x?QxvMQF=8AZojP*o2~_JEPuttY>ZacfBg_2FA-?;G z+{>d3vX}P#XAdv!?5^*+^|oJQltA9juU;>{du)F381B9hnmr>tEC>XFAP@wCz(EP% z%%)9GO`{G1K_Ccx65#%jP^j6pnAWWWRZRh)yhc|;o4EvIl52J?rkH`Lg+eV{?7MT-1{f^(TKMFIu0D^;2~h&8ATYfgsQlIJWMb=l>;snb9P_4T)Y52m=3% zfKIwqx5P*J+4|%2c-AJAYZMy&3L7xAn@a#X+(*vpq|GO`;g?;DDOcfm4Tr`>paO|1 I2poXGJLfVfMF0Q* diff --git a/PyCHAM/input/ind_AQ_ex/Collins2018/Collins_plotting.py b/PyCHAM/input/ind_AQ_ex/Collins2018/Collins_plotting.py deleted file mode 100755 index 66b59b9d..00000000 --- a/PyCHAM/input/ind_AQ_ex/Collins2018/Collins_plotting.py +++ /dev/null @@ -1,165 +0,0 @@ -'''code for generating plots from the PyCHAM/PyCHAM/inputs/ind_AQ_ex/Collins2018 simulation, -in the style of Figure 4 and Figure 5 of Lunderberg et al. 2018: -https://dx.doi.org/10.1021/acs.est.8b04512. The purpose is to show that PyCHAM is able to -reproduce observations of indoor air. Note that the user should adjust the file path to suit -their directory''' -# Simon O'Meara (University of Manchester, National Centre for Atmospheric Science) 2023 - -# import dependencies -import sys -import matplotlib.pyplot as plt -import numpy as np -import scipy.constants as si - -# define class -class self: - - # path where retr_out module saved (note that by default this is saved in 'PyCHAM home directory/PyCHAM' folder - ret_path = '/Users/user/Documents/GitHub/PyCHAM/PyCHAM' - - # allow access to retr_out module - sys.path.insert(0, ret_path) - - def collins_plotting(self): # define function - - # retrieving outputs --------------------------- - # retrieve all outputs and include in self - from retr_out import retr_out - - # path where gas-phase chemistry results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Collins2018/output/Collins2018_allprocesses_gasphaseHONOprod' - - for prog in retr_out(self): # call on modules to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - - - # finished retrieving outputs ------------------- - - # just the relevant results - comp_names = self.ro_obj.names_of_comp - temper = self.ro_obj.env_cond[:, 0] - timehr = self.ro_obj.thr - Cfac = np.array((self.ro_obj.cfac)) - y_MW = self.ro_obj.comp_MW - yrec = self.ro_obj.yrec[:, :] - num_comp = self.ro_obj.nc - - # get indices of all results between hours 2 and 3.12 - tindx = (timehr>=2.0)*(timehr<=3.12) - - - # number of time points - tnum = sum(tindx) - - # prepare for holding concentrations of NO2 (for gas-phase - # chemistry case only) and HONO (for all cases) (ppb) - res = np.zeros((tnum, 6)) - - # get indices of NO2 and HONO in gas phase - NO2i = comp_names.index('NO2') - HONOi = comp_names.index('HONO') - - # get relevant gas-phase concentrations (ppb) for gas-phase - # chemistry case - res[:, 0] = yrec[tindx, NO2i] - res[:, 1] = yrec[tindx, HONOi] - - # path where surface-phase chemistry results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Collins2018/output/Collins2018_allprocesses_surfacephaseHONOprod' - - for prog in retr_out(self): # call on module to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - yrec = self.ro_obj.yrec[:, :] - timehr1 = self.ro_obj.thr - - # because the other runs use the 2 hour point of the gas-phase - # reaction runs as the starting point, get first 0 to 1.12 hour - # indices for these runs - tindx1 = (timehr1>=0.0)*(timehr1<=1.12) - - res[:, 2] = yrec[tindx1, HONOi] - - # path where no chemistry results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Collins2018/output/Collins2018_allprocesses_nochem' - - for prog in retr_out(self): # call on module to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - yrec = self.ro_obj.yrec[:, :] - res[:, 3] = yrec[tindx1, HONOi] - - # path where no equilibrium results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Collins2018/output/Collins2018_allprocesses_noequilib' - - for prog in retr_out(self): # call on module to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - yrec = self.ro_obj.yrec[:, :] - res[:, 4] = yrec[tindx1, HONOi] - - # path where air exchange only results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Collins2018/output/Collins2018_airexchangeonly' - - for prog in retr_out(self): # call on module to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - yrec = self.ro_obj.yrec[:, :] - res[:, 5] = yrec[tindx1, HONOi] - - munit = '(ppb)' - - - # setup figure - fig = plt.figure(figsize=(14, 7)) - - ax0 = fig.add_subplot(1, 1, 1) - par1 = ax0.twinx() # first parasite axis - - - xobs = [0., 1.e3, 2.e3, 3.e3, 4.e3] - yobs = [35., 15., 10., 7., 5.] - - p4, = ax0.plot(xobs, yobs, marker = 's', color = 'orange', label = 'obs. NO2') - - - - p3, = ax0.plot((timehr[tindx]-2.)*3.6e3, res[:, 0], '-k', label = 'NO2 gas-phase chem.') - - xobs = [0., 1.e3, 2.e3, 3.e3, 4.e3] - yobs = [31., 13., 10., 9., 8.] - - p10, = par1.plot(xobs, yobs, 'g', marker = 'o', label = 'obs. HONO') - - - p5, = par1.plot((timehr[tindx]-2.)*3.6e3, res[:, 1], '-k', linewidth=3.0, label = 'HONO gas-phase chem.') - p6, = par1.plot((timehr1[tindx1])*3.6e3, res[:, 2], '-m', linewidth=3.0, label = 'HONO surface-phase chem.') - p7, = par1.plot((timehr1[tindx1])*3.6e3, res[:, 3], '--k', linewidth=1.0, label = 'HONO no chem.') - p8, = par1.plot((timehr1[tindx1])*3.6e3, res[:, 4], '-c', linewidth=1.0, label = 'HONO no equilib.') - p9, = par1.plot((timehr1[tindx1])*3.6e3, res[:, 5], '--c', linewidth=1.0, label = 'HONO air exchange only') - - ax0.set_ylabel(r'$\mathrm{NO_{2}}$ ' + munit, fontsize = 18) - ax0.set_xlabel('Elapsed Time (s)', fontsize = 18) - ax0.yaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') - ax0.xaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') - par1.set_ylabel(r'$\mathrm{HONO}$ ' + munit, rotation = 270, fontsize = 18, labelpad=20) - par1.yaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') - - # figure title - fig.suptitle('Figure 4 of Collins et al. 2018 (doi.org/10.1021/acs.est.8b04512)') - - fig.tight_layout() # space out subplots - plt.legend(fontsize=18, handles=[p4, p3, p10, p5, p6, p7, p8, p9] , loc=1, fancybox=True, framealpha=0.5) - plt.show() # show figure - - return() # end function - -# instantiate -plotter = self() -plotter.collins_plotting() # call function \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Alvarez2013/inputs/HOM_xml.xml b/PyCHAM/input/ind_AQ_ex/Collins2018/HOM_xml.xml old mode 100755 new mode 100644 similarity index 100% rename from PyCHAM/input/ind_AQ_ex/Alvarez2013/inputs/HOM_xml.xml rename to PyCHAM/input/ind_AQ_ex/Collins2018/HOM_xml.xml diff --git a/PyCHAM/input/ind_AQ_ex/Collins2018/chem_schem_Collins.kpp b/PyCHAM/input/ind_AQ_ex/Collins2018/chem_schem_Collins.kpp new file mode 100644 index 00000000..ea7d2f0f --- /dev/null +++ b/PyCHAM/input/ind_AQ_ex/Collins2018/chem_schem_Collins.kpp @@ -0,0 +1,3 @@ +{1.} O3 + NO = NO2 : 1.E-13 ; +#2.} NO2 HONO : 2.E-13 ; +!3.} NO2 = HONO : 3.E-13 ; \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Collins2018/input/.DS_Store b/PyCHAM/input/ind_AQ_ex/Collins2018/input/.DS_Store deleted file mode 100644 index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeH~Jr2S!425mzP>H1@V-^m;4Wg<&0T*E43hX&L&p$$qDprKhvt+--jT7}7np#A3 zem<@ulZcFPQ@L2!n>{z**++&mCkOWA81W14cNZlEfg7;MkzE(HCqgga^y>{tEnwC%0;vJ&^%eQ zLs35+`xjp>T0 - - -CCCCCCCCCCCCC - - -CCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - - -CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - - + + + +CCCCCCCCCCCCC + + +CCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC + + \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Lunderberg2020/lunderberg_plotting.py b/PyCHAM/input/ind_AQ_ex/Lunderberg2020/lunderberg_plotting.py old mode 100755 new mode 100644 index 1f55ff82..d4228633 --- a/PyCHAM/input/ind_AQ_ex/Lunderberg2020/lunderberg_plotting.py +++ b/PyCHAM/input/ind_AQ_ex/Lunderberg2020/lunderberg_plotting.py @@ -1,315 +1,297 @@ -'''code for generating plots from the PyCHAM/PyCHAM/inputs/ind_AQ_ex/Lunderberg2020 simulation, -in the style of Figure 2 and Figure 3 of Lunderberg et al. 2020: -https://dx.doi.org/10.1021/acs.est.0c00966. The purpose is to show that PyCHAM is able to -reproduce observations of indoor air. Note that the user should adjust the file path to suit -their directory''' -# Simon O'Meara (University of Manchester, National Centre for Atmospheric Science) 2023 - -# import dependencies -import sys -import matplotlib.pyplot as plt -import numpy as np -import scipy.constants as si - -# define class -class self: - - # path where results saved - dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Lunderberg2020/outputs/Lundenberg2020' - - # path where retr_out module saved (note that by default this is saved in 'PyCHAM home directory/PyCHAM' folder - ret_path = '/Users/user/Documents/GitHub/PyCHAM/PyCHAM' - - # allow access to retr_out module - sys.path.insert(0, ret_path) - - def lunderberg_plotting(self): # define function - - # retrieving outputs --------------------------- - # retrieve all outputs and include in self - from retr_out import retr_out - - for prog in retr_out(self): # call on modules to solve problem - - if (isinstance(prog, str)): # check if it's a message - mess = prog - - - # finished retrieving outputs ------------------- - - # just the relevant results - comp_names = self.ro_obj.names_of_comp - temper = self.ro_obj.env_cond[:, 0] - timehr = self.ro_obj.thr - Cfac = np.array((self.ro_obj.cfac)) - y_MW = self.ro_obj.comp_MW - yrec = self.ro_obj.yrec[:, :] - num_comp = self.ro_obj.nc - - # prepare for holding concentrations (ug/m3) - res = np.zeros((10, 3)) - - # prepare for holding gradients (ug/m3/K) - m = np.zeros((10)) - - tempers = [288., 290., 292.] # temperatues to consider (K) - - # get gas+particle mass concentrations of C13-C22 ready for abundance vs. temperature plot - - compcnt = 0 # count on components - - # just gas-phase concentrations first (ppb) - for Cnum in ['C13', 'C14', 'C15', 'C16', 'C17', 'C18', 'C19', 'C20', 'C21', 'C22']: - indx = comp_names.index(Cnum) # get index - - tcnt = 0 # count on temperatures - for tempern in tempers: # loop through temperatures - last_time_of_this_temp = timehr[temper == tempern][-1] - - # concentration (# molecules/cm3) - res[compcnt, tcnt] = yrec[timehr == last_time_of_this_temp, indx]*Cfac[timehr == last_time_of_this_temp] - - # add particle-phase concentration (# molecules/cm3) - res[compcnt, tcnt] += yrec[timehr == last_time_of_this_temp, indx+num_comp] - - # convert to ug/m3 - res[compcnt, tcnt] = (res[compcnt, tcnt]/si.N_A)*y_MW[indx]*1.e12 - - tcnt += 1 # count on temperatures - - # estimate gradient (ug/m3/K) - m[compcnt] = (res[compcnt, -1] - res[compcnt, 0])/(tempers[-1] - tempers[0]) - - compcnt += 1 # count on components - - # unicode for units - munit = str('(' + u'\u03BC' + 'g m' + u'\u207B' + u'\u00B3' + ' K' + u'\u207B' + u'\u00B9' + ')') - cunit = str('(' + u'\u03BC' + 'g m' + u'\u207B' + u'\u00B3' + ')') - - # setup figure - fig = plt.figure(figsize=(14, 7)) - - ax0 = fig.add_subplot(5, 3, 1) - ax0.plot(tempers, res[0, :], 'x-') - ax0.set_title('C13 bin') - ax0.text(288., 12.5, str('m = ' + str(round(m[0], 1)))) - - ax1 = fig.add_subplot(5, 3, 2) - ax1.plot(tempers, res[1, :], 'x-') - ax1.set_title('C14 bin') - ax1.text(288., 9., str('m = ' + str(round(m[1], 1)))) - - ax3 = fig.add_subplot(5, 3, 4) - ax3.plot(tempers, res[2, :], 'x-') - ax3.set_title('C15 bin') - ax3.text(288., 6.5, str('m = ' + str(round(m[2], 1)))) - - ax4 = fig.add_subplot(5, 3, 5) - ax4.plot(tempers, res[3, :], 'x-') - ax4.set_title('C16 bin') - ax4.text(288., 5., str('m = ' + str(round(m[3], 1)))) - - ax2 = fig.add_subplot(1, 3, 3) - ax2.plot(range(13, 23), m, 'x-') - ax2.set_ylabel(r'Fit Slope ' + munit, fontsize = 18) - ax2.set_xlabel('Alkane-Equivalent Volatility Bin', fontsize = 18) - ax2.yaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') - ax2.xaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') - ax2.text(15., 1., str('m = ' + str(round(((m[-1]-m[0])/(23.-13.)), 1)))) - - ax5 = fig.add_subplot(5, 3, 7) - ax5.plot(tempers, res[4, :], 'x-') - ax5.set_title('C17 bin') - ax5.set_ylabel(r'SVOC Concentration ' + cunit, fontsize = 18) - ax5.text(288., 3., str('m = ' + str(round(m[4], 1)))) - - ax6 = fig.add_subplot(5, 3, 8) - ax6.plot(tempers, res[5, :], 'x-') - ax6.set_title('C18 bin') - ax6.text(288., 3., str('m = ' + str(round(m[5], 1)))) - - ax7 = fig.add_subplot(5, 3, 10) - ax7.plot(tempers, res[6, :], 'x-') - ax7.set_title('C19 bin') - ax7.text(288., 2.5, str('m = ' + str(round(m[6], 1)))) - - ax8 = fig.add_subplot(5, 3, 11) - ax8.plot(tempers, res[7, :], 'x-') - ax8.set_title('C20 bin') - ax8.text(288., 1.5, str('m = ' + str(round(m[7], 1)))) - - ax9 = fig.add_subplot(5, 3, 13) - ax9.plot(tempers, res[8, :], 'x-') - ax9.set_title('C21 bin') - ax9.set_xlabel('Temperature (K)', fontsize = 18) - ax9.text(288., 0.75, str('m = ' + str(round(m[8], 1)))) - - ax10 = fig.add_subplot(5, 3, 14) - ax10.plot(tempers, res[9, :], 'x-') - ax10.set_title('C22 bin') - ax10.set_xlabel('Temperature (K)', fontsize = 18) - ax10.text(288., 0.4, str('m = ' + str(round(m[9], 1)))) - - # figure title - fig.suptitle('Figure 2 of Lunderberg et al. 2020 (doi.org/10.1021/acs.est.0c00966)') - - fig.tight_layout() # space out subplots +'''code for generating plots from the PyCHAM/PyCHAM/inputs/ind_AQ_ex/Lunderberg2020 simulation, +in the style of Figure 2 and Figure 3 of Lunderberg et al. 2020: +https://dx.doi.org/10.1021/acs.est.0c00966. The purpose is to show that PyCHAM is able to +reproduce observations of indoor air. Note that the user should adjust the file path to suit +their directory''' +# Simon O'Meara (University of Manchester, National Centre for Atmospheric Science) 2023 + +# import dependencies +import sys +import matplotlib.pyplot as plt +import numpy as np +import scipy.constants as si + +# define class +class self: + + # path where results saved + dir_path = 'C:\\Users\\Psymo\\Desktop\\PyCHAM\\PyCHAM\\PyCHAM\\output\\Lunderberg_scheme\\Lundenberg2020' + + # path where retr_out module saved (note that by default this is saved in 'PyCHAM home directory/PyCHAM' folder + ret_path = 'C:\\Users\\Psymo\\Desktop\\PyCHAM\\PyCHAM\\PyCHAM' + + # allow access to retr_out module + sys.path.insert(0, ret_path) + + def lunderberg_plotting(self): # define function + + # retrieving outputs --------------------------- + # retrieve all outputs and include in self + from retr_out import retr_out + + for prog in retr_out(self): # call on modules to solve problem + + if (isinstance(prog, str)): # check if it's a message + mess = prog + + + # finished retrieving outputs ------------------- + + # just the relevant results + comp_names = self.ro_obj.names_of_comp + temper = self.ro_obj.env_cond[:, 0] + timehr = self.ro_obj.thr + Cfac = np.array((self.ro_obj.cfac)) + y_MW = self.ro_obj.comp_MW + yrec = self.ro_obj.yrec[:, :] + num_comp = self.ro_obj.nc + + # prepare for holding concentrations (ug/m3) + res = np.zeros((10, 3)) + + # prepare for holding gradients (ug/m3/K) + m = np.zeros((10)) + + tempers = [288., 290., 292.] # temperatues to consider (K) + + # get gas+particle mass concentrations of C13-C22 ready for abundance vs. temperature plot + + compcnt = 0 # count on components + + # just gas-phase concentrations first (ppb) + for Cnum in ['C13', 'C14', 'C15', 'C16', 'C17', 'C18', 'C19', 'C20', 'C21', 'C22']: + indx = comp_names.index(Cnum) # get index + + tcnt = 0 # count on temperatures + for tempern in tempers: # loop through temperatures + last_time_of_this_temp = timehr[temper == tempern][-1] + + # concentration (# molecules/cm3) + res[compcnt, tcnt] = yrec[timehr == last_time_of_this_temp, indx]*Cfac[timehr == last_time_of_this_temp] + + # add particle-phase concentration (# molecules/cm3) + res[compcnt, tcnt] += yrec[timehr == last_time_of_this_temp, indx+num_comp] + + # convert to ug/m3 + res[compcnt, tcnt] = (res[compcnt, tcnt]/si.N_A)*y_MW[indx]*1.e12 + + tcnt += 1 # count on temperatures + + # estimate gradient (ug/m3/K) + m[compcnt] = (res[compcnt, -1] - res[compcnt, 0])/(tempers[-1] - tempers[0]) + + compcnt += 1 # count on components + + # unicode for units + munit = str('(' + u'\u03BC' + 'g m' + u'\u207B' + u'\u00B3' + ' K' + u'\u207B' + u'\u00B9' + ')') + cunit = str('(' + u'\u03BC' + 'g m' + u'\u207B' + u'\u00B3' + ')') + + # setup figure + fig = plt.figure(figsize=(14, 7)) + + ax0 = fig.add_subplot(5, 3, 1) + ax0.plot(tempers, res[0, :], 'x-') + ax0.set_title('C13 bin') + ax0.text(288., 12.5, str('m = ' + str(round(m[0], 1)))) + + ax1 = fig.add_subplot(5, 3, 2) + ax1.plot(tempers, res[1, :], 'x-') + ax1.set_title('C14 bin') + ax1.text(288., 9., str('m = ' + str(round(m[1], 1)))) + + ax3 = fig.add_subplot(5, 3, 4) + ax3.plot(tempers, res[2, :], 'x-') + ax3.set_title('C15 bin') + ax3.text(288., 6.5, str('m = ' + str(round(m[2], 1)))) + + ax4 = fig.add_subplot(5, 3, 5) + ax4.plot(tempers, res[3, :], 'x-') + ax4.set_title('C16 bin') + ax4.text(288., 5., str('m = ' + str(round(m[3], 1)))) + + ax2 = fig.add_subplot(1, 3, 3) + ax2.plot(range(13, 23), m, 'x-') + ax2.set_ylabel(r'Fit Slope ' + munit, fontsize = 18) + ax2.set_xlabel('Alkane-Equivalent Volatility Bin', fontsize = 18) + ax2.yaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') + ax2.xaxis.set_tick_params(labelsize = 18, direction = 'out', which = 'both') + ax2.text(15., 1., str('m = ' + str(round(((m[-1]-m[0])/(23.-13.)), 1)))) + + ax5 = fig.add_subplot(5, 3, 7) + ax5.plot(tempers, res[4, :], 'x-') + ax5.set_title('C17 bin') + ax5.set_ylabel(r'SVOC Concentration ' + cunit, fontsize = 18) + ax5.text(288., 3., str('m = ' + str(round(m[4], 1)))) + + ax6 = fig.add_subplot(5, 3, 8) + ax6.plot(tempers, res[5, :], 'x-') + ax6.set_title('C18 bin') + ax6.text(288., 3., str('m = ' + str(round(m[5], 1)))) + + ax7 = fig.add_subplot(5, 3, 10) + ax7.plot(tempers, res[6, :], 'x-') + ax7.set_title('C19 bin') + ax7.text(288., 2.5, str('m = ' + str(round(m[6], 1)))) + + ax8 = fig.add_subplot(5, 3, 11) + ax8.plot(tempers, res[7, :], 'x-') + ax8.set_title('C20 bin') + ax8.text(288., 1.5, str('m = ' + str(round(m[7], 1)))) + + ax9 = fig.add_subplot(5, 3, 13) + ax9.plot(tempers, res[8, :], 'x-') + ax9.set_title('C21 bin') + ax9.set_xlabel('Temperature (K)', fontsize = 18) + ax9.text(288., 0.75, str('m = ' + str(round(m[8], 1)))) + + ax10 = fig.add_subplot(5, 3, 14) + ax10.plot(tempers, res[9, :], 'x-') + ax10.set_title('C22 bin') + ax10.set_xlabel('Temperature (K)', fontsize = 18) + ax10.text(288., 0.4, str('m = ' + str(round(m[9], 1)))) + + # figure title + fig.suptitle('Figure 2 of Lunderberg et al. 2020 (doi.org/10.1021/acs.est.0c00966)') + + fig.tight_layout() # space out subplots + plt.show() # show figure + + # remember gradients + mtempers = np.zeros((len(m))) + mtempers[:] = m[:] + + # prepare for holding concentrations (ug/m3) + res = np.zeros((10, 3)) + + # prepare for holding gradients (ug/m3/K) + m = np.zeros((10)) + # get gas+particle mass concentrations of C24-C31 ready for abundance vs. [PM2.5] plot + + compcnt = 0 # count on components + + # components of interest + for Cnum in ['C24', 'C25', 'C26', 'C27', 'C28', 'C29', 'C30', 'C31']: + indx = comp_names.index(Cnum) # get index + + tcnt = 0 # count on [PM2.5]s + + PM2p5 = np.zeros((3)) # prepare to hold particle mass concentrations + # loop through PM2.5 concentrations at 292 K - note that the + # PM2.5 concentration varies every 5 hours in the final 15 hours of simulation + for last_time_of_this_temp in [15., 20., 25.]: + + # get the PM2.5 concentration (ug/m3) + PM2p5[tcnt] = np.sum(((yrec[timehr == last_time_of_this_temp, num_comp:num_comp*2]/si.N_A)*y_MW)*1.e12) + + # gas-phase concentration (# molecules/cm3) + res[compcnt, tcnt] = yrec[timehr == last_time_of_this_temp, indx]*Cfac[timehr == last_time_of_this_temp] + + # add particle-phase concentration (# molecules/cm3) + res[compcnt, tcnt] += yrec[timehr == last_time_of_this_temp, indx+num_comp] + + # convert to ug/m3 + res[compcnt, tcnt] = (res[compcnt, tcnt]/si.N_A)*y_MW[indx]*1.e12 + + tcnt += 1 # count on [PM2.5]s + + # estimate gradient (ug/m3/K) + m[compcnt] = (res[compcnt, -1] - res[compcnt, 0])/(PM2p5[-1] - PM2p5[0]) + + compcnt += 1 # count on components + + # setup figure + fig2 = plt.figure(figsize = (14, 7)) + + ax0 = fig2.add_subplot(2, 4, 1) + ax0.plot(PM2p5, res[0, :], 'x-') + ax0.set_title('C24 bin') + ax0.set_ylim((0., 0.15)) + ax0.text(1., 0.13, str('m = ' + str(round(m[0], 3)))) + + ax1 = fig2.add_subplot(2, 4, 2) + ax1.plot(PM2p5, res[1, :], 'x-') + ax1.set_title('C25 bin') + ax1.set_ylim((0., 0.15)) + ax1.text(1., 0.13, str('m = ' + str(round(m[1], 3)))) + + ax2 = fig2.add_subplot(2, 4, 3) + ax2.plot(PM2p5, res[2, :], 'x-') + ax2.set_title('C26 bin') + ax2.set_ylim((0., 0.15)) + ax2.text(1., 0.13, str('m = ' + str(round(m[2], 3)))) + + ax3 = fig2.add_subplot(2, 4, 4) + ax3.plot(PM2p5, res[3, :], 'x-') + ax3.set_title('C27 bin') + ax3.set_ylim((0., 0.15)) + ax3.text(1., 0.13, str('m = ' + str(round(m[3], 3)))) + + ax4 = fig2.add_subplot(2, 4, 5) + ax4.plot(PM2p5, res[4, :], 'x-') + ax4.set_title('C28 bin') + ax4.set_ylim((0., 0.15)) + ax4.text(1., 0.13, str('m = ' + str(round(m[4], 3)))) + ax4.set_ylabel(r'SVOC Concentration ' + cunit, fontsize = 18) + + ax5 = fig2.add_subplot(2, 4, 6) + ax5.plot(PM2p5, res[5, :], 'x-') + ax5.set_title('C29 bin') + ax5.set_ylim((0., 0.15)) + ax5.text(1., 0.13, str('m = ' + str(round(m[5], 3)))) + + ax6 = fig2.add_subplot(2, 4, 7) + ax6.plot(PM2p5, res[6, :], 'x-') + ax6.set_title('C30 bin') + ax6.set_ylim((0., 0.15)) + ax6.text(1., 0.13, str('m = ' + str(round(m[6], 3)))) + ax6.set_xlabel(r'PM2.5 Concentration ' + cunit, fontsize = 18) + + + ax7 = fig2.add_subplot(2, 4, 8) + ax7.plot(PM2p5, res[7, :], 'x-') + ax7.set_title('C31 bin') + ax7.set_ylim((0., 0.15)) + ax7.text(1., 0.13, str('m = ' + str(round(m[7], 3)))) + + # figure title + fig2.suptitle('Figure 3 of Lunderberg et al. 2020 (doi.org/10.1021/acs.est.0c00966)') + + fig2.tight_layout() # space out subplots plt.show() # show figure - # remember these results - res_very_vol = np.zeros((res.shape[0], res.shape[1])) - res_very_vol[:, :] = res[:, :] - - # remember gradients - mtempers = np.zeros((len(m))) - mtempers[:] = m[:] - - # prepare for holding concentrations (ug/m3) - res = np.zeros((10, 3)) - - # prepare for holding gradients (ug/m3/K) - m = np.zeros((10)) - # get gas+particle mass concentrations of C24-C31 ready for abundance vs. [PM2.5] plot - - compcnt = 0 # count on components - - # components of interest - for Cnum in ['C24', 'C25', 'C26', 'C27', 'C28', 'C29', 'C30', 'C31']: - indx = comp_names.index(Cnum) # get index - - tcnt = 0 # count on [PM2.5]s - - PM2p5 = np.zeros((3)) # prepare to hold particle mass concentrations - # loop through PM2.5 concentrations at 292 K - note that the - # PM2.5 concentration varies every 5 hours in the final 15 hours of simulation - for last_time_of_this_temp in [15., 20., 25.]: - - # get the PM2.5 concentration (ug/m3) - PM2p5[tcnt] = np.sum(((yrec[timehr == last_time_of_this_temp, num_comp:num_comp*2]/si.N_A)*y_MW)*1.e12) - - # gas-phase concentration (# molecules/cm3) - res[compcnt, tcnt] = yrec[timehr == last_time_of_this_temp, indx]*Cfac[timehr == last_time_of_this_temp] - - # add particle-phase concentration (# molecules/cm3) - res[compcnt, tcnt] += yrec[timehr == last_time_of_this_temp, indx+num_comp] - - # convert to ug/m3 - res[compcnt, tcnt] = (res[compcnt, tcnt]/si.N_A)*y_MW[indx]*1.e12 - - tcnt += 1 # count on [PM2.5]s - - # estimate gradient (ug/m3/K) - m[compcnt] = (res[compcnt, -1] - res[compcnt, 0])/(PM2p5[-1] - PM2p5[0]) - - compcnt += 1 # count on components - - # setup figure - fig2 = plt.figure(figsize = (14, 7)) - - ax0 = fig2.add_subplot(2, 4, 1) - ax0.plot(PM2p5, res[0, :], 'x-') - ax0.set_title('C24 bin') - ax0.set_ylim((0., 0.15)) - ax0.text(1., 0.13, str('m = ' + str(round(m[0], 3)))) - - ax1 = fig2.add_subplot(2, 4, 2) - ax1.plot(PM2p5, res[1, :], 'x-') - ax1.set_title('C25 bin') - ax1.set_ylim((0., 0.15)) - ax1.text(1., 0.13, str('m = ' + str(round(m[1], 3)))) - - ax2 = fig2.add_subplot(2, 4, 3) - ax2.plot(PM2p5, res[2, :], 'x-') - ax2.set_title('C26 bin') - ax2.set_ylim((0., 0.15)) - ax2.text(1., 0.13, str('m = ' + str(round(m[2], 3)))) - - ax3 = fig2.add_subplot(2, 4, 4) - ax3.plot(PM2p5, res[3, :], 'x-') - ax3.set_title('C27 bin') - ax3.set_ylim((0., 0.15)) - ax3.text(1., 0.13, str('m = ' + str(round(m[3], 3)))) - - ax4 = fig2.add_subplot(2, 4, 5) - ax4.plot(PM2p5, res[4, :], 'x-') - ax4.set_title('C28 bin') - ax4.set_ylim((0., 0.15)) - ax4.text(1., 0.13, str('m = ' + str(round(m[4], 3)))) - ax4.set_ylabel(r'SVOC Concentration ' + cunit, fontsize = 18) - - ax5 = fig2.add_subplot(2, 4, 6) - ax5.plot(PM2p5, res[5, :], 'x-') - ax5.set_title('C29 bin') - ax5.set_ylim((0., 0.15)) - ax5.text(1., 0.13, str('m = ' + str(round(m[5], 3)))) - - ax6 = fig2.add_subplot(2, 4, 7) - ax6.plot(PM2p5, res[6, :], 'x-') - ax6.set_title('C30 bin') - ax6.set_ylim((0., 0.15)) - ax6.text(1., 0.13, str('m = ' + str(round(m[6], 3)))) - ax6.set_xlabel(r'PM2.5 Concentration ' + cunit, fontsize = 18) - - - ax7 = fig2.add_subplot(2, 4, 8) - ax7.plot(PM2p5, res[7, :], 'x-') - ax7.set_title('C31 bin') - ax7.set_ylim((0., 0.15)) - ax7.text(1., 0.13, str('m = ' + str(round(m[7], 3)))) - - # figure title - fig2.suptitle('Figure 3 of Lunderberg et al. 2020 (doi.org/10.1021/acs.est.0c00966)') - - fig2.tight_layout() # space out subplots - plt.show() # show figure - - # summary plot ----------------------------------------------------- - # finally, create a summary plot (e.g. for posters or abstracts) - # setup figure - fig3 = plt.figure(figsize=(7, 3)) - - xobs = np.array((288., 292.)) - yobs = -183.+0.672*xobs - - mPyCHAM = str(round(mtempers[0], 3)) - - ax0 = fig3.add_subplot(1, 2, 1) - ax0.plot(tempers, res_very_vol[0, :], 'x-', label = str('PyCHAM (m = ' + mPyCHAM + ')')) - ax0.plot(xobs, yobs, '-', label = 'obs. (m = 0.672)') - ax0.set_title('C13 bin', fontsize = 18) - ax0.set_ylim((9., 16.)) - ax0.set_yticks([10., 15.]) - ax0.set_yticklabels([10., 15.], fontsize=18) - ax0.set_xticks([288., 290., 292.]) - ax0.set_xticklabels([288., 290., 292.], fontsize=18) - #ax0.text(288., 0.13, str('$\mathrm{m_{PyCHAM}}$ = ' + str(round(mtempers[0], 3))), fontsize = 18) - ax0.set_ylabel(r'SVOC Concentration ' + cunit, fontsize = 18) - ax0.set_xlabel('Temperature (K)', fontsize = 18) - ax0.legend(fontsize=18, loc=1, fancybox=True, framealpha=0.5) - - xobs = np.array((0.2, 1.5)) - yobs = 0.02+0.028*xobs - - mPyCHAM = str(round(m[7], 3)) - - ax1 = fig3.add_subplot(1, 2, 2) - ax1.plot(PM2p5, res[7, :], 'x-', label = str('PyCHAM (m = ' + mPyCHAM + ')')) - ax1.plot(xobs, yobs, '-', label = 'obs. (m = 0.028)') - ax1.set_title('C31 bin', fontsize = 18) - ax1.set_ylim((0., 0.075)) - ax1.set_yticks([0.000, 0.025, 0.050]) - ax1.set_yticklabels([0.000, 0.025, 0.050], fontsize=18) - ax1.set_xticks([0.0, 0.5, 1.0, 1.5]) - ax1.set_xticklabels([0.0, 0.5, 1.0, 1.5], fontsize=18) - #ax1.text(1., 0.04, str('m = ' + str(round(m[7], 3))), fontsize = 18) - ax1.set_xlabel(r'PM2.5 Concentration ' + cunit, fontsize = 18) - ax1.legend(fontsize=18, loc=1, fancybox=True, framealpha=0.5) - fig2.tight_layout() # space out subplots + # summary plot ----------------------------------------------------- + # finally, create a summary plot (e.g. for posters or abstracts) + # setup figure + fig3 = plt.figure(figsize=(7, 3)) + + ax0 = fig3.add_subplot(1, 2, 1) + ax0.plot(tempers, res[0, :], 'x-') + ax0.set_title('C13 bin', fontsize = 18) + ax0.set_ylim((0., 0.15)) + ax0.set_yticks([0.00, 0.05, 0.10, 0.15]) + ax0.set_yticklabels([0.00, 0.05, 0.10, 0.15], fontsize=18) + ax0.set_xticks([288., 290., 292.]) + ax0.set_xticklabels([288., 290., 292.], fontsize=18) + ax0.text(288., 0.13, str('m = ' + str(round(mtempers[0], 3))), fontsize = 18) + ax0.set_ylabel(r'SVOC Concentration ' + cunit, fontsize = 18) + ax0.set_xlabel('Temperature (K)', fontsize = 18) - plt.show() # show figure - - return() # end function - -# instantiate -plotter = self() -plotter.lunderberg_plotting() # call function + + ax1 = fig3.add_subplot(1, 2, 2) + ax1.plot(PM2p5, res[7, :], 'x-') + ax1.set_title('C31 bin', fontsize = 18) + ax1.set_ylim((0., 0.05)) + ax1.set_yticks([0.000, 0.025, 0.050]) + ax1.set_yticklabels([0.000, 0.025, 0.050], fontsize=18) + ax1.set_xticks([0.0, 0.5, 1.0, 1.5]) + ax1.set_xticklabels([0.0, 0.5, 1.0, 1.5], fontsize=18) + ax1.text(1., 0.04, str('m = ' + str(round(m[7], 3))), fontsize = 18) + ax1.set_xlabel(r'PM2.5 Concentration ' + cunit, fontsize = 18) + fig2.tight_layout() # space out subplots + plt.show() # show figure + + return() # end function + +# instantiate +plotter = self() +plotter.lunderberg_plotting() # call function \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Tran2017/.DS_Store b/PyCHAM/input/ind_AQ_ex/Tran2017/.DS_Store deleted file mode 100644 index 533a0b9d4997e695388a917319f27aaacb0b4756..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHK%}N6?5T3C`miE${9`g#ldx&Ml2j~k(EvV3T7i{mLPtrH>*{Gbe{9xmPolr5lD%Kj z3vH;S9Ubp~wBH}w*G*k7R?PzX>gp!FecZp_p870*^=Y4f@H9FgMMy9Z3r9u9v$ek1OUo2S_NaNB_t*}X2)U(3xq8cXrb&S z23t7v$^EipF|=@ET^V_N<*(v}b#>^Ix)W!^=!1b^pv%C(rW3jU@9@j?7Wv(fm<0pD zz&~SvhxNRk;iLR+J^4JjYZKZ7nuz!n89*@ZJOVJ0bL3i$W=}GPUv?~pl120y4vdF@ M5)xf7a0UiG0pD3I&;S4c diff --git a/PyCHAM/input/ind_AQ_ex/Tran2017/Tran_plotting.py b/PyCHAM/input/ind_AQ_ex/Tran2017/Tran_plotting.py deleted file mode 100755 index e8b7e4a8..00000000 --- a/PyCHAM/input/ind_AQ_ex/Tran2017/Tran_plotting.py +++ /dev/null @@ -1,116 +0,0 @@ -'''code for generating plots from the PyCHAM/PyCHAM/inputs/ind_AQ_ex/Tran2017 simulation, -in the style of Figure 3 of Tran et al. 2017: -https://doi.org/10.1177/1420326X15610798. The purpose is to show that PyCHAM is able to -reproduce observations of indoor air. Note that the user should adjust the file path to suit -their directory''' -# Simon O'Meara (University of Manchester, National Centre for Atmospheric Science) 2023 - -# import dependencies -import sys -import matplotlib.pyplot as plt -import numpy as np -import scipy.constants as si - -# define class -class self: - - # path where retr_out module saved (note that by default this is saved in 'PyCHAM home directory/PyCHAM' folder - ret_path = '/Users/user/Documents/GitHub/PyCHAM/PyCHAM' - - # allow access to retr_out module - sys.path.insert(0, ret_path) - - def plotting(self): # define function - - # retrieving outputs --------------------------- - # retrieve all outputs and include in self - from retr_out import retr_out - - # path where gas-phase chemistry results saved - self.dir_path = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Tran2017/output/Tran2017_output' - - for prog in retr_out(self): # call on modules to get results - - if (isinstance(prog, str)): # check if it's a message - mess = prog - - - # finished retrieving outputs ------------------- - - # just the relevant results - comp_names = self.ro_obj.names_of_comp - temper = self.ro_obj.env_cond[:, 0] - timehr = self.ro_obj.thr - Cfac = np.array((self.ro_obj.cfac)) - y_MW = self.ro_obj.comp_MW - yrec = self.ro_obj.yrec[:, :] - num_comp = self.ro_obj.nc - num_sb = self.ro_obj.nsb - rbou_rec = np.zeros((self.ro_obj.rad.shape[0], self.ro_obj.rad.shape[1])) - rbou_rec[:, :] = self.ro_obj.rad[:, :] - - # number of actual particle size bins - num_asb = (num_sb-self.ro_obj.wf) - - import scipy.constants as si - # particle-phase concentrations of all components (# molecules/cm3) - if (self.ro_obj.wf > 0): # wall on - ppc = yrec[:, num_comp:-num_comp*self.ro_obj.wf] - if (self.ro_obj.wf == 0): # wall off - ppc = yrec[:, num_comp::] - - # tile molar weights over size bins and times - y_mwt = np.tile(np.array((self.ro_obj.comp_MW)).reshape(1, -1), (1, num_asb)) - y_mwt = np.tile(y_mwt, (ppc.shape[0], 1)) - # convert from # molecules/cm3 to ug/m3 - ppc = (ppc/si.N_A)*y_mwt*1.e12 - - # get index of size bins with diameters between 2 um and 10 um - coarse_index = (rbou_rec[:, 1::]*2.>2.)*(rbou_rec[:, 1::]*2.<=10.) - - # repeat index over components - coarse_index = np.repeat(coarse_index, num_comp, axis=1) - - # zero components outside the coarse size interval - ppc = ppc*coarse_index - - # sum over components and size bins (ug/m3) - ppc = np.sum(ppc, axis=1) - - # get indices of all results between hours 0 and 10 - tindx = (timehr>=0.0)*(timehr<=10.) - - # state the units - munit = str('(' + u'\u03BC' + 'g/m' + u'\u00B3' + ')') - - - # setup figure - fig = plt.figure(figsize=(14, 7)) - - ax0 = fig.add_subplot(1, 1, 1) - - xobs = [120., 220., 320., 420., 520., 580.] - yobs = [168., 45., 20., 10., 5., 4.] - - p4, = ax0.plot(xobs, yobs, 'sk', label = '$\mathrm{Obs. Indoor\, PM_{2-10}}$') - - p3, = ax0.plot(timehr[tindx]*60., ppc[tindx], '.k', label = '$\mathrm{Sim. Indoor\, PM_{2-10}}$') - p5, = ax0.plot(timehr[tindx]*60., np.ones(51)*8., '-k', label = '$\mathrm{Obs. Outdoor\, PM_{2-10}}$') - - ax0.set_ylabel(r'$\mathrm{PM_{2-10} concentrations}$ ' + munit, fontsize = 18) - ax0.set_xlabel(r'Time (minute)', fontsize = 18) - ax0.yaxis.set_tick_params(labelsize = 18, direction = 'in', which = 'both') - ax0.xaxis.set_tick_params(labelsize = 18, direction = 'in', which = 'both') - - # figure title - fig.suptitle('Figure 3 of Tran et al. 2013 (doi.org/10.1177/1420326X15610798)') - - fig.tight_layout() # space out subplots - plt.legend(fontsize=18, handles=[p4, p3, p5] , loc=1, fancybox=True, framealpha=0.5) - plt.show() # show figure - - return() # end function - -# instantiate -plotter = self() -plotter.plotting() # call function \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Tran2017/inputs/.DS_Store b/PyCHAM/input/ind_AQ_ex/Tran2017/inputs/.DS_Store deleted file mode 100644 index 5008ddfcf53c02e82d7eee2e57c38e5672ef89f6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 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-[O]Cc1cccc(C)c1 - - -O=Cc1cccc(C)c1 - - -OCc1cccc(C)c1 - - -OOC1C=CC2(C)OOC1(C)C2O - - -O=N(=O)OC1C=CC2(C)OOC1(C)C2O - - -[O]C1C=CC2(C)OOC1(C)C2O - - -OC1C=CC2(C)OOC1(C)C2O - - -O=C1C=CC2(C)OOC1(C)C2O - - -CC1(OC1C=CC(=O)C)C(=O)O[O] - - -O=CC1OC1(C)C=O - - -[O]OC(C(=O)C)C(O)C1OC1(C)C=O - - -[O]OC(C=CC(=O)C)C(=O)C - - -Cc1ccc([O])c(C)c1 - - -[O]OC1(O)C=CC2(C)OOC1(C)C2O - - -[O]OC1(O)C=CC2(C)OOC1(C)C2ON(=O)=O - - -Cc1cc(C)c(O)c(O)c1 - - -OOCc1ccc(C)cc1 - - -Cc1ccc(CON(=O)=O)cc1 - - -[O]Cc1ccc(C)cc1 - - -O=Cc1ccc(C)cc1 - - -OCc1ccc(C)cc1 - - -OOC1(C)C=CC2(C)OOC1C2O - - -O=N(=O)OC1(C)C=CC2(C)OOC1C2O - - -OC1C2OOC1(C)C=CC2(C)[O] - - -OC1C2OOC1(C)C=CC2(C)O - - -CC1(OC1C(=O)O[O])C=CC(=O)C - - -[O]OC(C(=O)C)C(O)C1(C)OC1C=O - - -[O]OC(C)(C=O)C=CC(=O)C - - -[O]OC1(O)C=C(C)C2OOC1(C)C2ON(=O)=O - - -Cc1ccc(C)c([O])c1 - - -[O]OC1(O)C=C(C)C2OOC1(C)C2O - - -Cc1ccc(C)c(O)c1O - - -OOCCc1ccccc1 - - -[O]CCc1ccccc1 - - -O=N(=O)OCCc1ccccc1 - - -OCCc1ccccc1 - - -O=CCc1ccccc1 - - -CCc1ccccc1[O] - - 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100644 index 14059470..00000000 --- a/PyCHAM/input/ind_AQ_ex/Tran2017/inputs/chem_schem_Tran2017.kpp +++ /dev/null @@ -1,206 +0,0 @@ -{********************************************************************* ; -* A citation to the MCM website and the relevant mechanism * ; -* construction protocols should be given in any publication using * ; -* information obtained from this source, using the following or * ; -* comparable wording: * ; -* The chemical mechanistic information was taken from the Master * ; -* Chemical Mechanism, MCM v3.3.1 (ref), via website: * ; -* http://mcm.leeds.ac.uk/MCM. * ; -* The reference should be: (Jenkin et al., Atmos. Environ., 31, 81, * ; -* 1997; Saunders et al., Atmos. Chem. Phys., 3, 161, 2003), for * ; -* non aromatic schemes; (Jenkin et al., Atmos. Chem. Phys., 3, * ; -* 181, 2003; Bloss et al., Atmos. Chem. Phys., 5, 641, 2005), for * ; -* aromatic schemes; (Jenkin et al., Atmos. Chem. Phys., 12, * ; -* 5275, 2012), for the beta-caryophyllene scheme and (Jenkin et al., ; -* Atmos. Chem. Phys., 15, 11433, 2015), for the isoprene scheme. * ; -********************************************************************* ;} -#INLINE F90_GLOBAL - REAL(dp)::M, N2, O2, RO2, H2O - #ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR - = IGNORE ; -HCHO = IGNORE ; -CH3NO3 = IGNORE ; -CH3OH = IGNORE ; -O1D = IGNORE ; -O3 = IGNORE ; -HO2NO2 = IGNORE ; -NO3 = IGNORE ; -N2O5 = IGNORE ; -H2O2 = IGNORE ; -NO = IGNORE ; -NA = IGNORE ; -HO2 = IGNORE ; -NO2 = IGNORE ; -CH4 = IGNORE ; -HSO3 = IGNORE ; -CO = IGNORE ; -CL = IGNORE ; -O = IGNORE ; -HNO3 = IGNORE ; -SO3 = IGNORE ; -SO2 = IGNORE ; -CH3O = IGNORE ; -OH = IGNORE ; -H2 = IGNORE ; -HONO = IGNORE ; -CH3O2NO2 = IGNORE ; -CH3OOH = IGNORE ; -SA = IGNORE ; -CH3O2 = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong. - } -#INLINE F90_RCONST - USE constants - !end of USE statements - ! - ! start of executable statements - RO2 = & - C(ind_CH3O2) - KRO2NO = 2.7D-12*EXP(360/TEMP) -KRO2HO2 = 2.91D-13*EXP(1300/TEMP) -KAPHO2 = 5.2D-13*EXP(980/TEMP) -KAPNO = 7.5D-12*EXP(290/TEMP) -KRO2NO3 = 2.3D-12 -KNO3AL = 1.4D-12*EXP(-1860/TEMP) -KDEC = 1.00D+06 -KROPRIM = 2.50D-14*EXP(-300/TEMP) -KROSEC = 2.50D-14*EXP(-300/TEMP) -KCH3O2 = 1.03D-13*EXP(365/TEMP) -K298CH3O2 = 3.5D-13 -K14ISOM1 = 3.00D7*EXP(-5300/TEMP) -KD0 = 1.10D-05*M*EXP(-10100/TEMP) -KDI = 1.90D17*EXP(-14100/TEMP) -KRD = KD0/KDI -FCD = 0.30 -NCD = 0.75-1.27*(LOG10(FCD)) -FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) -KBPAN = (KD0*KDI)*FD/(KD0+KDI) -KC0 = 3.28D-28*M*(TEMP/300)**-6.87 -KCI = 1.125D-11*(TEMP/300)**-1.105 -KRC = KC0/KCI -FCC = 0.30 -NC = 0.75-1.27*(LOG10(FCC)) -FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) -KFPAN = (KC0*KCI)*FC/(KC0+KCI) -K10 = 1.0D-31*M*(TEMP/300)**-1.6 -K1I = 5.0D-11*(TEMP/300)**-0.3 -KR1 = K10/K1I -FC1 = 0.85 -NC1 = 0.75-1.27*(LOG10(FC1)) -F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) -KMT01 = (K10*K1I)*F1/(K10+K1I) -K20 = 1.3D-31*M*(TEMP/300)**-1.5 -K2I = 2.3D-11*(TEMP/300)**0.24 -KR2 = K20/K2I -FC2 = 0.6 -NC2 = 0.75-1.27*(LOG10(FC2)) -F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) -KMT02 = (K20*K2I)*F2/(K20+K2I) -K30 = 3.6D-30*M*(TEMP/300)**-4.1 -K3I = 1.9D-12*(TEMP/300)**0.2 -KR3 = K30/K3I -FC3 = 0.35 -NC3 = 0.75-1.27*(LOG10(FC3)) -F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) -KMT03 = (K30*K3I)*F3/(K30+K3I) -K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) -K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) -KR4 = K40/K4I -FC4 = 0.35 -NC4 = 0.75-1.27*(LOG10(FC4)) -F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) -KMT04 = (K40*K4I)*F4/(K40+K4I) -KMT05 = 1.44D-13*(1+(M/4.2D+19)) -KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) -K70 = 7.4D-31*M*(TEMP/300)**-2.4 -K7I = 3.3D-11*(TEMP/300)**-0.3 -KR7 = K70/K7I -FC7 = 0.81 -NC7 = 0.75-1.27*(LOG10(FC7)) -F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) -KMT07 = (K70*K7I)*F7/(K70+K7I) -K80 = 3.2D-30*M*(TEMP/300)**-4.5 -K8I = 3.0D-11 -KR8 = K80/K8I -FC8 = 0.41 -NC8 = 0.75-1.27*(LOG10(FC8)) -F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) -KMT08 = (K80*K8I)*F8/(K80+K8I) -K90 = 1.4D-31*M*(TEMP/300)**-3.1 -K9I = 4.0D-12 -KR9 = K90/K9I -FC9 = 0.4 -NC9 = 0.75-1.27*(LOG10(FC9)) -F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) -KMT09 = (K90*K9I)*F9/(K90+K9I) -K100 = 4.10D-05*M*EXP(-10650/TEMP) -K10I = 6.0D+15*EXP(-11170/TEMP) -KR10 = K100/K10I -FC10 = 0.4 -NC10 = 0.75-1.27*(LOG10(FC10)) -F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) -KMT10 = (K100*K10I)*F10/(K100+K10I) -K1 = 2.40D-14*EXP(460/TEMP) -K3 = 6.50D-34*EXP(1335/TEMP) -K4 = 2.70D-17*EXP(2199/TEMP) -K2 = (K3*M)/(1+(K3*M/K4)) -KMT11 = K1 + K2 -K120 = 2.5D-31*M*(TEMP/300)**-2.6 -K12I = 2.0D-12 -KR12 = K120/K12I -FC12 = 0.53 -NC12 = 0.75-1.27*(LOG10(FC12)) -F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) -KMT12 = (K120*K12I*F12)/(K120+K12I) -K130 = 2.5D-30*M*(TEMP/300)**-5.5 -K13I = 1.8D-11 -KR13 = K130/K13I -FC13 = 0.36 -NC13 = 0.75-1.27*(LOG10(FC13)) -F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) -KMT13 = (K130*K13I)*F13/(K130+K13I) -K140 = 9.0D-5*EXP(-9690/TEMP)*M -K14I = 1.1D+16*EXP(-10560/TEMP) -KR14 = K140/K14I -FC14 = 0.36 -NC14 = 0.75-1.27*(LOG10(FC14)) -F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) -KMT14 = (K140*K14I)*F14/(K140+K14I) -K150 = 8.6D-29*M*(TEMP/300)**-3.1 -K15I = 9.0D-12*(TEMP/300)**-0.85 -KR15 = K150/K15I -FC15 = 0.48 -NC15 = 0.75-1.27*(LOG10(FC15)) -F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) -KMT15 = (K150*K15I)*F15/(K150+K15I) -K160 = 8D-27*M*(TEMP/300)**-3.5 -K16I = 3.0D-11*(TEMP/300)**-1 -KR16 = K160/K16I -FC16 = 0.5 -NC16 = 0.75-1.27*(LOG10(FC16)) -F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) -KMT16 = (K160*K16I)*F16/(K160+K16I) -K170 = 5.0D-30*M*(TEMP/300)**-1.5 -K17I = 1.0D-12 -KR17 = K170/K17I -FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) -NC17 = 0.75-1.27*(LOG10(FC17)) -F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) -KMT17 = (K170*K17I*F17)/(K170+K17I) -KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) -KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M -KPPNI = 8.3D+16*EXP(-13940/TEMP) -KRPPN = KPPN0/KPPNI -FCPPN = 0.36 -NCPPN = 0.75-1.27*(LOG10(FCPPN)) -FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) -KBPPN = (KPPN0*KPPNI)*FCPPN/(KPPN0+KPPNI) -CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) - #ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS -{1.} O = O : 5.6D-34*N2*(TEMP/300)**-2.6*O2+6.0D-34*O2*(TEMP/300)**-2.6*O2 ; \ No newline at end of file diff --git a/PyCHAM/input/ind_AQ_ex/Tran2017/inputs/model_var.txt b/PyCHAM/input/ind_AQ_ex/Tran2017/inputs/model_var.txt deleted file mode 100755 index 06666e00..00000000 --- a/PyCHAM/input/ind_AQ_ex/Tran2017/inputs/model_var.txt +++ /dev/null @@ -1,36 +0,0 @@ -# to investigate particle concentration decay, based on -# Tran et al. 2017: https://doi.org/10.1177/1420326X15610798 -# on mac -res_file_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/inputs/EAC23_poster_input_output/Tran2017/output/Tran2017_output -total_model_time = 4.32e4 -update_step = 3.6e2 -recording_time_step = 7.2e2 -light_status = 0 -light_time = 0. -wall_on = 1 -eff_abs_wall_massC = 1.e3 -temperature = 293.15 -tempt = 0. -p_init = 101325. -rh = 0.50 -number_size_bins = 16 -# particle loss to wall -inflectDp = 8.e-7 -Grad_pre_inflect = 0 -Grad_post_inflect = 0.6 -Rate_at_inflect = 8.33e-5 -McMurry_flag = 0 -coag_on = 1 -space_mode = log -lower_part_size = 5.e-2 -upper_part_size = 5.e0 -Vwat_inc = 1 -pconc = 4.e1; 1.7e-2; 6.0e-3 -pconct = 0.; 4.32e2; 7.2e3 -pcont = 0; 1; 1 -std = 1.5; 1.8; 1.5 -mean_rad = 0.5; 0.8; 0.5 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , [ , :, }, ;, ! -# based on the average air exchange rate of 0.0012 /min in Figure 2 -dil_fac = 3.0e-5 -dil_fact = 0. diff --git a/PyCHAM/input/ind_AQ_ex/const_infl.xlsx b/PyCHAM/input/ind_AQ_ex/const_infl.xlsx new file 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https://onlinelibrary.wiley.com/doi/full/10.1111/ina.12906 -const_infl = /Users/Simon_OMeara/Desktop/PyCHAM/PyCHAM/input/ind_AQ_ex/cont_infl.xlsx +const_infl = /Users/Simon_OMeara/Desktop/PyCHAM/PyCHAM/input/ind_AQ_ex/const_infl.xlsx # starting concentrations (ppb) Comp0 = CO, CH4, APINENE, O3, NO, NO2, HONO, SO2, BENZENE, MXYL, OXYL, PXYL, TM124B, TM135B, C2H6, C3H8, NC4H10, NC5H12, NC6H14, NC7H16, NC8H18, NC9H20, NC10H22, NC11H24, NC12H26, CHEX, CH3CCL3, CH2CL2, CHCL3, HCHO, MEMOXYCHO, BENZAL, CH3COCH3, MEK, CH3OH, C2H5OH, IPROPOL, IPROPOL, TOLUENE, EBENZ, PHENOL, IPBENZ, C2H4, C3H6, TBUT2ENE, CBUT2ENE, MEPROPENE, C4H6, ME2BUT2ENE, C5H8, LIMONENE, STYRENE, BUOX2ETOH, CYHEXONE, MIBK, MPRK, TRICLETH, TCE, TM123B, C5H11CHO, NPROPOL, PEAOH, NBUTOL, TBUTOL C0 = 4.e2, 1.9e3, 0.5, 2., 5., 2., 5., 1., 5., 2., 3., 2., 2., 1., 2.5, 1.5, 4., 2., 0.7, 0.3, 0.9, 1.2, 0.8, 0.8, 0.8, 1.4, 10., 0.4, 0.8, 30., 5., 1.6, 10., 9.2, 10.0, 100.0, 2.27, 0.2, 10., 2.0, 2.3, 0.18, 1.5, 0.5, 0.3, 0.3, 0.5, 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-[O-][O+]=CC(=O)CC - - -CCC(=O)C(O[O])C(O)C1OC1C=O - - -[O]OC(C=O)C=CC(=O)CC - - -CCC(OO)c1ccccc1 - - -CCC(ON(=O)=O)c1ccccc1 - - -CCC([O])c1ccccc1 - - -CCC(O)c1ccccc1 - - -CCC(=O)c1ccccc1 - - -CCCC12OOC(C2ON(=O)=O)C(O)(O[O])C=C1 - - -CCCc1ccccc1[O] - - -CCCC12OOC(C2O)C(O)(O[O])C=C1 - - -CCCc1cccc(O)c1O - - -CCCC12OOC(C(OO)C=C1)C2O - - -CCCC12OOC(C2O)C([O])C=C1 - - -CCCC12C=CC(ON(=O)=O)C(OO1)C2O - - -CCCC12OOC(C2O)C(O)C=C1 - - -CCCC12OOC(C2O)C(=O)C=C1 - - -CCCC(=O)C=CC1OC1C(=O)O[O] - - -[O-][O+]=CC(=O)CCC - - -CCCC(=O)C(O[O])C(O)C1OC1C=O - - -CCCC(=O)C=CC(O[O])C=O - - -OOC(C)(C)c1ccccc1 - - -O=N(=O)OC(C)(C)c1ccccc1 - - -CC(C)([O])c1ccccc1 - - -CC(C)(O)c1ccccc1 - - -CC(C)c1ccccc1[O] - - -[O]OC1(O)C=CC2(OOC1C2O)C(C)C - - -[O]OC1(O)C=CC2(OOC1C2ON(=O)=O)C(C)C - - -Oc1cccc(C(C)C)c1O - - -OOC1C=CC2(OOC1C2O)C(C)C - - -[O]C1C=CC2(OOC1C2O)C(C)C - - -O=N(=O)OC1C=CC2(OOC1C2O)C(C)C - - -OC1C=CC2(OOC1C2O)C(C)C - - -O=C1C=CC2(OOC1C2O)C(C)C - - -[O]OC(=O)C1OC1C=CC(=O)C(C)C - - -[O-][O+]CC(=O)C(C)C - - 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-[O]OC(C)(C=CC(=O)C)C(=O)C - - -OOCc1cc(C)cc(C)c1 - - -O=N(=O)OCc1cc(C)cc(C)c1 - - -[O]Cc1cc(C)cc(C)c1 - - -O=Cc1cc(C)cc(C)c1 - - -OCc1cc(C)cc(C)c1 - - -OOC1C(=CC2(C)OOC1(C)C2O)C - - -O=N(=O)OC1C(=CC2(C)OOC1(C)C2O)C - - -CC1=CC2(C)OOC(C)(C1[O])C2O - - -CC1=CC2(C)OOC(C)(C1O)C2O - - -CC1=CC2(C)OOC(C)(C1=O)C2O - - -[O]OC1(O)C(=CC2(C)OOC1(C)C2ON(=O)=O)C - - -Cc1cc(C)c([O])c(C)c1 - - -[O]OC1(O)C(=CC2(C)OOC1(C)C2O)C - - -[O]OC(=O)C1(C)OC1C(=CC(=O)C)C - - -O=CC1(C)OC1C(=O)C - - -[O-][O+]=CC(=O)C - - -[O]OC(C)(C(O)C(=O)C)C1OC1(C)C=O - - -[O]OC(C(=O)C)C(=CC(=O)C)C - - -OOC(C)c1ccccc1C - - -O=N(=O)OC(C)c1ccccc1C - - -CC([O])c1ccccc1C - - -CC(O)c1ccccc1C - - -CC(=O)c1ccccc1C - - -CCC1(OO)C=CC2OOC1(C)C2O - - -CCC1(C=CC2OOC1(C)C2O)ON(=O)=O - - -CCC1([O])C=CC2OOC1(C)C2O - - -CCC1(O)C=CC2OOC1(C)C2O - - -CC1(OC1(CC)C(=O)O[O])C=CC=O - - -CCC1(C=O)OC1(C)C=O - - -[O]OC(C=O)C(O)C1(C)OC1(CC)C=O - - -CC(O[O])(C=CC=O)C(=O)CC - - -CCC1=C(C)C2OOC(C2ON(=O)=O)C1(O)O[O] - - -CCc1c(C)cccc1[O] - - -CCC12OOC(C2O)C(O)(O[O])C=C1C - - -CCc1c(C)ccc(O)c1O - - -OOC1C=CC2(C)OOC1(CC)C2O - - -CCC12OOC(C)(C=CC1ON(=O)=O)C2O - - -CCC12OOC(C)(C=CC1[O])C2O - - -CCC12OOC(C)(C=CC1O)C2O - - -CCC12OOC(C)(C=CC1=O)C2O - - -CCC(=O)C=CC1OC1(C)C(=O)O[O] - - -CC1(OC1C(O)C(O[O])C(=O)CC)C=O - - -[O]OC(C=CC(=O)CC)C(=O)C - - -CCc1cccc(C)c1[O] - - -CCC12C=CC(O)(O[O])C(C)(OO1)C2O - - -CCC12OOC(C)(C2ON(=O)=O)C(O)(O[O])C=C1 - - -CCc1cc(C)cc(O)c1O - - -OOC1(C)C=CC2(CC)OOC1C2O - - -CCC12OOC(C2O)C(C)(C=C1)ON(=O)=O - - -CCC12OOC(C2O)C(C)([O])C=C1 - - -CCC12OOC(C2O)C(C)(O)C=C1 - - -CCC(=O)C=CC1(C)OC1C(=O)O[O] - - -CC1(OC1C=O)C(O)C(O[O])C(=O)CC - - -CCC(=O)C=CC(C)(O[O])C=O - - -CCC12OOC(C(=CC2(O)O[O])C)C1ON(=O)=O - - -CCc1ccc(C)cc1[O] - - -[O]OC1(O)C=C(C)C2OOC1(CC)C2O - - -CCc1ccc(C)c(O)c1O - - -OOC(C)c1cc(C)cc(C)c1 - - -Cc1cc(C)cc(c1)C(C)ON(=O)=O - - -Cc1cc(C)cc(c1)C(C)[O] - - -Cc1cc(C)cc(c1)C(C)O - - -Cc1cc(C)cc(c1)C(=O)C - - -OOC1C(=CC2(CC)OOC1(C)C2O)C - - -CCC12OOC(C)(C(ON(=O)=O)C(=C1)C)C2O - - -CCC12OOC(C)(C([O])C(=C1)C)C2O - - -CCC12OOC(C)(C(O)C(=C1)C)C2O - - -CCC12OOC(C)(C(=O)C(=C1)C)C2O - - -CCC(=O)C=C(C)C1OC1(C)C(=O)O[O] - - -[O-][O+]=CC(=O)CC - - -CCC(=O)C(O)C(C)(O[O])C1OC1(C)C=O - - -[O]OC(C(=O)C)C(=CC(=O)CC)C - - -CCc1cc(C)cc(C)c1[O] - - -CCC12OOC(C)(C=C(C)C2(O)O[O])C1ON(=O)=O - - -CCC12OOC(C)(C=C(C)C2(O)O[O])C1O - - -OOC(C)c1cc(CC)cc(C)c1 - - -CCc1cc(C)cc(c1)C(C)ON(=O)=O - - -CCc1cc(C)cc(c1)C(C)[O] - - -CCc1cc(C)cc(c1)C(C)O - - -CCc1cc(C)cc(c1)C(=O)C - - -CCc1cc(CC)c([O])c(C)c1 - - -CCC12OOC(CC)(C2ON(=O)=O)C(O)(O[O])C(=C1)C - - -CCC12OOC(CC)(C=C(C)C2(O)O[O])C1O - - -OOC1C(=CC2(CC)OOC1(C)C2O)CC - - -CCC1=CC2(CC)OOC(C)(C1ON(=O)=O)C2O - - -CCC1=CC2(CC)OOC(C)(C1[O])C2O - - -CCC1=CC2(CC)OOC(C)(C1O)C2O - - -CCC1=CC2(CC)OOC(C)(C1=O)C2O - - -CCC(=O)C=C(C)C1OC1(CC)C(=O)O[O] - - -CCC1(C=O)OC1C(=O)C - - -CCC(=O)C(O)C(C)(O[O])C1OC1(CC)C=O - - -CCC(=O)C=C(C)C(O[O])C(=O)CC - - -OOC(CON(=O)=O)c1ccccc1 - - -O=N(=O)OCC([O])c1ccccc1 - - -[O-][O+]=Cc1ccccc1 - - -OOCC(O)c1ccccc1 - - 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-[O]OC1(O)C(=C(N(=O)=O)C2(C)OOC1(C)C2ON(=O)=O)O - - -[O]OC1(O)C(=C(N(=O)=O)C2(C)OOC1(C)C2O)O - - -OOc1c(C)cc(C)cc1O - - -Cc1ccc(O)c(c1)N(=O)=O - - -OOC(C(=O)C)C(O)C(=O)C - - -CC(=O)C([O])C(O)C(=O)C - - -CC(=O)C(O)C(O)C(=O)C - - -CC(=O)C(=O)C(O)C(=O)C - - -O=N(=O)c1cc(C)c(O)c(N(=O)=O)c1C - - -[O]Oc1c(C)ccc(C)c1N(=O)=O - - -[O]OC1(C)C(=O)C=C(C)C(=O)C1ON(=O)=O - - -[O]OC1(C)C(=O)C=C(C)C(=O)C1O - - -[O]OC1(O)C(=C(C)C2(OOC1(C)C2ON(=O)=O)N(=O)=O)O - - -[O]OC1(O)C(=C(C)C2(OOC1(C)C2O)N(=O)=O)O - - -OOc1c(C)ccc(C)c1O - - -CCc1cc(cc(N(=O)=O)c1O)N(=O)=O - - -[O]Oc1c(CC)cccc1N(=O)=O - - -[O]OC1C(=O)C=C(CC)C(=O)C1ON(=O)=O - - -[O]OCC(=O)C=C(C(=O)CO)CC - - -CCC12OOC(C(=C(O)C2(O)O[O])N(=O)=O)C1ON(=O)=O - - -[O]OC1(O)C(=C(N(=O)=O)C2OOC1(CC)C2O)O - - -CCc1cccc(O)c1OO - - -OOC(C(O)C=O)C(=O)CC - - -CCC(=O)C([O])C(O)C=O - - -CCC(=O)C(=O)C(O)C=O - - -CCC(=O)C(O)C(O)C=O - - -CCC1OC(=O)C(OO)C1ON(=O)=O - - -CCC1OC(=O)C([O])C1ON(=O)=O - - -CCC(OO)C=O - - -CCC1OC(=O)C(OO)C1O - - -CCC1OC(=O)C([O])C1O - - -CCC1OC(=O)C(=O)C1O - - -CCC1OC(=O)C(O)C1O - - -CCC(=O)C(O)C(=O)O[O] - - -CCC(=O)C(OO)C(O)C(=O)C=O - - -CCC(=O)C([O])C(O)C(=O)C=O - - -[O]OCC(=O)C(=O)c1ccccc1 - - -CCCc1cc(cc(N(=O)=O)c1O)N(=O)=O - - -CCCc1cccc(N(=O)=O)c1O[O] - - -CCCC1=CC(=O)C(O[O])C(ON(=O)=O)C1=O - - -CCCC(=CC(=O)CO[O])C(=O)CO - - -CCCC12OOC(C(=C(O)C2(O)O[O])N(=O)=O)C1ON(=O)=O - - -CCCC12OOC(C(=C(O)C2(O)O[O])N(=O)=O)C1O - - -CCCc1cccc(O)c1OO - - -CCCC(=O)C(OO)C(O)C=O - - -CCCC(=O)C([O])C(O)C=O - - -CCCC(=O)C(=O)C(O)C=O - - -CCCC(=O)C(O)C(O)C=O - - -CCCC1OC(=O)C(OO)C1ON(=O)=O - - -CCCC1OC(=O)C([O])C1ON(=O)=O - - -CCCC(OO)C=O - - -CCCC1OC(=O)C(OO)C1O - - -CCCC1OC(=O)C([O])C1O - - -CCCC1OC(=O)C(=O)C1O - - -CCCC1OC(=O)C(O)C1O - - -CCCC(=O)C(O)C(=O)O[O] - - -CCCC(=O)C(OO)C(O)C(=O)C=O - - -CCCC(=O)C([O])C(O)C(=O)C=O - - -OOCC(=O)c1ccccc1 - - -[O]CC(=O)c1ccccc1 - - -OCC(=O)c1ccccc1 - - -O=CC(=O)c1ccccc1 - - -O=N(=O)c1cc(C(C)C)c(O)c(c1)N(=O)=O - - -[O]Oc1c(cccc1N(=O)=O)C(C)C - - -[O]OC1C(=O)C=C(C(C)C)C(=O)C1ON(=O)=O - - -[O]OC1C(=O)C=C(C(C)C)C(=O)C1O - - -[O]OC1(O)C(=C(N(=O)=O)C2OOC1(C(C)C)C2ON(=O)=O)O - - -[O]OC1(O)C(=C(N(=O)=O)C2OOC1(C(C)C)C2O)O - - -OOc1c(O)cccc1C(C)C - - -OOC(C(O)C=O)C(=O)C(C)C - - -O=CC(O)C([O])C(=O)C(C)C - - -O=CC(O)C(=O)C(=O)C(C)C - - -O=CC(O)C(O)C(=O)C(C)C - - -OOC1C(=O)OC(C(C)C)C1ON(=O)=O - - -O=N(=O)OC1C(OC(=O)C1[O])C(C)C - - -OOC(C=O)C(C)C - - -OOC1C(=O)OC(C(C)C)C1O - - -CC(C)C1OC(=O)C([O])C1O - - -O=C1C(=O)OC(C(C)C)C1O - - -CC(C)C1OC(=O)C(O)C1O - - -[O]OC(=O)C(O)C(=O)C(C)C - - -O=CC(=O)C(O)C(OO)C(=O)C(C)C - - -O=CC(=O)C(O)C([O])C(=O)C(C)C - - -CC(=O)C(=C(C)C(=O)[O])C - - -Cc1c(C)c(N(=O)=O)c(N(=O)=O)c(O)c1C - - -[O]Oc1c(C)c(C)c(C)cc1N(=O)=O - - -[O]OC1(O)C(=C(N(=O)=O)C2(C)OOC1(C)C2(C)ON(=O)=O)O - - -[O]OC1(O)C(=C(N(=O)=O)C2(C)OOC1(C)C2(C)O)O - - -OOc1c(O)cc(C)c(C)c1C - - -OOC(=O)C(=C(C)C(=O)C)C - - -O=N(=O)OOC(=O)C(=C(C)C(=O)C)C - - -O=CC(C)(O)C(C)(OO)C(=O)C - - -O=CC(C)(O)C(C)([O])C(=O)C - - -O=CC(C)(O)C(C)(O)C(=O)C - - -OOC1(C)C(C)OC(=O)C1ON(=O)=O - - -O=N(=O)OC1C(=O)OC(C)C1(C)[O] - - -OOC1(C)C(C)OC(=O)C1O - - -O=C1OC(C)C(C)([O])C1O - - -O=C1OC(C)C(C)(O)C1O - - -OOC1(C)C(=O)OC(C)C1(C)ON(=O)=O - - -O=N(=O)OC1(C)C(C)OC(=O)C1(C)[O] - - -OOC(C)(OC(=O)C(=O)C)C(=O)C - - -O=C(OC(C)([O])C(=O)C)C(=O)C - - -O=C(OC(C)(O)C(=O)C)C(=O)C - - -OOC1(C)C(=O)OC(C)C1(C)O - - -CC1OC(=O)C(C)([O])C1(C)O - - -CC1OC(=O)C(C)(O)C1(C)O - - -Cc1cc(O)c(cc1C)N(=O)=O - - -OOC(C)(C(=O)C)C(O)C(=O)C - - -CC(=O)C(O)C(C)([O])C(=O)C - - -CC(=O)C(O)C(C)(O)C(=O)C - - -O=N(=O)c1c(N(=O)=O)c(C)c(C)c(O)c1C - - -[O]Oc1c(C)cc(N(=O)=O)c(C)c1C - - -[O]OC1(C)C(ON(=O)=O)C(=O)C(=C(C)C1=O)C - - -[O]OC1(C)C(O)C(=O)C(=C(C)C1=O)C - - -[O]OC1(O)C(=C(C)C2(OOC1(C)C2(C)ON(=O)=O)N(=O)=O)O - - -[O]OC1(O)C(=C(C)C2(OOC1(C)C2(C)O)N(=O)=O)O - - -OOc1c(C)c(C)cc(C)c1O - - -Cc1cc(C)c(N(=O)=O)c(O)c1 - - -CC(=O)C(=O)C(=O)CO[O] - - -CCc1c(C)c(cc(N(=O)=O)c1O)N(=O)=O - - -CCc1c(C)ccc(N(=O)=O)c1O[O] - - -CCC1=C(C)C(=O)C(O[O])C(ON(=O)=O)C1=O - - -[O]OC1C(O)C(=O)C(=C(C)C1=O)CC - - 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-O=CCC(CC(=O)C(=O)C)C(C)(C)(OOCC1CC(C(=O)C)C1(C)C) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC1CC2CC(C1(C)ON(=O)=O)C2(C)C) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC(=O)CC1CC(C(=O)CO)C1(C)C) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC1(CC=O)CC(C(=O)C)C1(C)(C)) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OO(C(C)(C)C(C(=O)C)CC(=O)CC=O)) - - -O=CCC(CC(=O)C(=O)C)C(C)(C)(OOC(C)(C)C1CC=C(C)C(O)C1) - - -O(CC1CC(C(=O)C)C1(C)C)OCC1CC(C(=O)C)C1(C)C - - -O(CC1CC(C(=O)C)C1(C)C)OC1CC2CC(C1(C)ON(=O)=O)C2(C)C - - -O(CC1CC(C(=O)C)C1(C)C)OC(=O)CC1CC(C(=O)CO)C1(C)C - - -O(CC1CC(C(=O)C)C1(C)C)OC1(CC=O)CC(C(=O)C)C1(C)(C) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOCC1CC(C(=O)C)C1(C)C) - - -O(CC1CC(C(=O)C)C1(C)C)OC(C)(C)C1CC=C(C)C(O)C1 - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC1CC2CC(C1(C)ON(=O)=O)C2(C)C - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC(=O)CC1CC(C(=O)CO)C1(C)C - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC1(CC=O)CC(C(=O)C)C1(C)(C) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOC1CC2CC(C1(C)ON(=O)=O)C2(C)C) - - -O(C1CC2CC(C1(C)ON(=O)=O)C2(C)C)OC(C)(C)C1CC=C(C)C(O)C1 - - -O(C1(CC=O)CC(C(=O)C)C1(C)(C))OC1(CC=O)CC(C(=O)C)C1(C)(C) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOC1(CC=O)CC(C(=O)C)C1(C)(C)) - - -O(C1(CC=O)CC(C(=O)C)C1(C)(C))OC(C)(C)C1CC=C(C)C(O)C1 - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OO(C(C)(C)C(C(=O)C)CC(=O)CC=O)) - - -O=CCC(=O)CC(C(=O)C)C(C)(C)(OOC(C)(C)C1CC=C(C)C(O)C1) - - -O(C(C)(C)C1CC=C(C)C(O)C1)OC(C)(C)C1CC=C(C)C(O)C1 - - -C(=O)C(C)C - - -O=CC(O)C(O)C1OC1C(O[O])=O - - -O=C(O[O])C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(O[O])C(=O)OO - - -[O]OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)O[O] - - -O=C(O[O])C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(O[O])C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)O[O] - - -O=CC(OO)C(O)C(O)C(O[O])=O - - -O=C(O[O])C(O)C(O)C(O)C(=O)OO - - -O=C(O[O])C(OO)C(O)C(O)C(OO)=O - - -[O]OC1C=CC2OOC1C2O - - -[O]OC(=O)C1OC1C=CC=O - - -O=CC(O)C(O[O])C1OC1C=O - - -O=CC=CC(O[O])C=O - - -[O]OC1(O)C=CC2OOC1C2ON(=O)=O - - -[O]OC1(O)C=CC2OOC1C2O - - -[O]OC(=O)C=CC=O - - -[O]OC(=O)C1OC1C=O - - -[O]OC(C=O)C=O - - -[O]OC(C=O)C(O)C=O - - -[O]Oc1ccccc1 - - -[O]OC1C(=O)OCC1ON(=O)=O - - -[O]OC1C(O)COC1=O - - -OC(C=O)C(=O)O[O] - - -[O]Oc1ccccc1O - - -[O]OC(=O)C=O - - -[O]OCC=O - - -[O]Oc1ccccc1N(=O)=O - - -[O]OC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O - - -[O]OC1(O)C(=CC2(OOC1C2O)N(=O)=O)O - - -[O]OC1C(=O)C=CC(=O)C1ON(=O)=O - - -[O]OC1C(=O)C=CC(=O)C1O - - -[O]OC1C(=O)OC(=O)C1O - - -[O]OC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O - - -[O]OC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O - - -OCC(=O)O[O] - - -OC(C=O)C(=O)C=CC(=O)O[O] - - -[O]OC(=O)C=CC(=O)C=O - - -O=CC(O)C(O)C1OC1C(ON(=O)=O)=O - - -O=C(ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(ON(=O)=O)C(=O)OO - - -O=N(=O)OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)ON(=O)=O - - -O=C(ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(ON(=O)=O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)ON(=O)=O - - -O=CC(OO)C(O)C(O)C(ON(=O)=O)=O - - -O=C(ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(ON(=O)=O)C(OO)C(O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C([O])=O - - -O=C([O])C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C([O])C(=O)OO - - -[O]C1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)[O] - - -O=C([O])C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(=O)C(O)C1OC1C(O)=O - - -O=C(O)C(=O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(=O)C(=O)OO - - -O=C1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(=O)C(O)C(=O)O - - -O=C(O)C(=O)C(=O)CC(OO)C(=O)OO - - -O=CC(=O)C(O)C1OC1C(O)=O - - -O=C(=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(=O)C(O)C(=O)C(O)C(=O)OO - - -OC1C2OC2C3OOC1C3(=O) - - -O=C=CC(OO)C(=O)C(O)C(=O)O - - -O=C(=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(=O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(=O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(=O)C(O)C(=O)C(OO)C(=O)OO - - -OOC1C2OC2C3OOC1C3(=O) - - -O=C=CC(OO)C(=O)C(O)C(=O)OO - - -O=C(OO)C(=O)C(=O)CC(OO)C(=O)OO - - -O=CC(OO)C(=O)C(O)C=O - - -OOC=CC(=O)C(O)C(=O)OO - - -O=CC(OO)C(=O)C(O)C(OO)=O - - -O=C(OO)C(=O)C(O)C(O)C(=O)OO - - -O=C(OO)C(OO)C(=O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(OO)C(=O)OO - - -OOC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)OO - - -O=C(OO)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(OO)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)OO - - -O=CC(OO)C(O)C(O)C(OO)=O - - -O=C(OO)C(O)C(O)C(O)C(=O)OO - - -O=C(OO)C(OO)C(O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C(O)=O - - -O=C(O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(O)C(=O)OO - - -OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)O - - -O=C(O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)O - - -O=CC(OO)C(O)C(O)C(O)=O - - -O=C(O)C(O)C(O)C(O)C(=O)OO - - -O=C(O)C(OO)C(O)C(O)C(OO)=O - - -O=CC(=O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)=O - - -O=CC(OO)C(O)C(O)C(=O)=O - - -O=C(=O)C(O)C(O)C(O)C(=O)OO - - -O=C(=O)C(OO)C(O)C(O)C(OO)=O - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C1OC1C(O)C(O)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(O)C1OC1C(OO)=O)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(=O)OO)C(=O)C(O)C(O)C(OO)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(O)C(O)C(OO)C=C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(O)C=O)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(O)C(O)C=COO)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(O)C(O)C(OO)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(O)C(O)C(O)C(=O)OO)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C(OO)C(O)C(O)C(OO)=O)=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C=CC2OOC1C2O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C1OC1C=CC=O) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(C=O)C=CC=O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C=CC2OOC1C2O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C=CC=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C1OC1C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(C=O)C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(C=O)C(O)C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOc1ccccc1) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(O)COC1=O) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C(C=O)O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOc1ccccc1O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOCC=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOc1ccccc1N(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1C(=O)OC(=O)C1O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)CO)) - - -O=CC(O)C(O)C1OC1C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -O=CC(O)C(O)C1OC1C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=C(OO(C(C(O)C(O)C1OC1C(OO)=O)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(=O)OO)C(=O)C(O)C(O)C(OO)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C2OC2C3OOC1C3(O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(O)C(O)C(OO)C=C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(O)C(O)C=O)C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(O)C(O)C=COO))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(O)C(O)C(OO)C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C=CC2OOC1C2O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C1OC1C=CC=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C1OC1C=O)C(O)C=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(C=O)C=CC=O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C=CC2OOC1C2O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C=CC=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C1OC1C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(C=O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(C=O)C(O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOc1ccccc1)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)OCC1ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(O)COC1=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C(C=O)O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOc1ccccc1O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOCC=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOc1ccccc1N(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)C=CC(=O)C1O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1C(=O)OC(=O)C1O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)CO))C(O)C(O)C1OC1C(OO)=O - - -O=C(OO(C(=O)C=CC(=O)C(C=O)O))C(O)C(O)C1OC1C(OO)=O - - -O=C(OOC(=O)C=CC(=O)C=O)C(O)C(O)C1OC1C(OO)=O - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(=O)OO)C(=O)C(O)C(O)C(OO)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C2OC2C3OOC1C3(O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(O)C(O)C(OO)C=C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(O)C(O)C=O)C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(O)C(O)C=COO))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(O)C(O)C(OO)C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C=CC2OOC1C2O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C1OC1C=CC=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C1OC1C=O)C(O)C=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(C=O)C=CC=O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C=CC2OOC1C2O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C=CC=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C1OC1C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(C=O)C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(C=O)C(O)C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOc1ccccc1)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)OCC1ON(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(O)COC1=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C(C=O)O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOc1ccccc1O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOCC=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOc1ccccc1N(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)C=CC(=O)C1O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1C(=O)OC(=O)C1O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)CO))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OO(C(=O)C=CC(=O)C(C=O)O))C(=O)OO - - -O=C(OO)C(O)C(O)C(=O)C(OOC(=O)C=CC(=O)C=O)C(=O)OO - - -O(C1C2OC2C3OOC1C3(O))OC1C2OC2C3OOC1C3(O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=C(OOC1C2OC2C3OOC1C3(O))C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(OOC1C2OC2C3OOC1C3(O))C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O=C(OOC1C2OC2C3OOC1C3(O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C2OC2C3OOC1C3(O))C(OO)C(O)C(O)C(OO)=O - - -O(C1C2OC2C3OOC1C3(O))OC1C=CC2OOC1C2O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C1OC1C=CC=O - - -O=CC(O)C(OOC1C2OC2C3OOC1C3(O))C1OC1C=O - - -O=CC=CC(OOC1C2OC2C3OOC1C3(O))C=O - - -O(C1C2OC2C3OOC1C3(O))OC1(O)C=CC2OOC1C2ON(=O)=O - - -O(C1C2OC2C3OOC1C3(O))OC1(O)C=CC2OOC1C2O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C=CC=O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C1OC1C=O - - -O(C1C2OC2C3OOC1C3(O))OC(C=O)C=O - - -O(C1C2OC2C3OOC1C3(O))OC(C=O)C(O)C=O - - -O(C1C2OC2C3OOC1C3(O))Oc1ccccc1 - - -O(C1C2OC2C3OOC1C3(O))OC1C(=O)OCC1ON(=O)=O - - -O(C1C2OC2C3OOC1C3(O))OC1C(O)COC1=O - - -OC(C=O)C(=O)(OOC1C2OC2C3OOC1C3(O)) - - -O(C1C2OC2C3OOC1C3(O))Oc1ccccc1O - - -O(C1C2OC2C3OOC1C3(O))OC(=O)C=O - - -O(C1C2OC2C3OOC1C3(O))OCC=O - - -O(C1C2OC2C3OOC1C3(O))Oc1ccccc1N(=O)=O - - 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-O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=CC=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(C=O)C=CC=O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C(O)C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(O)COC1=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C(C=O)O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOCC=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1N(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OC(=O)C1O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(=O)CO)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -O=C=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=C(OO(C(C(O)C(=O)CC(OO)C(=O)OO)=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C(O)C(O)C=O)C=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C(O)C(O)C=COO))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C(O)C(O)C(OO)C=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C=CC2OOC1C2O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C1OC1C=CC=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C1OC1C=O)C(O)C=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(C=O)C=CC=O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C=CC=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C1OC1C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(C=O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(C=O)C(O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOc1ccccc1)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)OCC1ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(O)COC1=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C(C=O)O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOc1ccccc1O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOCC=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOc1ccccc1N(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)C=CC(=O)C1O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1C(=O)OC(=O)C1O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)CO))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OO(C(=O)C=CC(=O)C(C=O)O))C(O)C(=O)CC(OO)C(=O)OO - - -O=C(OOC(=O)C=CC(=O)C=O)C(O)C(=O)CC(OO)C(=O)OO - - -O=CC(OO(C(C(O)C(O)C=O)C=O))C(O)C(O)C=O - - -O=CC(OO(C(=O)C(O)C(O)C=COO))C(O)C(O)C=O - - -O=CC(OO(C(=O)C(O)C(O)C(OO)C=O))C(O)C(O)C=O - - -O=CC(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(O)C=O - - -O=CC(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(O)C=O - - -O=CC(OOC1C=CC2OOC1C2O)C(O)C(O)C=O - - -O=CC(OOC(=O)C1OC1C=CC=O)C(O)C(O)C=O - - -O=CC(OO(C(C1OC1C=O)C(O)C=O))C(O)C(O)C=O - - -O=CC(OO(C(C=O)C=CC=O))C(O)C(O)C=O - - -O=CC(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1(O)C=CC2OOC1C2O)C(O)C(O)C=O - - -O=CC(OOC(=O)C=CC=O)C(O)C(O)C=O - - -O=CC(OOC(=O)C1OC1C=O)C(O)C(O)C=O - - -O=CC(OOC(C=O)C=O)C(O)C(O)C=O - - -O=CC(OOC(C=O)C(O)C=O)C(O)C(O)C=O - - -O=CC(OOc1ccccc1)C(O)C(O)C=O - - -O=CC(OOC1C(=O)OCC1ON(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1C(O)COC1=O)C(O)C(O)C=O - - -O=CC(OO(C(=O)C(C=O)O))C(O)C(O)C=O - - -O=CC(OOc1ccccc1O)C(O)C(O)C=O - - -O=CC(OOC(=O)C=O)C(O)C(O)C=O - - -O=CC(OOCC=O)C(O)C(O)C=O - - -O=CC(OOc1ccccc1N(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(O)C=O - - -O=CC(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1C(=O)C=CC(=O)C1O)C(O)C(O)C=O - - -O=CC(OOC1C(=O)OC(=O)C1O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O)C(O)C(O)C=O - - -O=CC(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O)C(O)C(O)C=O - - -O=CC(OO(C(=O)CO))C(O)C(O)C=O - - -O=CC(OO(C(=O)C=CC(=O)C(C=O)O))C(O)C(O)C=O - - -O=CC(OOC(=O)C=CC(=O)C=O)C(O)C(O)C=O - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C(O)C(O)C=COO)) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C(O)C(O)C(OO)C=O)) - - -OOC=CC(O)C(O)C(=O)(OO(C(C(O)C(O)C(O)C(=O)OO)=O)) - - -OOC=CC(O)C(O)C(=O)(OO(C(C(OO)C(O)C(O)C(OO)=O)=O)) - - -OOC=CC(O)C(O)C(=O)(OOC1C=CC2OOC1C2O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C1OC1C=CC=O) - - -OOC=CC(O)C(O)C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -OOC=CC(O)C(O)C(=O)(OO(C(C=O)C=CC=O)) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C=CC=O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C1OC1C=O) - - -OOC=CC(O)C(O)C(=O)(OOC(C=O)C=O) - - -OOC=CC(O)C(O)C(=O)(OOC(C=O)C(O)C=O) - - -OOC=CC(O)C(O)C(=O)(OOc1ccccc1) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(O)COC1=O) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C(C=O)O)) - - -OOC=CC(O)C(O)C(=O)(OOc1ccccc1O) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C=O) - - -OOC=CC(O)C(O)C(=O)(OOCC=O) - - -OOC=CC(O)C(O)C(=O)(OOc1ccccc1N(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -OOC=CC(O)C(O)C(=O)(OOC1C(=O)OC(=O)C1O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)CO)) - - -OOC=CC(O)C(O)C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -OOC=CC(O)C(O)C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C(O)C(O)C(OO)C=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C(O)C(O)C(O)C(=O)OO)=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C(OO)C(O)C(O)C(OO)=O)=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C=CC2OOC1C2O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=CC=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C1OC1C=O)C(O)C=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(C=O)C=CC=O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2ON(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C=CC2OOC1C2O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C1OC1C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(C=O)C(O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OCC1ON(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(O)COC1=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C(C=O)O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOCC=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOc1ccccc1N(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1ON(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)C=CC(=O)C1O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1C(=O)OC(=O)C1O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)N(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)N(=O)=O) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)CO)) - - -O=CC(OO)C(O)C(O)C(=O)(OO(C(=O)C=CC(=O)C(C=O)O)) - - -O=CC(OO)C(O)C(O)C(=O)(OOC(=O)C=CC(=O)C=O) - - -O=C(OO(C(C(O)C(O)C(O)C(=O)OO)=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(C(OO)C(O)C(O)C(OO)=O)=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C=CC2OOC1C2O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C1OC1C=CC=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(C1OC1C=O)C(O)C=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(C=O)C=CC=O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C=CC2OOC1C2O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C=CC=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C1OC1C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(C=O)C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(C=O)C(O)C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOc1ccccc1)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C(=O)OCC1ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C(O)COC1=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OO(C(=O)C(C=O)O))C(O)C(O)C(O)C(=O)OO - - -O=C(OOc1ccccc1O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC(=O)C=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOCC=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOc1ccccc1N(=O)=O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2ON(=O)=O)N(=O)=O)O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1(O)C(=CC2(OOC1C2O)N(=O)=O)O)C(O)C(O)C(O)C(=O)OO - - -O=C(OOC1C(=O)C=CC(=O)C1ON(=O)=O)C(O)C(O)C(O)C(=O)OO - - 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zTMG$BsUGEW%Et4f3kRuf!wPSeCIbfW1!>D$)D3Fr#Jv}MXKvhS$Q%}5HU@%;+|XY- z6}Dqbz26NdAEWgP3}RM_WEN1(0Dfkq@2QxAVLqAJl*3g*N}8>RO$QaW%<6sMJ7Z$$ zJ&|7V9-h?DZU2%UN1`tHSOOyLYknJEXV}-QHQ&Bf2s2PUb~%wLoW8t57J5#S%iKtY z#z(Ws7Q&uv=YE!f3Wj^xsXV$*bjnLj?1Xm_2iyQ9YXRh;n23dtwq zY07(Zu81r0_FmrO?pMe1Jd2CzVb%QscfdLf9eB^a5asi>8)KKiI&0L>5~&o-@hU%G zdyL2EGf>)rO<)f??JmI`*{*v3ZO0KDS&mh4ta`|aa(t>Cm-5NJ=&lgd82>6Hz`!yC z{=bDnznkp$<3B7LQk40tg1;_t_+9YlF#w8-KP`CpRq)rg?;oOti2rF4{N4oqRrs$x zr$0mi0P`om3I9JGs9*K`+MD=8Qz+Vh9^!AEieI(-T95fd%L24K1MPSGTAle-!LNDV z9}2pj{ifiLtnXLRzp~&Tf&jo8836D%PW)B;uR-k3;zpEz690EdQ ; -{} O3 = O : J<2> ; -{} APINENE + O3 = APINOOA : 6.3D-16*EXP(-580/TEMP)*0.57 ; -{} APINENE + O3 = APINOOB : 6.3D-16*EXP(-580/TEMP)*0.37 ; -{} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; -{} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; -{} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.482 ; -{} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.293 ; -{} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.065 ; -{} APINENE + OH = ELVOC_OH : 1.2D-11*EXP(440/TEMP)*0.08 ; -{} APINENE + O3 = ELVOC_O3 : 6.3D-16*EXP(-580/TEMP)*0.06 ; -{} CO2 = CO2 : 6.3D-16*EXP(-580/TEMP)*0.06 ; -{} NC12H26 = NC12H26 : 6.3D-16*EXP(-580/TEMP)*0.06 ; -*; diff --git a/PyCHAM/input/set_J_directly_example/ex_model_var_and_readme.txt b/PyCHAM/input/set_J_directly_example/ex_model_var_and_readme.txt deleted file mode 100755 index 3062c84a..00000000 --- a/PyCHAM/input/set_J_directly_example/ex_model_var_and_readme.txt +++ /dev/null @@ -1,67 +0,0 @@ -# In this example, the user has set the photolysis -# rates (J) explicitly, i.e. they do not need to be -# calculated from actinic fluxes combined with -# absorption cross-sections and quantum yields, -# nor from the Hayman approach for solar -# radiation provided in photolysisRates.py -# note that to set this simulaion up, -# light_status has been set to the path of the -# file containing the photolysis rates. These example -# photolysis rates are from spectral analysis of -# Manchester Aerosol Chamber lights, combined -# with the Mainz database. The photolysis rates -# file contains a change of photolysis with time, -# starting with the full intensity of lights, -# followed by a change to half intensity after -# 1800 seconds (half an hour). The change can -# be demonstrated in PyCHAM by first selecting -# this example simulation and then asking to -# display photolysis rates using the -# 'Check Values' button of the 'Simulate' tab -# and selecting 'Photolysis Rates' from the drop- -# down options. In addition, one can see the -# effect on the component O3, which is -# photolysed in this simulation, by running the -# simulation and then selecting the 'Plot' tab -# followed by the 'Flux' tab followed by writing -# O3 into the text bar and selecting 'Plot change -# tendency due to each chemical reaction', which -# demonstrates the reduction in O3 loss through -# the photolysis channel from 0.5 hours onwards -res_file_name = set_J_directly_example_output2 -total_model_time = 3600. -update_step = 900. -recording_time_step = 900. -size_structure = 0 -number_size_bins = 16 -lower_part_size = 0. -upper_part_size = 5.e-2 -space_mode = log -mass_trans_coeff = 1.e-4 -eff_abs_wall_massC = 1.e2 -temperature = 288. -tempt = 0. -p_init = 101300 -rh = 0.65 -rht = 0 -light_status = J_values.xlsx -trans_fac = 1.0 -DayOfYear = 183 -daytime_start = 3.24e4 -ChamSA = 109.85 -coag_on = 1 -nucv1 = 31000. -nucv2 = -55. -nucv3 = 180. -inflectDp = 2.0e-7 -Grad_pre_inflect = 0.0 -Grad_post_inflect = -7.0e-5 -Rate_at_inflect = 9.5e-5 -McMurry_flag = 0 -C0 = 25., 30., 0. -Comp0 = O3, APINENE, ELVOC_O3 -vol_Comp = ELVOC_O3 -volP = 1e-30 -umansysprop_update = 0 -tracked_comp = O3 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, diff --git a/PyCHAM/input/set_J_directly_example/ex_xml.xml b/PyCHAM/input/set_J_directly_example/ex_xml.xml deleted file mode 100644 index 6b78f360..00000000 --- a/PyCHAM/input/set_J_directly_example/ex_xml.xml +++ /dev/null @@ -1,18242 +0,0 @@ - - - - -OC - - -[OH] - - -O[O] - - -C=O - - -CCO - - -CC[O] - - -CC=O - - -OCCO[O] - - -CCCO - - -CCC=O - - -OCCCO[O] - - -OCC(C)O[O] - - -CC(C)O - - -CC(=O)C - - -[O]OCC(C)O - - -CCCCO - - -CCCC=O - - -CCC(CO)O[O] - - -OCCC(C)O[O] - - -CCC(C)O - - -[O]OC(C)C(C)O - - -CCC(=O)C - - -OCC(C)C - - -OCC(C)(C)O[O] - - -[O]OCC(C)CO - - -O=CC(C)C - - -CC(C)(C)O - - -[O]OCC(C)(C)O - - -CC(C)(C)[O] - - -CCC(O)CC - - -CCC(=O)CC - - -CCC(O)CCO[O] - - -CCC(O)C(C)O[O] - - -CCC(C)CO - - -CC(CC)C=O - - -OCC(C)C(C)O[O] - - -CCC(C)(CO)O[O] - - -OCCC(C)C - - -O=CCC(C)C - - -OCCC(C)(C)O[O] - - -OCC(O[O])C(C)C - - -CCC(C)(C)O - - -[O]OCCC(C)(C)O - - -[O]OC(C)C(C)(C)O - - -CC(O)(CO[O])CC - - -CC(O)C(C)C - - -[O]OCC(C)C(C)O - - -[O]OC(C)(C)C(C)O - - -CC(=O)C(C)C - - -OC1CCCCC1 - - -[O]OC1CCCCC1O - - -O=C1CCCCC1 - - -CC(=O)CC(C)(C)O - - -[O]OC(C(=O)C)C(C)(C)O - - -[O]OCC(C)(O)CC(=O)C - - -[O]OCC(=O)CC(C)(C)O - - -CC(=O)O[O] - - -OCCO - - -OCC=O - - -OCC(C)O - - -CC(=O)CO - - -CC(O)C=O - - -C=CC(C)(C)O - - -[N+](=O)([O-])[O-] - 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- -CCC12OOC(C([O])C=C1)C2O - - -CCC12C=CC(ON(=O)=O)C(OO1)C2O - - -CCC12OOC(C(O)C=C1)C2O - - -CCC12OOC(C(=O)C=C1)C2O - - -CCC(=O)C=CC1OC1C(=O)O[O] - - -[O-][O+]=CC(=O)CC - - -CCC(=O)C(O[O])C(O)C1OC1C=O - - -[O]OC(C=O)C=CC(=O)CC - - -CCC(OO)c1ccccc1 - - -CCC(ON(=O)=O)c1ccccc1 - - -CCC([O])c1ccccc1 - - -CCC(O)c1ccccc1 - - -CCC(=O)c1ccccc1 - - -CCCC12OOC(C2ON(=O)=O)C(O)(O[O])C=C1 - - -CCCc1ccccc1[O] - - -CCCC12OOC(C2O)C(O)(O[O])C=C1 - - -CCCc1cccc(O)c1O - - -CCCC12OOC(C(OO)C=C1)C2O - - -CCCC12OOC(C2O)C([O])C=C1 - - -CCCC12C=CC(ON(=O)=O)C(OO1)C2O - - -CCCC12OOC(C2O)C(O)C=C1 - - -CCCC12OOC(C2O)C(=O)C=C1 - - -CCCC(=O)C=CC1OC1C(=O)O[O] - - -[O-][O+]=CC(=O)CCC - - -CCCC(=O)C(O[O])C(O)C1OC1C=O - - -CCCC(=O)C=CC(O[O])C=O - - -OOC(C)(C)c1ccccc1 - - -O=N(=O)OC(C)(C)c1ccccc1 - - -CC(C)([O])c1ccccc1 - - -CC(C)(O)c1ccccc1 - - -CC(C)c1ccccc1[O] - - -[O]OC1(O)C=CC2(OOC1C2O)C(C)C - - -[O]OC1(O)C=CC2(OOC1C2ON(=O)=O)C(C)C - - -Oc1cccc(C(C)C)c1O - - -OOC1C=CC2(OOC1C2O)C(C)C - - -[O]C1C=CC2(OOC1C2O)C(C)C - - -O=N(=O)OC1C=CC2(OOC1C2O)C(C)C - 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- -O=N(=O)OCC(=CC(=O)O)C - - -OOC(=O)C=C(C)CON(=O)=O - - -O=N(=O)OCC(=CC(=O)OON(=O)=O)C - - -[O-][O+]=C(C)CON(=O)=O - - -O=CC(O)C(C)(OO)CON(=O)=O - - -O=CC(O)C(C)([O])CON(=O)=O - - -O=CC(O)C(C)(O)CON(=O)=O - - -O=CC(ON(=O)=O)C(=O)C - - -CC(O)(CO)C1CO1 - - -OCC(C(C=O)(O[O])C)OO - - -[O-][O+]=CCON(=O)=O - - -[O-][O+]=C(C)CO - - -OOCC(C(C=O)(OO)C)OO - - -OOCC(C(C=O)([O])C)OO - - -OOCC(C(=O)C)OO - - -[O-][O+]=CCOO - - -O=CC(O)C(C)(OO)C=O - - -CC(=O)C=CO - - -OCC(=CC(=O)O[O])C - - -[O]OC(C(CO)(O)C)C=O - - -OCC1OC1(C)CO - - -[O-][O+]=CC(C)(CO)ON(=O)=O - - -OCC(O[O])C(C)(CO)ON(=O)=O - - -[O]OCC(O)C(C)(CO)ON(=O)=O - - -CC1(CO1)C(O)CO - - -OOCC(C(C=O)OO)(OO)C - - -OOCC(C(C=O)[O])(OO)C - - -OOCC(C=O)(OO)C - - -OOC(=O)/C=C(\C=O)/C - - -[O-][O+]=C(COO)C - - -OOCC(C(C=O)O)(O[O])C - - -OCC=C(C)C(=O)O[O] - - -OCC(C(C=O)(O)C)O[O] - - -OCC(O)C(C)(O[O])C=O - - -OCC(ON(=O)=O)C(=[O+][O-])C - - -OCC(ON(=O)=O)C(C)(CO)O[O] - - -OCC(=O)C(C)(CO)O[O] - - -OCC(C)(OO)C(O)CON(=O)=O - - -OCC(C)(ON(=O)=O)C(O)CON(=O)=O - 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- -C1(C(O)C)C(=O)C(COOC)C1COOC(C(OO))C(OO)C(OO)C(O)(C)C(C)C - - -C1(C(O)C)C(=O)C(COOC)C1COOC(C(OO))C(OO)C(OO)C(O)(C(O))C(C)C - - -C1(C(ON(=O)O)C(O))C(=O)C(C(=O)C)C1COOC(C(OO))CCC(C)C(C)C - - -C1(C(ON(=O)O)C(O))C(=O)C(COOC)C1COOC(C(OO))CCC(C)C(C)C - - -C1(C(ON(=O)O)C(O))C(=O)C(COOC)C1COOC(C(OO))C(O)CC(C)C(C)C - - -C1(C(ON(=O)O)C(O))C(=O)C(COOC)C1COOC(C(OO))C(OO)CC(C)C(C)C - - -C1(C(ON(=O)O)C(O))C(=O)C(COOC)C1COOC(C(OO))C(OO)C(O)C(C)C(C)C - - -C1(C(ON(=O)O)C(O))C(=O)C(COOC)C1COOC(C(OO))C(OO)C(OO)C(C)C(C)C - - -C1(C)=CCC2C(C)(C)C2C1 - - -N - - -O=S(=O)(O)O.N.N - - -CC(=O)CN - - -CC1=CN=C(C)C=N1 - - -O=O - - -O=C=O - - -O - - - - diff --git a/PyCHAM/jac_setup.py b/PyCHAM/jac_setup.py index 5cc1e428..832ef3d0 100755 --- a/PyCHAM/jac_setup.py +++ b/PyCHAM/jac_setup.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''preparing the inputs for the ode solver Jacobian''' # called once the gas-phase and particle-phase equations have been interrogated @@ -28,7 +28,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # inputs --------------------------------------------- - # comp_num - number of components in chemical scheme + # comp_num - number of components # num_sb - number of size bins (including any wall) # self.eqn_num - number of chemical reactions # gas-phase reactions @@ -56,12 +56,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # self - reference to PyCHAM # ---------------------------------------------------- - # note that Jacobian will hold the partial derivative of a - # dependent component (given in rows of Jacobian) with respect - # to a determining component (given in columns of Jacobian) - - # rows in Jacobian affected by a given component in a given bin - # (where bin includes gas, particle and wall) + # rows in Jacobian affected by a process rowvals = np.empty((0)) # indices of rowvals representing each component being # differentiated by in Jacobian. Note, needs to start @@ -84,14 +79,12 @@ def jac_setup(comp_num, num_sb, num_asb, self): for i in range(self.nreac_g[eqni]): # index of flattened Jacobian being affected in # this equation, note this doesn't need to - # account for water and core component as below - # (when unique elements found) all + # account for water and core component as below (when unique elements found) all # full Jacobian matrix elements that aren't indexed are - # omitted to create the sparse Jacobian matrix (add one - # to num_sb to account for gas-phase) + # omitted to create the sparse Jacobian matrix (add one to num_sb to account for gas-phase) self.jac_indx_g[eqni, i*tot_comp:(i+1)*tot_comp] = self.rindx_g[eqni, i]*((comp_num)*(num_sb+1))+(totindx) # check if rowvals already sufficiently long to contain this reactant - if (self.rindx_g[eqni, i] <= (len(colptrs)-2)): + if self.rindx_g[eqni, i]<=(len(colptrs)-2): # start index of rowvals where it is represented r_st = int(colptrs[self.rindx_g[eqni, i]]) @@ -149,86 +142,53 @@ def jac_setup(comp_num, num_sb, num_asb, self): # include all components, including water and seed material. # Remember that any final element of colptrs should represent the final # rowval index, so colptrs needs to have a length one greater than the - # number of components+number of components*number of size bins - # (number of size bins includes wall) - col_shrt = ((comp_num+self.H2O_in_cs)+(comp_num+self.H2O_in_cs)*num_sb+1)-len(colptrs) + # number of components+number of components*number of size bins (number of size bins includes wall) + col_shrt = ((comp_num+2)+(comp_num+2)*num_sb+1)-len(colptrs) # rowvals indices for final columns of Jacobian colptrs = np.append(colptrs, np.array((colptrs[-1])).repeat(col_shrt)) if (self.eqn_num[1] > 0): # if aqueous-phase reactions present - # aqueous-phase reaction part ----------------------------------------------- + # aqueous-phase reaction part ----------------------------------------------------- # container for Jacobian index affected by aqueous-phase reactions - self.jac_indx_aq = np.zeros((self.eqn_num[1], - max(self.nreac_aq*(self.nreac_aq+self.nprod_aq)))) - - # index of unique rows affected per reactant, note this - # covers all particle size bins - col_tracker = np.unique(self.rindx_aq[self.rstoi_aq != 0.]) - - # get total number of unique aqueous-phase - # reactants per size bin - n_uni_aq_reac = int(len(col_tracker)/num_asb) - - # maximum number of reactants and products - # affected by an aqueous-phase reaction - max_affected_n = max(self.nreac_aq+self.nprod_aq) - # maximum number of reactants involved in aqueous - # phase reaction - max_affected_r = max(self.nreac_aq) + self.jac_indx_aq = np.zeros((self.eqn_num[1], max(self.nreac_aq*(self.nreac_aq+self.nprod_aq)))) + # index of unique rows affected per reactant, if zero acts as a filler this omitted below + col_tracker = np.unique(self.rindx_aq) # track rows affected per column - row_tracker = np.ones((max_affected_n, len(col_tracker)))*-1. - - # note that size bins are dealt with below these - # equation and reaction loops + row_tracker = np.ones((max(self.nreac_aq+self.nprod_aq), len(col_tracker)))*-1. + # note that size bins are dealt with below loops for eqni in range(self.eqn_num[1]): # loop through reactions # total number of components affected per reactant tot_affcomp = self.nreac_aq[eqni]+self.nprod_aq[eqni] # combined index of reactants and products in this equation totindx = np.append(self.rindx_aq[eqni, 0:self.nreac_aq[eqni]], self.pindx_aq[eqni, 0:self.nprod_aq[eqni]]) - # loop through reactants (would be columns in 2D Jacobian) - for ir in range(self.nreac_aq[eqni]): - # number of full Jacobian elements passed before reaching - # this reactant, accounting for water and core and gas-phase - st_indx = ((comp_num+self.H2O_in_cs)*(num_sb+1)* - self.rindx_aq[eqni, ir]) - # flat Jacobian index affected by this equation, this then - # reduced to sparse matrix index below - self.jac_indx_aq[eqni, ir*tot_affcomp: - (ir+1)*tot_affcomp] = st_indx+totindx + for ir in range(self.nreac_aq[eqni]):# loop through reactants (would be columns in 2D Jacobian) + # number of full Jacobian elements passed before reaching this reactant, + # accounting for water and core + st_indx = (comp_num+2)*(num_sb+1)*self.rindx_aq[eqni, ir] + # flat Jacobian index affected by this equation, this then reduced to sparse + # matrix index below + self.jac_indx_aq[eqni, ir*tot_affcomp:(ir+1)*tot_affcomp] = st_indx+totindx # the column number affected coli = np.where(col_tracker == self.rindx_aq[eqni, ir])[0] # unique rows affected per reactant - unirow = np.unique(np.append(row_tracker[:, coli][row_tracker[:, - coli]!=-1], totindx)) + unirow = np.unique(np.append(row_tracker[:, coli][row_tracker[:, coli]!=-1], totindx)) row_tracker[0:len(unirow), coli] = unirow.reshape(-1, 1) - + + # account for the the gas-phase Jacobian indices + row_tracker[row_tracker != -1] += comp_num+2 # flatten ready for appendage row_trackerf = row_tracker.flatten(order='F') # append to rowvals rowvals = np.append(rowvals, row_trackerf[row_trackerf != -1]) - # sum number of unique rows affected per component col_num = (row_tracker != -1).sum(axis = 0) - - # spread col_num for this first size bin over - # all components in this size bin - col_num_all = np.zeros((comp_num+self.H2O_in_cs)) - # insert number of affected components per - # aqeuous-phase reactant - col_num_all[col_tracker[0:n_uni_aq_reac]- - (comp_num+self.H2O_in_cs)] = col_num[0:n_uni_aq_reac] - - # account for new rows in first size bin, add 1 to - # index for the colptrs index since affecting - # components are represented by their index - # to their index+1 in colptrs - colptrs[(comp_num+self.H2O_in_cs+1): - ((comp_num+self.H2O_in_cs)*2+1)] += np.cumsum(col_num_all) - - # ensure latter inidices are updated - colptrs[(comp_num+self.H2O_in_cs)*2::] = max(colptrs) + # account for new rows in first size bin, add 1 to index because this represents the + # number of elements per component + colptrs[col_tracker+(comp_num+2)+1] += np.cumsum(col_num) + # ensure latter inidices are consistent + colptrs[max(col_tracker+(comp_num+2)+1)::] = colptrs[max(col_tracker+(comp_num+2)+1)] # because above jac_indx_aq contains the indices of data assuming # a full, rather than sparse matrix, now correct to affect @@ -246,35 +206,27 @@ def jac_setup(comp_num, num_sb, num_asb, self): # now account for omission of full Jacobian elements between the gas-phase # reaction part and the aqueous-phase reaction part - self.jac_indx_aq[self.jac_indx_aq != 0. - ] -= np.amin(self.jac_indx_aq[self.jac_indx_aq != 0.] - )-np.amax(self.jac_indx_g)-1 + self.jac_indx_aq[self.jac_indx_aq != 0.] -= np.amin(self.jac_indx_aq[self.jac_indx_aq != 0.])-np.amax(self.jac_indx_g)-1 # range of aqueous-phase sparse jacobian indices - ran_aq = (np.amax(self.jac_indx_aq[self.jac_indx_aq != 0.])- - np.amin(self.jac_indx_aq[self.jac_indx_aq != 0.])+1) + ran_aq = np.amax(self.jac_indx_aq[self.jac_indx_aq != 0.])-np.amin(self.jac_indx_aq[self.jac_indx_aq != 0.])+1 # shape of index matrix for just one size bin jsh = self.jac_indx_aq.shape # now repeat over particle size bins for sbi in range(1, num_asb): - self.jac_indx_aq = np.concatenate((self.jac_indx_aq, - self.jac_indx_aq[0:jsh[0], 0:jsh[1]] + ran_aq*(sbi)), axis = 0) + self.jac_indx_aq = np.concatenate((self.jac_indx_aq, self.jac_indx_aq[0:jsh[0], 0:jsh[1]]+self.ran_aq*(sbi)), axis = 0) # account for the the gas-phase Jacobian indices - row_tracker[row_tracker != -1] += (comp_num+self.H2O_in_cs) + row_tracker[row_tracker != -1] += (comp_num+2) # flatten ready for appendage row_trackerf = row_tracker.flatten(order='F') # append to rowvals rowvals = np.append(rowvals, row_trackerf[row_trackerf != -1]) - # account for new rows in first size bin, add 1 to - # index for the colptrs index since affecting - # components are represented by their index - # to their index+1 in colptrs - - colptrs[(comp_num+self.H2O_in_cs)*(sbi+1)+1: - (comp_num+self.H2O_in_cs)*(sbi+2)+1] += np.cumsum(col_num_all) - # ensure latter inidices are updated - colptrs[(comp_num+self.H2O_in_cs)*(sbi+2)+1::] = max(colptrs) + # account for new rows in latter size bin, add 1 to index because this represents the + # number of elements per component + colptrs[col_tracker+(comp_num+2)*(sbi+1)+1] += np.cumsum(col_num) + # ensure latter inidices are consistent + colptrs[max(col_tracker+(comp_num+2)*(sbi+1)+1)::] = colptrs[max(col_tracker+(comp_num+2)*(sbi+1)+1)] if (self.eqn_num[1] == 0): self.jac_indx_aq = np.zeros((1)) # filler @@ -282,15 +234,15 @@ def jac_setup(comp_num, num_sb, num_asb, self): if (self.eqn_num[2] > 0): # if surface (e.g. wall) reactions present - # surface (e.g. wall) reaction part ----------------------------- + # surface (e.g. wall) reaction part ----------------------------------------------------- # container for Jacobian index affected by surface (e.g. wall) reactions jac_indx_su = np.zeros((self.eqn_num[2], max(self.nreac_su*(self.nreac_su+self.nprod_su)))) # index of unique rows affected per reactant, if zero acts as a filler this omitted below col_tracker = np.unique(self.rindx_su) # track rows affected per column row_tracker = np.ones((max(self.nreac_su+self.nprod_su), len(col_tracker)))*-1. - # note that surfaces are dealt with below loops - for eqni in range(self.eqn_num[2]): # loop through surface reactions + # note that size bins are dealt with below loops + for eqni in range(self.eqn_num[2]): # loop through reactions # total number of components affected per reactant tot_affcomp = self.nreac_su[eqni]+self.nprod_su[eqni] # combined index of reactants and products in this equation @@ -300,7 +252,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # number of full Jacobian (i.e. not sparse Jacobian matrix) elements passed # before reaching this reactant, # accounting for water and core - st_indx = (comp_num+self.H2O_in_cs)*(num_sb+1)*self.rindx_su[eqni, ir] + st_indx = (comp_num+2)*(num_sb+1)*self.rindx_su[eqni, ir] # flat Jacobian index affected by this equation, this then reduced to sparse # matrix index below self.jac_indx_su[eqni, ir*tot_affcomp:(ir+1)*tot_affcomp] = st_indx+totindx @@ -310,22 +262,19 @@ def jac_setup(comp_num, num_sb, num_asb, self): unirow = np.unique(np.append(row_tracker[:, coli][row_tracker[:, coli]!=-1], totindx)) row_tracker[0:len(unirow), coli] = unirow.reshape(-1, 1) - # account for the any particle Jacobian indices (note that gas-phase - # Jacobian already accounted for in self.rindx_su and self.pindx_su) - row_tracker[row_tracker != -1] += (comp_num+self.H2O_in_cs)*num_asb + # account for the the gas-phase and particle Jacobian indices + row_tracker[row_tracker != -1] += (comp_num+2) + (comp_num+2)*num_asb # flatten ready for appendage row_trackerf = row_tracker.flatten(order='F') # append to rowvals rowvals = np.append(rowvals, row_trackerf[row_trackerf != -1]) - # sum number of unique rows affected per component col_num = (row_tracker != -1).sum(axis = 0) - # account for new rows in first surface, add 1 to index because this represents the + # account for new rows in first size bin, add 1 to index because this represents the # number of elements per component - colptrs[col_tracker+((comp_num+self.H2O_in_cs) + (comp_num+self.H2O_in_cs)*(num_asb-1))+1] += np.cumsum(col_num) - + colptrs[col_tracker+((comp_num+2) + (comp_num+2)*num_asb)+1] += np.cumsum(col_num) # ensure latter inidices are consistent - colptrs[max(col_tracker+((comp_num+self.H2O_in_cs) + (comp_num+self.H2O_in_cs)*(num_asb-1))+1)::] = colptrs[max(col_tracker+((comp_num+self.H2O_in_cs) + (comp_num+self.H2O_in_cs)*(num_asb-1))+1)] + colptrs[max(col_tracker+((comp_num+2) + (comp_num+2)*num_asb)+1)::] = colptrs[max(col_tracker+((comp_num+2) + (comp_num+2)*num_asb)+1)] # because above jac_indx_su contains the indices of data assuming # a full, rather than sparse matrix, now correct to affect @@ -357,21 +306,20 @@ def jac_setup(comp_num, num_sb, num_asb, self): self.jac_indx_su = np.concatenate((self.jac_indx_su, self.jac_indx_su[0:jsh[0], 0:jsh[1]]+ran_su*(sbi)), axis = 0) # account for the the gas-phase and particle-phase Jacobian indices - row_tracker[row_tracker != -1] += (comp_num+self.H2O_in_cs)+((comp_num+self.H2O_in_cs)*num_asb) + row_tracker[row_tracker != -1] += (comp_num+2)+((comp_num+2)*num_asb) # flatten ready for appendage row_trackerf = row_tracker.flatten(order='F') # append to rowvals rowvals = np.append(rowvals, row_trackerf[row_trackerf != -1]) # account for new rows in latter size bin, add 1 to index because this represents the # number of elements per component - colptrs[col_tracker+(comp_num+self.H2O_in_cs)*(num_asb+sbi+1)+1] += np.cumsum(col_num) + colptrs[col_tracker+(comp_num+2)*(num_asb+sbi+1)+1] += np.cumsum(col_num) # ensure latter indices are consistent - colptrs[max(col_tracker+(comp_num+self.H2O_in_cs)*(sbi+1)+1)::] = colptrs[max(col_tracker+(comp_num+self.H2O_in_cs)*(sbi+1)+1)] + colptrs[max(col_tracker+(comp_num+2)*(sbi+1)+1)::] = colptrs[max(col_tracker+(comp_num+2)*(sbi+1)+1)] if (self.eqn_num[2] == 0): self.jac_indx_su = np.zeros((1)) # filler - # particle partitioning influence on Jacobian part ------------------------------------------------- # loop through jacobian index to check whether the centre # diagonal for gas effect on gas components is due to be @@ -381,7 +329,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # and particle on particle effect # Jacobian index for particle effects - self.jac_part_indx = np.zeros((comp_num+self.H2O_in_cs)*(num_asb+1)+((comp_num+self.H2O_in_cs)*(num_asb*2))) + jac_part_indx = np.zeros((comp_num+2)*(num_asb+1)+((comp_num+2)*(num_asb*2))) part_cnt = 0 # count on jac_part_indx inputs @@ -389,7 +337,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # loop through components in the gas-phase (add two # to account for water and seed material) - for compi in range(comp_num+self.H2O_in_cs): + for compi in range(comp_num+2): # gas effect on gas part --------------------------------------------- # relevant starting and finishing index in rowvals st_indx = int(colptrs[compi]) @@ -402,13 +350,13 @@ def jac_setup(comp_num, num_sb, num_asb, self): exist_indx = st_indx+(np.where(rowvals[st_indx:en_indx] == compi)[0][0]) # if diagonal already affected then just copy relevant # data index to the indexing for wall - self.jac_part_indx[part_cnt] = exist_indx + jac_part_indx[part_cnt] = exist_indx else: # if diagonal not already affected, then include # get index new_indx = st_indx+(sum(rowvals[st_indx:en_indx]=new_indx] += 1 # gas-phase reactions self.jac_indx_aq[self.jac_indx_aq>=new_indx] += 1 # aqueous-phase reactions self.jac_indx_su[self.jac_indx_su>=new_indx] += 1 # surface (e.g. wall) reactions @@ -423,7 +371,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): else: # no rows yet attributed to this column, so need to include # modify indices for sparse Jacobian matrix - self.jac_part_indx[part_cnt] = st_indx # gas-particle partitioning + jac_part_indx[part_cnt] = st_indx # gas-particle partitioning self.jac_indx_g[self.jac_indx_g>=st_indx] += 1 # gas-phase reactions self.jac_indx_aq[self.jac_indx_aq>=st_indx] += 1 # aqueous-phase reactions self.jac_indx_su[self.jac_indx_su>=st_indx] += 1 # surface (e.g. wall) reactions @@ -440,11 +388,11 @@ def jac_setup(comp_num, num_sb, num_asb, self): # already know that the gas-phase reactions will not # have affected this part of the Jacobian, so just need to # modify sparse Jacobian inputs accordingly - self.jac_part_indx[part_cnt:part_cnt+num_asb] = range(en_indx, en_indx+num_asb) + jac_part_indx[part_cnt:part_cnt+num_asb] = range(en_indx, en_indx+num_asb) self.jac_indx_g[self.jac_indx_g>=en_indx] += num_asb # gas-phase reaction self.jac_indx_aq[self.jac_indx_aq>=en_indx] += num_asb # aqueous-phase reactions self.jac_indx_su[self.jac_indx_su>=en_indx] += num_asb # surface (e.g. wall) reactions - new_el = (np.array(range(comp_num+self.H2O_in_cs+compi, (comp_num+self.H2O_in_cs)*(num_asb+1)+compi, (comp_num+self.H2O_in_cs)))).reshape(-1) + new_el = (np.array(range(comp_num+2+compi, (comp_num+2)*(num_asb+1)+compi, (comp_num+2)))).reshape(-1) rowvals = np.concatenate([rowvals[0:en_indx], new_el, rowvals[en_indx::]]) colptrs[compi+1::] += num_asb part_cnt += num_asb # keep count on particle index @@ -454,33 +402,33 @@ def jac_setup(comp_num, num_sb, num_asb, self): # gas phase and on particle components for the Jacobian, note if no wall this # will include the final row in the final column of the Jacobian for sbi in range(num_asb): # size bin loop - for compi in range(comp_num+self.H2O_in_cs): # component loop + for compi in range(comp_num+2): # component loop # particle component effect on gas-phase # the flattened Jacobian index relating to this # relevant start index for colptrs - stc_indx = int((comp_num+self.H2O_in_cs)*(sbi+1)+(compi)) + stc_indx = int((comp_num+2)*(sbi+1)+(compi)) st_indx = int(colptrs[stc_indx]) # start index for rowvals - self.jac_part_indx[part_cnt] = st_indx + jac_part_indx[part_cnt] = st_indx new_el = np.array((compi)).reshape(-1) rowvals = np.concatenate([rowvals[0:st_indx], new_el, rowvals[st_indx::]]) - colptrs[(comp_num+self.H2O_in_cs)*(sbi+1)+(compi+1)::] += 1 + colptrs[(comp_num+2)*(sbi+1)+(compi+1)::] += 1 self.jac_indx_aq[self.jac_indx_aq>=st_indx] += 1 # aqueous-phase reactions self.jac_indx_su[self.jac_indx_su>=st_indx] += 1 # surface (e.g. wall) reactions part_cnt += 1 # particle component effect on particle - new_el = np.array(((comp_num+self.H2O_in_cs)*(sbi+1)+compi)).reshape(-1) + new_el = np.array(((comp_num+2)*(sbi+1)+compi)).reshape(-1) # account for any aqueous-phase or surface (e.g. wall) reactions st_indx = (st_indx) + sum(rowvals[int(colptrs[stc_indx]):int(colptrs[stc_indx+1])] < new_el) - self.jac_part_indx[part_cnt] = st_indx + jac_part_indx[part_cnt] = st_indx # check if diagonal already in use by aqueous-phase reactions if any(rowvals[int(colptrs[stc_indx]):int(colptrs[stc_indx+1])] == new_el): part_cnt += 1 continue # continue to next component if it is else: rowvals = np.concatenate([rowvals[0:st_indx], new_el, rowvals[st_indx::]]) - colptrs[(comp_num+self.H2O_in_cs)*(sbi+1)+compi+1::] += 1 + colptrs[(comp_num+2)*(sbi+1)+compi+1::] += 1 self.jac_indx_aq[self.jac_indx_aq>=st_indx] += 1 # aqueous-phase reactions self.jac_indx_su[self.jac_indx_su>=st_indx] += 1 # surface (e.g. wall) reactions part_cnt += 1 @@ -495,13 +443,13 @@ def jac_setup(comp_num, num_sb, num_asb, self): # and wall-on-wall affect # empty results array, 1st term is gas-on-gas, 2nd is gas-on-wall, 3rd is wall-on-gas, 4th is wall-on-wall - self.jac_wall_indx = np.zeros(((comp_num+self.H2O_in_cs)+(self.wall_on*(comp_num+self.H2O_in_cs))+(self.wall_on*(comp_num+self.H2O_in_cs))+(self.wall_on*(comp_num+self.H2O_in_cs)))) + jac_wall_indx = np.zeros(((comp_num+2)+(self.wall_on*(comp_num+2))+(self.wall_on*(comp_num+2))+(self.wall_on*(comp_num+2)))) wall_cnt = 0 # count on jac_wall_indx inputs if (self.wall_on > 0): # if surface present # loop through components in the gas-phase (add two # to account for water and core component) - for compi in range(comp_num+self.H2O_in_cs): + for compi in range(comp_num+2): # gas effect on gas part -------------------------------------------- # relevant starting and finishing index in rowvals @@ -517,13 +465,13 @@ def jac_setup(comp_num, num_sb, num_asb, self): exist_indx = st_indx+(np.where(rowvals[st_indx:en_indx]==compi)[0][0]) # if diagonal already affected then just copy relevant # data index to the indexing for wall - self.jac_wall_indx[wall_cnt] = exist_indx + jac_wall_indx[wall_cnt] = exist_indx else: # if diagonal not already affected, then add # get index new_indx = st_indx+(sum(rowvals[st_indx:en_indx]= new_indx] += 1 self.jac_indx_aq[self.jac_indx_aq >= new_indx] += 1 self.jac_indx_su[self.jac_indx_su >= new_indx] += 1 @@ -537,7 +485,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): else: # no rows yet attributed to this column, so need to include # modify indices for sparse Jacobian matrix - self.jac_wall_indx[wall_cnt] = st_indx + jac_wall_indx[wall_cnt] = st_indx self.jac_indx_g[self.jac_indx_g >= st_indx] += 1 self.jac_indx_aq[self.jac_indx_aq >= st_indx] += 1 self.jac_indx_su[self.jac_indx_su >= st_indx] += 1 @@ -554,7 +502,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # already know that the gas-phase photochemistry will not # have affected this part of the Jacobian, so just need to # modify sparse Jacobian inputs accordingly - self.jac_wall_indx[wall_cnt:wall_cnt+self.wall_on] = range(en_indx, en_indx+self.wall_on) + jac_wall_indx[wall_cnt:wall_cnt+self.wall_on] = range(en_indx, en_indx+self.wall_on) # increase gas, aqueous and particle (if present) effect indices up by number of surface bins to # account for addition to Jacobian self.jac_indx_g[self.jac_indx_g >= en_indx] += self.wall_on @@ -562,32 +510,26 @@ def jac_setup(comp_num, num_sb, num_asb, self): self.jac_indx_su[self.jac_indx_su >= en_indx] += self.wall_on if (num_asb > 0): - self.jac_part_indx[self.jac_part_indx >= en_indx] += self.wall_on - - # the new rows to consider for gas effect on wall, - # note that the indexing for the count on - # components in this loop (compi) begins at 0 for - # the first component, and so there is no need to - # -1 from the count on preceding phases - # ((comp_num+self.H2O_in_cs)*number of preceding phases) - new_el = (np.array(range((comp_num+self.H2O_in_cs)*(num_asb+1)+compi, (comp_num+self.H2O_in_cs)*(num_asb+1)+(comp_num+self.H2O_in_cs)*self.wall_on+compi, comp_num+self.H2O_in_cs))).reshape(-1) + jac_part_indx[jac_part_indx >= en_indx] += self.wall_on + + new_el = (np.array(range((comp_num+2)*(num_asb+1)+compi, (comp_num+2)*(num_asb+1)+(comp_num+2)*self.wall_on+compi, comp_num+2))).reshape(-1) rowvals = np.concatenate([rowvals[0:en_indx], new_el, rowvals[en_indx::]]) colptrs[compi+1::] += self.wall_on wall_cnt += self.wall_on # keep count on wall index - + # wall effect on gas phase and on wall components for the Jacobian, note this will include the # final row in the final column of the Jacobian for wbi in range(self.wall_on): # wall bin loop - for compi in range(comp_num+self.H2O_in_cs): # component loop + for compi in range(comp_num+2): # component loop # wall component effect on itself in gas-phase is a location in the # Jacobian that cannot be taken by surface reactions # the flattened Jacobian index relating to this # relevant start index for colptrs - stc_indx = int((comp_num+self.H2O_in_cs)*(wbi+num_asb+1)+(compi)) + stc_indx = int((comp_num+2)*(wbi+num_asb+1)+(compi)) st_indx = colptrs[stc_indx] - self.jac_wall_indx[wall_cnt] = st_indx # include in wall index for Jacobian + jac_wall_indx[wall_cnt] = st_indx # include in wall index for Jacobian # include in rowvals rowvals = np.concatenate([rowvals[0:int(colptrs[stc_indx])], [compi], rowvals[int(colptrs[stc_indx])::]]) # include in colptrs @@ -602,7 +544,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # just above in this loop if ((colptrs[stc_indx]+1) == (colptrs[stc_indx+1])): # surface reaction is not present - self.jac_wall_indx[wall_cnt] = st_indx+1 # include in wall index for Jacobian + jac_wall_indx[wall_cnt] = st_indx+1 # include in wall index for Jacobian # include in rowvals, note that using stc_indx as the value means that # we use the index for component on wall effect on itself on wall - see # the stc_indx definition further up in this loop @@ -619,9 +561,9 @@ def jac_setup(comp_num, num_sb, num_asb, self): rows_reac = rowvals[int(colptrs[stc_indx]):int(colptrs[stc_indx+1])][1::] # sum Jacobian indices between the wall on gas effect and this wall on wall effect - wall_indx_add = sum(rows_reac < comp_num+self.H2O_in_cs) + wall_indx_add = sum(rows_reac < comp_num+2) # get the wall index - self.jac_wall_indx[wall_cnt] = st_indx+1+wall_indx_add # include in wall index for Jacobian + jac_wall_indx[wall_cnt] = st_indx+1+wall_indx_add # include in wall index for Jacobian if (sum(rows_reac == stc_indx) == 0.): # if reaction does not cover wall effect on wall @@ -629,16 +571,15 @@ def jac_setup(comp_num, num_sb, num_asb, self): rowvals = np.concatenate([rowvals[0:int(colptrs[stc_indx]+1)], [stc_indx], rowvals[int(colptrs[stc_indx]+1)::]]) # include in colptrs colptrs[stc_indx+1::] += 1 - # adjust surface (e.g. wall) reactions - self.jac_indx_su[self.jac_indx_su > self.jac_wall_indx[wall_cnt]] += 1 + self.jac_indx_su[self.jac_indx_su > jac_wall_indx[wall_cnt]] += 1 # adjust surface (e.g. wall) reactions wall_cnt += 1 # move up index for wall index for Jacobian - + # end of wall influence on Jacobian part --------------------------------------------------- # index of the Jacobian affected by air extraction - self.jac_extr_indx = np.zeros(((comp_num+self.H2O_in_cs)*(num_asb+1))) + jac_extr_indx = np.zeros(((comp_num+2)*(num_sb+1))) # extraction effect on Jacobian part ----------------------- if (len(self.dil_fac) > 0): # if chamber air continuously being extracted, e.g. in flow-reactor @@ -646,7 +587,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): extr_cnt = 0 # count on jac_extr_indx inputs # loop through all gas- and particle-phase components - for compi in range((comp_num+self.H2O_in_cs)*(num_asb+1)): + for compi in range((comp_num+2)*(num_asb)): # gas effect on gas part -------------------------------------------- # relevant starting and finishing index in rowvals @@ -657,6 +598,7 @@ def jac_setup(comp_num, num_sb, num_asb, self): # relevant starting and finishing index in rowvals st_indx = int(colptrs[compi]) en_indx = int(colptrs[compi+1]) + # check if any rows already attributed to this column if ((st_indx < en_indx) == True): @@ -668,20 +610,20 @@ def jac_setup(comp_num, num_sb, num_asb, self): exist_indx = st_indx+(np.where(rowvals[st_indx:en_indx]==compi)[0][0]) # if diagonal already affected then just copy relevant # data index to the indexing for wall - self.jac_extr_indx[extr_cnt] = exist_indx + jac_extr_indx[extr_cnt] = exist_indx else: # if diagonal not already affected, then add # get index new_indx = st_indx+(sum(rowvals[st_indx:en_indx]= new_indx] += 1 self.jac_indx_aq[self.jac_indx_aq >= new_indx] += 1 self.jac_indx_su[self.jac_indx_su >= new_indx] += 1 if (num_asb > 0): - self.jac_part_indx[self.jac_part_indx >= new_indx] += 1 - self.jac_wall_indx[self.jac_wall_indx >= new_indx] += 1 + jac_part_indx[jac_part_indx >= new_indx] += 1 + jac_wall_indx[jac_wall_indx >= new_indx] += 1 new_el = np.array((compi)).reshape(1) rowvals = np.concatenate([rowvals[0:new_indx], @@ -691,14 +633,14 @@ def jac_setup(comp_num, num_sb, num_asb, self): else: # no rows yet attributed to this column, so need to include # modify indices for sparse Jacobian matrix - self.jac_extr_indx[extr_cnt] = st_indx + jac_extr_indx[extr_cnt] = st_indx # adjust other indices self.jac_indx_g[self.jac_indx_g >= st_indx] += 1 self.jac_indx_aq[self.jac_indx_aq >= st_indx] += 1 self.jac_indx_su[self.jac_indx_su >= st_indx] += 1 if (num_asb > 0): - self.jac_part_indx[self.jac_part_indx >= st_indx] += 1 - self.jac_wall_indx[self.jac_wall_indx >= st_indx] += 1 + jac_part_indx[jac_part_indx >= st_indx] += 1 + jac_wall_indx[jac_wall_indx >= st_indx] += 1 new_el = np.array((compi)).reshape(1) rowvals = np.concatenate([rowvals[0:st_indx], new_el, rowvals[st_indx::]]) @@ -709,80 +651,79 @@ def jac_setup(comp_num, num_sb, num_asb, self): # end of extraction effect on Jacobian part ------------- - # index of the Jacobian affected by continuous influx - note this commented out - # since influx rate is not a function concentration inside box in any phase - #self.jac_cont_infl_indx = np.zeros((len(self.con_infl_indx))) + # index of the Jacobian affected by continuous influx + self.jac_cont_infl_indx = np.zeros((len(self.con_infl_indx))) # continuous influx effect on Jacobian part ----------------------- - #if (len(self.con_infl_indx) > 0): # if component continuously injected + if (len(self.con_infl_indx) > 0): # if component continuously injected - #extr_cnt = 0 # count on jac_cont_infl_indx inputs + extr_cnt = 0 # count on jac_cont_infl_indx inputs # loop through gas-phase components with continuous influx, note that # self.con_infl_indx and associated arrays are ordered ascending in # eqn_pars.py - #for compi in self.con_infl_indx: + for compi in self.con_infl_indx: # gas effect on gas part -------------------------------------------- # relevant starting and finishing index in rowvals - #st_indx = int(colptrs[compi]) - #en_indx = int(colptrs[compi+1]) + st_indx = int(colptrs[compi]) + en_indx = int(colptrs[compi+1]) # check whether the diagonal of Jacobian for this component is already affected # relevant starting and finishing index in rowvals - #st_indx = int(colptrs[compi]) - #en_indx = int(colptrs[compi+1]) + st_indx = int(colptrs[compi]) + en_indx = int(colptrs[compi+1]) # check if any rows already attributed to this column - #if ((st_indx < en_indx) == True): + if ((st_indx < en_indx) == True): # if rows are already attributed, check # whether the diagonal is already affected - # if ((sum(rowvals[st_indx:en_indx]==compi)) > 0): + if ((sum(rowvals[st_indx:en_indx]==compi)) > 0): # get index - # exist_indx = st_indx+(np.where(rowvals[st_indx:en_indx]==compi)[0][0]) + exist_indx = st_indx+(np.where(rowvals[st_indx:en_indx]==compi)[0][0]) # if diagonal already affected then just copy relevant # data index to the indexing for wall - # self.jac_cont_infl_indx[extr_cnt] = exist_indx + self.jac_cont_infl_indx[extr_cnt] = exist_indx - # else: # if diagonal not already affected, then add + else: # if diagonal not already affected, then add # get index - # new_indx = st_indx+(sum(rowvals[st_indx:en_indx]= new_indx] += 1 - # self.jac_indx_aq[self.jac_indx_aq >= new_indx] += 1 - # self.jac_indx_su[self.jac_indx_su >= new_indx] += 1 - # if (num_asb > 0): - # self.jac_part_indx[self.jac_part_indx >= new_indx] += 1 - # self.jac_wall_indx[self.jac_wall_indx >= new_indx] += 1 + self.jac_cont_infl_indx[extr_cnt] = new_indx + self.jac_indx_g[self.jac_indx_g >= new_indx] += 1 + self.jac_indx_aq[self.jac_indx_aq >= new_indx] += 1 + self.jac_indx_su[self.jac_indx_su >= new_indx] += 1 + if (num_asb > 0): + jac_part_indx[jac_part_indx >= new_indx] += 1 + jac_wall_indx[jac_wall_indx >= new_indx] += 1 - # new_el = np.array((compi)).reshape(1) - # rowvals = np.concatenate([rowvals[0:new_indx], - # new_el, rowvals[new_indx::]]) - # colptrs[compi+1::] += 1 + new_el = np.array((compi)).reshape(1) + rowvals = np.concatenate([rowvals[0:new_indx], + new_el, rowvals[new_indx::]]) + colptrs[compi+1::] += 1 - #else: # no rows yet attributed to this column, so need to include + else: # no rows yet attributed to this column, so need to include # modify indices for sparse Jacobian matrix - # self.jac_cont_infl_indx[extr_cnt] = st_indx + self.jac_cont_infl_indx[extr_cnt] = st_indx # adjust other indices - # self.jac_indx_g[self.jac_indx_g >= st_indx] += 1 - # self.jac_indx_aq[self.jac_indx_aq >= st_indx] += 1 - # self.jac_indx_su[self.jac_indx_su >= st_indx] += 1 - # if (num_asb > 0): - # self.jac_part_indx[self.jac_part_indx >= st_indx] += 1 - # self.jac_wall_indx[self.jac_wall_indx >= st_indx] += 1 - # - # new_el = np.array((compi)).reshape(1) - # rowvals = np.concatenate([rowvals[0:st_indx], new_el, rowvals[st_indx::]]) - # colptrs[compi+1::] += 1 + self.jac_indx_g[self.jac_indx_g >= st_indx] += 1 + self.jac_indx_aq[self.jac_indx_aq >= st_indx] += 1 + self.jac_indx_su[self.jac_indx_su >= st_indx] += 1 + if (num_asb > 0): + jac_part_indx[jac_part_indx >= st_indx] += 1 + jac_wall_indx[jac_wall_indx >= st_indx] += 1 + + new_el = np.array((compi)).reshape(1) + rowvals = np.concatenate([rowvals[0:st_indx], new_el, rowvals[st_indx::]]) + colptrs[compi+1::] += 1 - #extr_cnt += 1 # keep count on continous influx for jacobian index + extr_cnt += 1 # keep count on continous influx for jacobian index - #self.jac_cont_infl_indx = self.jac_cont_infl_indx.astype('int') # ensure integer type + self.jac_cont_infl_indx = self.jac_cont_infl_indx.astype('int') # ensure integer type # end of continuous influx effect on Jacobian part ------------- @@ -793,11 +734,11 @@ def jac_setup(comp_num, num_sb, num_asb, self): # input a filler on this row; # add two to the number of unique components counted here to # account for water and seed material - if (max(rowvals) <= (comp_num+self.H2O_in_cs)-1): + if (max(rowvals) <= (comp_num+2)-1): # index for final row of Jacobian - rowvals = np.append(rowvals, (comp_num+self.H2O_in_cs)-1) + rowvals = np.append(rowvals, (comp_num+2)-1) # number of columns currently short of final column - col_shrt = comp_num+self.H2O_in_cs-len(colptrs) + col_shrt = comp_num+2-len(colptrs) # rowval index for final column of Jacobian colptrs[-1] += 1 @@ -805,10 +746,10 @@ def jac_setup(comp_num, num_sb, num_asb, self): self.jac_indx_g = self.jac_indx_g.astype(int) self.jac_indx_aq = self.jac_indx_aq.astype(int) self.jac_indx_su = self.jac_indx_su.astype(int) - self.jac_part_indx = self.jac_part_indx.astype(int) - self.jac_wall_indx = self.jac_wall_indx.astype(int) - self.jac_extr_indx = self.jac_extr_indx.astype(int) + jac_part_indx = jac_part_indx.astype(int) + jac_wall_indx = jac_wall_indx.astype(int) + jac_extr_indx = jac_extr_indx.astype(int) rowvals = rowvals.astype(int) colptrs = colptrs.astype(int) - return(rowvals, colptrs, self) + return(rowvals, colptrs, jac_part_indx, jac_wall_indx, jac_extr_indx, self) diff --git a/PyCHAM/jac_up.py b/PyCHAM/jac_up.py index 264441d8..c53d1551 100755 --- a/PyCHAM/jac_up.py +++ b/PyCHAM/jac_up.py @@ -1,6 +1,6 @@ ########################################################################################## # # -# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # # # # All Rights Reserved. # # This file is part of PyCHAM # @@ -27,7 +27,7 @@ import numpy as np -def jac_up(Cp, rowvals, colptrs, num_asb, num_comp, H2Oi, Cw, ser_H2O, self): # define function +def jac_up(Cp, rowvals, colptrs, num_asb, num_comp, jac_part_indx, H2Oi, Cw, jac_wall_indx, ser_H2O): # define function # inputs: -------------------------------------------------------------------- # Cp - particle-phase concentrations (molecules/cc (air)) @@ -35,24 +35,18 @@ def jac_up(Cp, rowvals, colptrs, num_asb, num_comp, H2Oi, Cw, ser_H2O, self): # # colptrs - index of rows in rows variable associated with each Jacobian column # num_asb - number of particle-phase size bins # num_comp - number of components - # self.jac_part_indx - the original indices for the sparse Jacobian matrix representing the diagonal + # jac_part_indx - the original indices for the sparse Jacobian matrix representing the diagonal # elements for gas-particle partitioning # H2Oi - index for the water component # Cw - gas-phase concentration of water (molecules/cc (air)) - # self.jac_wall_indx - the original indices for sparse Jacobian matrix representing the diagonal + # jac_wall_indxn - the original indices for sparse Jacobian matrix representing the diagonal # elements for gas-wall partitioning # ser_H2O - whether water gas-particle partitioning serialised # ------------------------------------------------------------------------------ # if no size bins or no water or water gas-particle partitioning being solved separately, then nothing to change if ((num_asb == 0) or (Cw == 0.) or (ser_H2O == 1)): - self.jac_part_indxn = np.zeros((len(self.jac_part_indx))) - self.jac_part_indxn[:] = (self.jac_part_indx[:]) - self.jac_part_indxn = self.jac_part_indxn.astype('int') - self.jac_wall_indxn = np.zeros((len(self.jac_wall_indx))) - self.jac_wall_indxn[:] = (self.jac_wall_indx[:]) - self.jac_wall_indxn = self.jac_wall_indxn.astype('int') - return(rowvals, colptrs, 0, [], np.ones((num_asb,1))*-1, []) + return(rowvals, colptrs, jac_part_indx, 0, [], np.ones((num_asb,1))*-1, jac_wall_indx, []) # identify rows of Jacobian to be affected - these indices relate to # the gas-phase rows of the Jacobian @@ -79,13 +73,14 @@ def jac_up(Cp, rowvals, colptrs, num_asb, num_comp, H2Oi, Cw, ser_H2O, self): # # new array for holding the indices of the sparse jacobian matrix that represent # the gas-particle partitioning diagonal elements - self.jac_part_indxn = np.zeros((len(self.jac_part_indx))) - self.jac_part_indxn[:] = (self.jac_part_indx[:]) - self.jac_part_indxn = self.jac_part_indxn.astype('int') + jac_part_indxn = np.zeros((len(jac_part_indx))) + jac_part_indxn[:] = (jac_part_indx[:]) + jac_part_indxn = jac_part_indxn.astype('int') # same for gas-wall partitioning - self.jac_wall_indxn = np.zeros((len(self.jac_wall_indx))) - self.jac_wall_indxn[:] = (self.jac_wall_indx[:]) - self.jac_wall_indxn = self.jac_wall_indxn.astype('int') + jac_wall_indxn = np.zeros((len(jac_wall_indx))) + jac_wall_indxn[:] = (jac_wall_indx[:]) + jac_wall_indxn = jac_wall_indxn.astype('int') + # new array for holding row indices of the sparse Jacobian rowvalsn = np.zeros((len(rowvals))) rowvalsn[:] = rowvals[:] @@ -136,16 +131,16 @@ def jac_up(Cp, rowvals, colptrs, num_asb, num_comp, H2Oi, Cw, ser_H2O, self): # indx_incr = (np.append(indx_incr, np.ones(((num_asb-(isb+1))*num_comp*2))*indx_incr[-1])).astype('int') # new indices for jacobian particle-on-gas and particle-on-particle diagonals - self.jac_part_indxn = np.concatenate((self.jac_part_indxn[0:pi_sti], (self.jac_part_indxn[pi_sti::]+indx_incr))) + jac_part_indxn = np.concatenate((jac_part_indxn[0:pi_sti], (jac_part_indxn[pi_sti::]+indx_incr))) # push up the wall-on-gas and gas-on-wall elements of the gas-wall partitioning indices - self.jac_wall_indxn[num_comp*2::] += (num_comp-1)*2 + jac_wall_indxn[num_comp*2::] += (num_comp-1)*2 # Jacobian indices for water's particle-on-gas and particle-on-particle rows - ji_indx = ((self.jac_part_indxn[pi_sti+1:pi_fii])-(self.jac_part_indxn[pi_sti:pi_fii-1]) == 2) + ji_indx = ((jac_part_indxn[pi_sti+1:pi_fii])-(jac_part_indxn[pi_sti:pi_fii-1]) == 2) # new indices for the jacobian particle-on-gas and particle-on-particle # rows for water - jac_part_hmf_indx = np.concatenate((jac_part_hmf_indx, ((self.jac_part_indxn[pi_sti+1:pi_fii][ji_indx])-1))) + jac_part_hmf_indx = np.concatenate((jac_part_hmf_indx, ((jac_part_indxn[pi_sti+1:pi_fii][ji_indx])-1))) jac_mod_len += new_num_ele # count on the new number of elements # starting rowvals index for this size bin @@ -192,4 +187,73 @@ def jac_up(Cp, rowvals, colptrs, num_asb, num_comp, H2Oi, Cw, ser_H2O, self): # # concatenate back to original rowvalsn = np.concatenate((rowvals_pre, rowvals_st, rowvals_pos)) - return(rowvalsn, colptrsn, jac_mod_len, jac_part_hmf_indx, rw_indx, jac_part_H2O_indx) + # ------------------------------------------------------------------------------------------------ + # include effect of particle-phase water on gas and particle phase of other components + # (the particle-phase water column in the Jacobian) + + # first element of the particle effect diagonal indices array to be affected, first term is the + # elements affected by the gas phase, second term are elements affected in smaller size + # bin particle phase and final term is the relevant index in this size bin + #jpi_indx = num_comp*(num_asb+1)+(num_comp*2*isb)+H2Oi*2 + # starting index for sparse Jacobian + #jac_part_H2O_sti = jac_part_indxn[jpi_indx] + + # particle-on-gas + # new indices before diagonal + #ni = np.arange(jac_part_H2O_sti, jac_part_H2O_sti+H2Oi) + #jac_part_H2O_indx = np.concatenate((jac_part_H2O_indx, ni)) + # push up the indices for the particle diagonal indices + #jac_part_indxn[jpi_indx::] += len(ni) + # push up the indices for the particle row indices + #jac_part_hmf_indx[H2Oi*2+(((num_comp-1)*2)*isb)::] += len(ni) + + # new indices after diagonal + #ni = np.arange(jac_part_H2O_sti+H2Oi+1, (jac_part_H2O_sti+H2Oi+1)+((num_comp-1)-H2Oi)) + #jac_part_H2O_indx = np.concatenate((jac_part_H2O_indx, ni)) + # push up the indices for the particle diagonal indices + #jac_part_indxn[(jpi_indx+1)::] += len(ni) + # push up the indices for the particle row indices + #jac_part_hmf_indx[H2Oi*2+(((num_comp-1)*2)*isb)::] += len(ni) + + # push up the wall-on-gas and gas-on-wall elements of the gas-wall partitioning indices + #jac_wall_indxn[num_comp*2::] += (num_comp-1) + + # --------------------------------------- + # particle-on-particle + # second element of the particle effect diagonal indices array to be affected + #jpi_indx = num_comp*(num_asb+1)+(num_comp*2*isb)+H2Oi*2+1 + # starting index of sparse Jacobian + #jac_part_H2O_sti = jac_part_indxn[jpi_indx] + # new indices before diagonal + #ni = np.arange(jac_part_H2O_sti, jac_part_H2O_sti+H2Oi) + #jac_part_H2O_indx = np.concatenate((jac_part_H2O_indx, ni)) + + # push up the indices for the particle diagonal indices + #jac_part_indxn[jpi_indx::] += len(ni) + # push up the indices for the particle row indices + #jac_part_hmf_indx[H2Oi*2+(((num_comp-1)*2)*isb)::] += len(ni) + + # new indices after diagonal + #ni = np.arange(jac_part_H2O_sti+H2Oi+1, (jac_part_H2O_sti+H2Oi+1)+((num_comp-1)-H2Oi)) + #jac_part_H2O_indx = np.concatenate((jac_part_H2O_indx, ni)) + # push up the indices for the particle diagonal indices + #jac_part_indxn[(jpi_indx+1)::] += len(ni) + # push up the indices for the particle row indices + #jac_part_hmf_indx[H2Oi*2+(((num_comp-1)*2)*isb)::] += len(ni) + + # push up the wall-on-gas and gas-on-wall elements of the gas-wall partitioning indices + #jac_wall_indxn[num_comp*2::] += (num_comp-1) + + # ----------------------------------------------------- + # increment rowvals and colptrs in response to new sparse Jacobian points + #rowvals_pre = rowvalsn[0:colptrsn[num_comp+(num_comp*isb)+H2Oi]] + #rowvals_pro = rowvalsn[colptrsn[num_comp+(num_comp*isb)+H2Oi+1]::] + # note that with the two segments of the original rowvals above (rowvals_pre & rowvals_pro) + # the diagonal is omitted so need to account for this in the new rowals + #rowvals_new = np.concatenate((np.arange(0, num_comp), np.arange(num_comp*(isb+1), num_comp*(isb+2)))) + #rowvalsn = np.concatenate((rowvals_pre, rowvals_new, rowvals_pro)) + #colptrsn[(num_comp+(num_comp*isb)+H2Oi+1)::] += (num_comp-1)*2 + + #jac_mod_len += (num_comp-1)*2 # count on the new number of elements in sparse Jacobian + + return(rowvalsn, colptrsn, jac_part_indxn, jac_mod_len, jac_part_hmf_indx, rw_indx, jac_wall_indxn, jac_part_H2O_indx) \ No newline at end of file diff --git a/PyCHAM/lamp_photo.py b/PyCHAM/lamp_photo.py index b15cf4ac..942ee49e 100755 --- a/PyCHAM/lamp_photo.py +++ b/PyCHAM/lamp_photo.py @@ -1,25 +1,24 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''module for calculating photolysis rates''' # photolysis rates calculated for specified absorption cross-section # and quantum yield files using actinic flux file''' @@ -34,81 +33,53 @@ def lamp_photo(J, TEMP, self): # self - reference to program # -------------------------------------------------------------- - # if using actinic fluxes from file - if (self.af_path != 'nat_act_flux'): - # open wavelengths (nm) we have total actinic flux - # for (photon/cm2/nm/s) + if (self.af_path != 'nat_act_flux'): # if using actinic fluxes from file + # open wavelengths (nm) we have total actinic flux for (photon/cm2/nm/s) # from chamber f = open(self.af_path, 'r') wl_chm = np.empty(0) # wavelengths (nm) act_chm = np.empty(0) # actinic flux for line in f: # loop through line - + try: # omit any headers wl = float((line.strip()).split(',')[0]) - act = float((line.strip()).split( - ',')[1]) - wl_chm = np.append(wl_chm, - (np.array(wl)).reshape(1), axis=0) - act_chm = np.append(act_chm, - (np.array(act)).reshape(1), axis=0) + act = float((line.strip()).split(',')[1]) + wl_chm = np.append(wl_chm, (np.array(wl)).reshape(1), axis=0) + act_chm = np.append(act_chm, (np.array(act)).reshape(1), axis=0) except: continue f.close() # close file - - # ensure that wavelengths and actinic flux have a - # resolution of 1 nm wavelength - # to ensure correct integration of photolysis rate - # over full spectrum + + # ensure that wavelengths and actinic flux have a resolution of 1 nm wavelength + # to ensure correct integration of photolysis rate over full spectrum wl_chm_ref = np.arange(np.min(wl_chm), np.max(wl_chm)+1) - # unit-resolution wavelength actinic flux - # (photon/cm2/nm/s) + # unit-resolution wavelength actinic flux (photon/cm2/nm/s) act_chm = np.interp(wl_chm_ref, wl_chm, act_chm) # unit-resolution wavelength wavelength (nm) wl_chm = wl_chm_ref # apply any wavelength-dependent transmission factor - # if wavelength-dependent transmission factor supplied - if (self.tf_range == 1): + if (self.tf_range == 1): # if wavelength-dependent transmission factor supplied for wl_cond in self.tf: - # index where underscore separates - # wavelength from transmission factor + # index where underscore separates wavelength from transmission factor us_indx = wl_cond.index('_') - # dissociate the wavelength from the - # transmission factor + # dissociate the wavelength from the transmission factor wln = float(wl_cond[0:us_indx]) tfn = float(wl_cond[us_indx+1::]) - # if there's an old range - if ('wlo' in locals()): - # the greater than index - gt_indx = wl_chm > wln - # the lesser than index - lt_indx = wl_chm <= wlo - act_chm[gt_indx* - lt_indx] = act_chm[gt_indx* - lt_indx]*tfn - + if 'wlo' in locals(): # if there's an old range + gt_indx = wl_chm > wln # the greater than index + lt_indx = wl_chm <= wlo # the lesser than index + act_chm[gt_indx*lt_indx] = act_chm[gt_indx*lt_indx]*tfn else: # if first range - act_chm[wl_chm > - wln] = act_chm[wl_chm>wln]*tfn + act_chm[wl_chm > wln] = act_chm[wl_chm>wln]*tfn # remember old range wlo = wln - # apply constant transmission factor - if (self.tf_range == 0): - if (self.tf[sum(self.tft<=self.sumt)-1] < 1.): - - self.tfn = self.tf[sum(self.tft <= - self.sumt)-1] - - act_chm[:] = act_chm[:]*self.tfn - - # if using a sinusoidal diurnal variation in actinic - # flux + # if using a sinusoidal diurnal variation in actinic flux if (self.light_stat_now == 2): # fraction through day ftd = self.sumt/(24.*3600.) @@ -118,14 +89,12 @@ def lamp_photo(J, TEMP, self): dist -= np.pi/2. # find the sinusoidal function act_fact = np.sin(dist) - # adjust so that peak has value 1, minimum has - # value 0 + # adjust so that peak has value 1, minimum has value 0 act_fact = (act_fact+1.)/2. # apply factor to actinic flux act_chm = act_chm*act_fact - # if using modelled solar actinic flux - if (self.af_path == 'nat_act_flux'): + if (self.af_path == 'nat_act_flux'): # if using modelled solar actinic flux import nat_act_flux import zenith @@ -135,24 +104,18 @@ def lamp_photo(J, TEMP, self): naff = 4 # flag for calling module - # cosine of the solar zenith angle (radians), note - # that solar declination angle - # (self.dec), latitude (in radians) (self.lat_rad) and - # local hour angle (lha) are + # cosine of the solar zenith angle (radians), note that solar declination angle + # (self.dec), latitude (in radians) (self.lat_rad) and local hour angle (lha) are # from zenith.py - self.mu0 = (np.sin(self.dec)*np.sin(self.lat_rad) - + np.cos(self.dec)*np.cos(self.lat_rad)* - np.cos(self.lha)) + self.mu0 = np.sin(self.dec)*np.sin(self.lat_rad)+np.cos(self.dec)*np.cos(self.lat_rad)*np.cos(self.lha) - # get wavelengths (nm) and their associated actinic - # fluxes (photon/cm2/nm/s) + # get wavelengths (nm) and their associated actinic fluxes (photon/cm2/nm/s) - # loop through top-of-the-atmosphere downward actinic - # flux (photon/cm2/nm/s) per wavelength (nm) + # loop through top-of-the-atmosphere downward actinic flux + # (photon/cm2/nm/s) per wavelength (nm) for F0 in F_dep_wl: - [act_chm] = nat_act_flux.nat_act_flux(A, a, - F0, theta, tau, naff, mu0, NL) + [act_chm] = nat_act_flux.nat_act_flux(A, a, F0, theta, tau, naff, mu0, NL) # get UV-C transmission factor now @@ -165,61 +128,45 @@ def lamp_photo(J, TEMP, self): UVCindx[wl_chm<280.] += 1 UVCindx = UVCindx == 2 act_chm[UVCindx] = act_chm[UVCindx]*tf_UVCn - + # -------------------------------------------------------------- - # in the below sections photolysis rates are calculated using - # either the - # user-supplied file of absorption cross-sections and quantum - # yields + # in the below sections photolysis rates are calculated using either the + # user-supplied file of absorption cross-sections and quantum yields # or using those files recommended by MCM # (http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis.htt) cwd = os.getcwd() # address of current working directory - # determine whether to use MCM-recommended - # wavelength-dependent absorption - # cross-sections (cm2/molecule) and quantum yields (fraction) - # or other - # using user-supplied estimates - if (self.photo_path[-26::] != '/PyCHAM/photofiles/MCMv3.2'): + # determine whether to use MCM-recommended wavelength-dependent absorption + # cross-sections (cm2/molecule) and quantum yields (fraction) or other + if self.photo_path != str(cwd+'/PyCHAM/photofiles/MCMv3.2'): # using user-supplied estimates # open file to read f = open(self.photo_path, 'r') - # keep count on photolysis reactions, note Fortran - # indexing to be consistent with + # keep count on photolysis reactions, note Fortran indexing to be consistent with # MCM photochemical reaction numbers Ji = 1 - - # will contain wavelengths for cross-sections (nm) - wlxs = np.empty(0) - # will contain absorption cross-sections (cm2/molecule) - all_xs = np.empty(0) - # will contain wavelengths for quantum yields (nm) - wlqy = np.empty(0) - # will contain quantum yields (fraction) - all_qy = np.empty(0) - - # flags for when to record absorption cross section - # and quantum yields + + wlxs = np.empty(0) # will contain wavelengths for cross-sections (nm) + all_xs = np.empty(0) # will contain absorption cross-sections (cm2/molecule) + wlqy = np.empty(0) # will contain wavelengths for quantum yields (nm) + all_qy = np.empty(0) # will contain quantum yields (fraction) + + # flags for when to record absorption cross section and quantum yields xs_rec = 0 qy_rec = 0 - # loop through lines of file containing absorption - # cross-sections and quantum yields + # loop through lines of file containing absorption cross-sections + # and quantum yields for line in f: - # know when end reached - see below this - # section for the arranging - # of absorption cross-sections and quantum - # yields - if (line.strip() == str('J_'+str(Ji+1) + '_axs') - or line.strip() == str('J_'+str(Ji+1) + '_qy') - or line.strip() =='J_end'): + # know when end reached - see below this section for the arranging + # of absorption cross-sections and quantum yields + if line.strip() == str('J_'+str(Ji+1) + '_axs') or line.strip() == str('J_'+str(Ji+1) + '_qy') or line.strip() =='J_end': - # absorption cross section (cm2/molecule) - # interpolation to wavelengths + # absorption cross section (cm2/molecule) interpolation to wavelengths # given in actinic flux file all_xs = np.interp(wl_chm, wlxs, all_xs) # quantum yield (fraction) interpolation to wavelengths @@ -263,51 +210,36 @@ def lamp_photo(J, TEMP, self): if qy_rec == 1: # when looking for quantum yields wl = float(line.split(',')[0]) # get the wavelength part - # get the quantum yield at this wavelength - qy = float(line.split(',')[1]) + qy = float(line.split(',')[1]) # get the quantum yield at this wavelength wlqy = np.append(wlqy, (np.array(wl)).reshape(1), axis=0) all_qy = np.append(all_qy, (np.array(xs)).reshape(1), axis=0) + + + f.close() # close file # Using MCM recommended component absorption cross-sections - # and quantum yields - # (http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis.htt) + # and quantum yields (http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis.htt) # in combination with the actinic flux found above - else: + if (self.photo_path == str(cwd+'/PyCHAM/photofiles/MCMv3.2')): - # ------------------------------------------------------ + # -------------------------------------------------------------- # J<1> and J<2> for O3 (ozone) photolysis # cross-section file - f = open(str(self.photo_path + - '/O3/o3_molina86_cs.txt'), 'r') - # will contain wavelengths for cross-sections (nm) - wlO3xs = np.empty(0) - # will contain absorption cross-sections (cm2/molecule) - xsO3 = np.empty(0) + f = open(str(self.photo_path+'/O3/o3_molina86_cs.txt'), 'r') + wlO3xs = np.empty(0) # will contain wavelengths for cross-sections (nm) + xsO3 = np.empty(0) # will contain absorption cross-sections (cm2/molecule) for line in f: # loop through line try: # omit headers float(line.split(' ')[0]) wl = float(line.split(' ')[0]) - - # for absorption cross-sections of - # wavelength 290 nm and above, following - # the Table 3 of - # doi.org/10.1029/JD091iD13p14501, valid - # values of B are given, however, below - # 290 nm, values are taken from Table 1 - # of the same publication - - xs = (float(line.split(' ')[1])* - np.exp(float(line.split(' ')[2])/ - TEMP)) - wlO3xs = np.append(wlO3xs, - (np.array(wl)).reshape(1), axis=0) - xsO3 = np.append(xsO3, - (np.array(xs)).reshape(1), axis=0) + xs = float(line.split(' ')[1])*np.exp(float(line.split(' ')[2])/TEMP) + wlO3xs = np.append(wlO3xs, (np.array(wl)).reshape(1), axis=0) + xsO3 = np.append(xsO3, (np.array(xs)).reshape(1), axis=0) except: continue @@ -316,12 +248,9 @@ def lamp_photo(J, TEMP, self): xsO3 = np.interp(wl_chm, wlO3xs, xsO3) # same for J<1> quantum yield O3=O(1D) - f = open(str(self.photo_path+'/O3/' - 'o3_o1d_matsumi02_qy_298.txt'), 'r') - # will contain wavelengths for qy (nm) - wlO3qy = np.empty(0) - # will contain qy (dimensionless fraction (0-1)) - qyO3 = np.empty(0) + f = open(str(self.photo_path+'/O3/o3_o1d_matsumi02_qy_298.txt'), 'r') + wlO3qy = np.empty(0) # will contain wavelengths for qy (nm) + qyO3 = np.empty(0) # will contain qy (dimensionless fraction (0-1)) for line in f: # loop through line @@ -329,10 +258,8 @@ def lamp_photo(J, TEMP, self): float(line.split(' ')[0]) wl = float(line.split(' ')[0]) qy = float(line.split(' ')[1]) - wlO3qy = np.append(wlO3qy, - (np.array(wl)).reshape(1), axis=0) - qyO3 = np.append(qyO3, - (np.array(qy)).reshape(1), axis=0) + wlO3qy = np.append(wlO3qy, (np.array(wl)).reshape(1), axis=0) + qyO3 = np.append(qyO3, (np.array(qy)).reshape(1), axis=0) except: continue @@ -342,12 +269,9 @@ def lamp_photo(J, TEMP, self): # same for J<2> quantum yield O3=O - f = open(str(self.photo_path+ - '/O3/o3_o3p_matsumi02_qy_298.txt'), 'r') - # will contain wavelengths for qy (nm) - wlO3Pqy = np.empty(0) - # will contain qy (dimensionless fraction (0-1)) - qyO3P = np.empty(0) + f = open(str(self.photo_path+'/O3/o3_o3p_matsumi02_qy_298.txt'), 'r') + wlO3Pqy = np.empty(0) # will contain wavelengths for qy (nm) + qyO3P = np.empty(0) # will contain qy (dimensionless fraction (0-1)) for line in f: # loop through line @@ -355,10 +279,8 @@ def lamp_photo(J, TEMP, self): float(line.split(' ')[0]) wl = float(line.split(' ')[0]) qy = float(line.split(' ')[1]) - wlO3Pqy = np.append(wlO3Pqy, - (np.array(wl)).reshape(1), axis=0) - qyO3P = np.append(qyO3P, - (np.array(qy)).reshape(1), axis=0) + wlO3Pqy = np.append(wlO3Pqy, (np.array(wl)).reshape(1), axis=0) + qyO3P = np.append(qyO3P, (np.array(qy)).reshape(1), axis=0) except: continue @@ -369,9 +291,10 @@ def lamp_photo(J, TEMP, self): # photolysis rate for J<1> and J<2> (/s) J[1] = sum(xsO3*qyO3*act_chm) - J[2] = sum(xsO3*qyO3P*act_chm) + J[2] = sum(xsO3*qyO3P*act_chm) + indx = wl_chm<264. - # ------------------------------------------------------ + # -------------------------------------------------------------- # J<3> for H2O2 (hydrogen peroxide) photolysis: H2O2 = OH + OH # cross-section file f = open(str(self.photo_path+'/H2O2/h2o2_iupac2003_cs_298.txt'), 'r') @@ -527,8 +450,7 @@ def lamp_photo(J, TEMP, self): float(line.split(' ')[0]) wl = float(line.split(' ')[0]) xs = float(line.split(' ')[1]) - wlHONOxs = np.append(wlHONOxs, - (np.array(wl)).reshape(1), axis=0) + wlHONOxs = np.append(wlHONOxs, (np.array(wl)).reshape(1), axis=0) xsHONO = np.append(xsHONO, (np.array(xs)).reshape(1), axis=0) except: @@ -538,8 +460,7 @@ def lamp_photo(J, TEMP, self): xsHONO = np.interp(wl_chm, wlHONOxs, xsHONO) # J<7> quantum yield: HONO = OH + NO - # assume quantum yield of 1.0 for J<7> following - # recommendation of MCM website on + # assume quantum yield of 1.0 for J<7> following recommendation of MCM website on # 4/12/2019 # photolysis rate for J<7> @@ -557,8 +478,8 @@ def lamp_photo(J, TEMP, self): try: # omit headers float(line.split(' ')[0]) wl = float(line.split(' ')[0]) - xsA = float(line.split(' ')[1])*1.e-20 - xsB = float(line.split(' ')[2])*1.e-3 + xsA = float(line.split(' ')[1])*1.0e-20 + xsB = float(line.split(' ')[2]) xss = xsA*np.exp(xsB*(TEMP-298.0)) wl_xs = np.append(wl_xs, (np.array(wl)).reshape(1), axis=0) xs = np.append(xs, (np.array(xss)).reshape(1), axis=0) @@ -566,7 +487,6 @@ def lamp_photo(J, TEMP, self): except: continue f.close() # close file - # absorption cross section (cm2/molecule) interpolation xs = np.interp(wl_chm, wl_xs, xs) @@ -575,6 +495,7 @@ def lamp_photo(J, TEMP, self): # photolysis rate J[8] = sum(xs*1.0*act_chm) + # -------------------------------------------------------------- # J<11> for HCHO (formaldehyde) photolysis: HCHO = CO + HO2 + HO2; # cross-section file @@ -1260,12 +1181,9 @@ def lamp_photo(J, TEMP, self): # -------------------------------------------------------------- # J<55> for → t-C4H9O + NO2 - # comparing the link given in the MCM site: - # http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis/ - # t_C4H9ONO2/t_c4h9ono2_Roberts&Fajar89_cs_298.txt + # comparing the link given in the MCM site: http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis/t_C4H9ONO2/t_c4h9ono2_Roberts&Fajar89_cs_298.txt # for tert-butyl nitrate to the download folder of photolysis rates, - # this process does not seem to be included in the download, - # so manual input provided + # this process does not seem to be included in the download, so manual input provided wl = np.array(([270.0, 275.0, 280.0, 285.0, 290.0, 295.0, 300.0, 305.0, 310.0, 315.0, 320.0, 325.0, 330.0])) xs = np.array(([4.3e-20, 4.0e-20, 3.7e-20, 3.1e-20, 2.6e-20, 2.0e-20, 1.5e-20, 1.0e-20, 7.0e-21, 4.5e-21, 2.7e-21, 1.50e-21, 8.60e-22])) @@ -1300,8 +1218,7 @@ def lamp_photo(J, TEMP, self): # absorption cross section (cm2/molecule) interpolation xs = np.interp(wl_chm, wl, xs) - # quantum yield uses value given in MCM website - # table (http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis.htt) + # quantum yield uses value given in MCM website table (http://mcm.leeds.ac.uk/MCMv3.3.1/parameters/photolysis.htt) # (true on 4/12/2019) qy=0.9 diff --git a/PyCHAM/middle.py b/PyCHAM/middle.py index c83e4678..a8339db1 100755 --- a/PyCHAM/middle.py +++ b/PyCHAM/middle.py @@ -1,25 +1,24 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''calls modules to setup simulation''' # the modules necessary to setup a simulation are called here @@ -34,54 +33,48 @@ import save import os import ode_updater -import ode_updater_su import tot_in # preparing record of gas-phase influxes def middle(self): # define function - # inputs: ----------------------------------------------------- + # inputs: ------------------------------------------------------- # self - reference to program - # ------------------------------------------------------------- + # --------------------------------------------------------------- st_time = time.time() # get required inputs - [y0, Pnow, - siz_str, num_sb, - lowsize, uppsize, std, - Compt, injectt, Ct, seed_mw, - core_diss, seed_dens, + [sav_nam, comp0, y0, Pnow, + siz_str, num_sb, pmode, pconc, pconct, + lowsize, uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, seed_mw, + core_diss, seed_dens, seedx, dens_comp, dens, vol_comp, - volP, act_comp, act_user, accom_comp, - accom_coeff_user, uman_up, - int_tol, new_partr, coag_on, - inflectDp, pwl_xpre, pwl_xpro, inflectk, ChamR, - Rader, p_char, - e_field, ser_H2O, wat_hist, drh_str, - erh_str, z_prt_coeff, + volP, act_comp, act_user, accom_comp, accom_coeff_user, uman_up, + int_tol, new_partr, nucv1, nucv2, nucv3, nuc_comp, nuc_ad, coag_on, + inflectDp, pwl_xpre, pwl_xpro, inflectk, ChamR, Rader, p_char, + e_field, partit_cutoff, ser_H2O, wat_hist, drh_str, + erh_str, pcont, z_prt_coeff, chamSA, chamV] = ui.share(self) - # if not skipping parsing of chemical scheme - if (self.pars_skip == 0 or self.pars_skip == 2): - # parse the chemical scheme equation file to convert - # equations into usable code - [rowvals, colptrs, comp_num, - Jlen, erf, err_mess, - self] = eqn_pars.extr_mech(int_tol, - (num_sb+self.wall_on), - drh_str, erh_str, self) - - - # if skipping parsing of chemical scheme - if (self.pars_skip == 1): - [rowvals, colptrs, comp_num, Jlen, - erf, err_mess] = eqn_pars_skipper.eqn_pars_skipper(self) + if (self.pars_skip == 0): # if not skipping parsing of chemical scheme + # parse the chemical scheme equation file to convert equations + # into usable code + [rowvals, colptrs, jac_wall_indx, + jac_part_indx, jac_extr_indx, comp_num, rel_SMILES, + Pybel_objects, Jlen, comp_xmlname, comp_smil, erf, err_mess, + self] = eqn_pars.extr_mech(int_tol, (num_sb+self.wall_on), drh_str, erh_str, sav_nam, + pcont, self) - # if needed, then run operations to produce variable checker - # plot from the simulate tab + if (self.pars_skip == 1): # if skipping parsing of chemical scheme + [rowvals, colptrs, jac_wall_indx, + jac_part_indx, jac_extr_indx, comp_num, rel_SMILES, + Pybel_objects, Jlen, comp_xmlname, comp_smil, erf, + err_mess] = eqn_pars_skipper.eqn_pars_skipper(self) + # if needed, then run operations to produce variable checker plot + # from the simulate tab if (self.testf == 4): import var_checker - [err_mess, erf] = var_checker.var_checker(Jlen, - err_mess, erf, self) - + [err_mess, erf] = var_checker.var_checker(Jlen, err_mess, erf, self) + # if error raised, then tell GUI to display and to stop program if (erf == 1): yield err_mess @@ -89,26 +82,22 @@ def middle(self): # define function # set initial concentrations (# molecules/cm3) [y, H2Oi, y_mw, num_comp, Cfactor, indx_plot, corei, inj_indx, core_diss, Psat_water, - nuci, nrec_steps, erf, err_mess, NOi, HO2i, NO3i, y0, - self] = init_conc.init_conc(comp_num, - y0, Pnow, 0, self.eqn_num[0], Compt, - seed_mw, core_diss, self) - - # if error raised, then tell GUI to display it and to stop - # programme + nuci, nrec_steps, erf, err_mess, NOi, HO2i, NO3i, self, + rel_SMILES] = init_conc.init_conc(comp_num, + comp0, y0, Pnow, Pybel_objects, 0, pconc, self.eqn_num[0], Compt, seed_name, + seed_mw, core_diss, nuc_comp, comp_xmlname, comp_smil, rel_SMILES, self) + # if error raised, then tell GUI to display it and to stop programme if (erf == 1): yield err_mess - + tempt_cnt = 0 # count on chamber temperatures - # if not skipping component properties - if (self.pars_skip == 0 or self.pars_skip == 2): + if (self.pars_skip == 0): # if not skipping component properties # get component properties - [self, err_mess, erf] = prop_calc.prop_calc(H2Oi, - num_comp, Psat_water, vol_comp, volP, 0, - corei, - uman_up, seed_dens, 0, nuci, dens_comp, dens, - y_mw, tempt_cnt, self) + [self, err_mess, erf] = prop_calc.prop_calc(rel_SMILES, Pybel_objects, + H2Oi, num_comp, Psat_water, vol_comp, volP, 0, corei, pconc, + uman_up, seed_dens, 0, nuci, nuc_comp, dens_comp, dens, + seed_name, y_mw, tempt_cnt, self) # if error raised, then tell GUI to display and stop program if (erf == 1): @@ -116,71 +105,47 @@ def middle(self): # define function # prepare for the calculation of partitioning variables [mfp, accom_coeff, therm_sp, surfT, act_coeff, - R_gas, NA, diff_vol, Dstar_org, err_mess, - self] = partit_var_prep.prep(y_mw, + R_gas, NA, diff_vol, Dstar_org, err_mess, self] = partit_var_prep.prep(y_mw, self.TEMP[0], num_comp, act_comp, act_user, accom_comp, accom_coeff_user, num_sb+self.wall_on, num_sb, Pnow, - self) - - # if error raised or in testing mode then stop - if (err_mess != ''): + Pybel_objects, comp_smil, self) + + if (err_mess != ''): # if error raised or in testing mode then stop yield err_mess # prepare particle phase - [y, N_perbin, x, Varr, Vbou, rad0, Vol0, rbou, MV, num_sb, - rbou00, ub_rad_amp, np_sum] = pp_intro.pp_intro(y, num_comp, - self.TEMP[0], H2Oi, mfp, accom_coeff, y_mw, surfT, siz_str, - num_sb, lowsize, uppsize, 0, std, - therm_sp, core_diss, act_coeff, Pnow, - seed_mw, R_gas, self) + [y, N_perbin, x, Varr, Vbou, rad0, Vol0, rbou, MV, num_sb, nuc_comp, + rbou00, ub_rad_amp, np_sum] = pp_intro.pp_intro(y, num_comp, Pybel_objects, self.TEMP[0], + H2Oi, mfp, accom_coeff, y_mw, surfT, siz_str, num_sb, lowsize, + uppsize, pmode, pconc, pconct, nuc_comp, 0, std, mean_rad, + therm_sp, core_diss, space_mode, seedx, + act_coeff, partit_cutoff, Pnow, + pcont, seed_mw, R_gas, self) # estimate total inputs of emitted components (ug/m3) - [tot_in_res, Compti, tot_in_res_indx] = tot_in.tot_in(y0, - Cfactor, y_mw, Compt, self) + [tot_in_res, Compti, tot_in_res_indx] = tot_in.tot_in(y0, Cfactor, comp0, y_mw, Compt, self) - # in case user has specified to spin-up simulation - if (self.spin_up > 0): - - # spin-up problem - [y, N_perbin, x, Varr, rbou, - Vbou] = ode_updater_su.ode_updater_su(y, H2Oi, - Pnow, Jlen, nrec_steps, - siz_str, num_sb, num_comp, - core_diss, mfp, therm_sp, - accom_coeff, y_mw, surfT, R_gas, NA, - x, Varr, act_coeff, Cfactor, rowvals, colptrs, Vbou, - N_perbin, Vol0, rad0, np_sum, new_partr, - nuci, coag_on, inflectDp, pwl_xpre, - pwl_xpro, inflectk, ChamR, Rader, p_char, e_field, - injectt, inj_indx, Ct, - lowsize, uppsize, std, rbou, MV, - diff_vol, Dstar_org, corei, ser_H2O, - rbou00, ub_rad_amp, indx_plot, - wat_hist, NOi, - HO2i, NO3i, z_prt_coeff, tot_in_res, - Compti, tot_in_res_indx, chamSA, chamV, tempt_cnt, self, - vol_comp, volP) - - # solve problem for prog in ode_updater.ode_updater(y, H2Oi, Pnow, Jlen, nrec_steps, - siz_str, num_sb, num_comp, + siz_str, num_sb, num_comp, seed_name, seedx, core_diss, mfp, therm_sp, accom_coeff, y_mw, surfT, R_gas, NA, - x, Varr, act_coeff, Cfactor, rowvals, colptrs, Vbou, - N_perbin, Vol0, rad0, np_sum, new_partr, - nuci, coag_on, inflectDp, pwl_xpre, + x, Varr, act_coeff, Cfactor, rowvals, + colptrs, jac_wall_indx, jac_part_indx, jac_extr_indx, Vbou, + N_perbin, Vol0, rad0, np_sum, new_partr, nucv1, nucv2, + nucv3, nuci, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, ChamR, Rader, p_char, e_field, - injectt, inj_indx, Ct, - lowsize, uppsize, std, rbou, MV, - diff_vol, Dstar_org, corei, ser_H2O, - rbou00, ub_rad_amp, indx_plot, - wat_hist, NOi, + injectt, inj_indx, Ct, pmode, pconc, pconct, mean_rad, lowsize, + uppsize, std, rbou, MV, + partit_cutoff, diff_vol, Dstar_org, corei, ser_H2O, + sav_nam, space_mode, + rbou00, ub_rad_amp, indx_plot, comp0, rel_SMILES, + wat_hist, Pybel_objects, pcont, NOi, HO2i, NO3i, z_prt_coeff, tot_in_res, - Compti, tot_in_res_indx, chamSA, chamV, tempt_cnt, self, - vol_comp, volP): + Compti, tot_in_res_indx, chamSA, chamV, tempt_cnt, self, vol_comp, volP): yield prog # update progress bar + return() diff --git a/PyCHAM/mod_var_read.py b/PyCHAM/mod_var_read.py index 22c87298..686d74a1 100755 --- a/PyCHAM/mod_var_read.py +++ b/PyCHAM/mod_var_read.py @@ -1,27 +1,25 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## -'''module to read and store (via pickle file and self parameter) model -variables from file''' +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## +'''module to read and store (via pickle file and self parameter) model variables from file''' import pickle import numpy as np @@ -35,380 +33,185 @@ def mod_var_read(self): def read(self): - err_mess = '' # initial (blank) error message - # prepare by opening existing model variables, ready for modification - input_by_sim = str(self.PyCHAM_path + '/PyCHAM/pickle.pkl') + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') with open(input_by_sim, 'rb') as pk: - [y0_gas, Press, - siz_stru, num_sb, - lowsize, uppsize, - std, Compt, injectt, Ct, - seed_mw, seed_diss, seed_dens, - dens_comp, dens, vol_comp, volP, act_comp, - act_user, accom_comp, accom_val, uman_up, - int_tol, new_partr, coag_on, - inflectDp, pwl_xpre, pwl_xpro, - inflectk, chamSA, Rader, p_char, e_field, - ser_H2O, - wat_hist, drh_str, erh_str, z_prt_coeff, + [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, + seed_mw, seed_diss, seed_dens, seedx, + dens_comp, dens, vol_comp, volP, act_comp, act_user, + accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, + nucv2, nucv3, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, + inflectk, chamSA, Rader, p_char, e_field, partit_cutoff, ser_H2O, + wat_hist, drh_str, erh_str, pcont, z_prt_coeff, chamV] = pickle.load(pk) pk.close() - # if not using defaults - if (self.inname != 'Default' and - self.inname != 'Not found'): - # open model variables file - inputs = open(self.inname, mode= 'r' ) - try: # in case reading in model variables fine - # read file and store everything into - # a list - in_list = inputs.readlines() - inputs.close() # close file - - # in case problem with reading in model - # variables - except: - while True: - line = file.readline() - if not line: - err_mess = str('''Error: - could not interpret the - following line in the - model variables file: - ''' + str(line)) - # remove old progress - # message - self.l81b.setText('') - self.l81b.setText( - err_mess) - # change border - # accordingly - if (self.bd_st == 1): - self.l80.\ - setStyleSheet( - 0., - '''2px dashed - red''', 0., - 0.) - if (self.bd_st >= 2): - self.l80.\ - setStyleSheet( - 0., '''2px - solid red''', - 0., 0.) - - # prepare for change to - # border status - self.bd_st += 2 - # change border status - if (self.bd_st == 3): - self.bd_st = 2 - if (self.bd_st >= 4): - self.bd_st = 1 - return() + if (self.inname != 'Default' and self.inname != 'Not found' and type(self.param_const) != dict): # if not using defaults + inputs = open(self.inname, mode= 'r' ) # open model variables file + in_list = inputs.readlines() # read file and store everything into a list + inputs.close() # close file else: # if using defaults in_list = [] - # if parameters automatically supplied via the - # automated_setup_and_call module - if (type(self.param_const) == dict and - self.inname == 'Not found'): + # if parameters automatically supplied via the automated_setup_and_call module + if type(self.param_const) == dict: in_list = [] # prepare list - # loop through supplied parameters - for key, value in self.param_const.items(): - # if no editing needed, then just append - in_list.append(str(str(key) + ' = ' + - str(value))) + for key, value in self.param_const.items(): # loop through supplied parameters + in_list.append(str(str(key) + ' = ' + str(value))) - # change border/error message status to ready for change - self.bd_st = 3 - # default value for number of modes represented by - # particle number concentration - self.pmode_cnt = 0 - - # loop through supplied model variables to interpret - for i in range(len(in_list)): + err_mess = '' # initial (blank) error message + self.bd_st = 3 # change border/error message status to ready for change + # default value for number of modes represented by particle number concentration + pmode_cnt = 1 + + for i in range(len(in_list)): # loop through supplied model variables to interpret - # ---------------------------- + # ---------------------------------------------------- # if commented out continue to next line if (in_list[i][0] == '#'): continue try: - # split values from keys - key, value = in_list[i].split('=') - + key, value = in_list[i].split('=') # split values from keys except: - err_mess = '''Did not see an \'=\' symbol in a line in the model variables file, please check model variables file and ensure that any lines supposed to be comments begin with #, and see README for guidance''' + err_mess = 'Did not see an \'=\' symbol in a line in the model variables file, please check model variables file and ensure that any lines supposed to be comments begin with #, and see README for guidance' continue # model variable name - a string with bounding white space removed key = key.strip() - # ---------------------------------- - # name of folder to save results in - if (key == 'res_file_name' and (value.strip())): - self.sav_nam = str(value.strip()) - - # formatting for chemical scheme - if (key == 'chem_scheme_markers' and (value.strip())): - self.chem_sch_mrk = [str(i).strip() for i - in (value.split(','))] - - # path to chemical scheme - if (key == 'chem_sch_name' and (value.strip())): - self.sch_name = str(value.strip()) - - if (key == 'xml_name' and (value.strip())): # path to xml file - self.xml_name = str(value.strip()) + # ---------------------------------------------------- + if key == 'res_file_name' and (value.strip()): # name of folder to save results in + sav_nam = str(value.strip()) + + if key == 'chem_scheme_markers' and (value.strip()): # formatting for chemical scheme + self.chem_sch_mrk = [str(i).strip() for i in (value.split(','))] - # time step (s) for updating ODE initial - # conditions - if (key == 'update_step' and (value.strip())): + if key == 'update_step' and (value.strip()): # time step (s) for updating ODE initial conditions self.update_stp = float(value.strip()) - if (key == 'total_model_time' and - (value.strip())): - try: - self.tot_time = float( - value.strip()) - except: - err_mess = str('Could not \ - convert \ - string to float for \ - total_model_time model \ - variable, \ - please check the model \ - variables file and see README \ - for guidance') - - # whether or not to skip parsing of the - # chemical scheme - if (key == 'pars_skip' and (value.strip())): + if key == 'total_model_time' and (value.strip()): try: - # in case a numerical flag - self.pars_skip = int(value.strip()) - # if 1, then check that local - # variables are stored, ready for use - if (self.pars_skip == 1): - try: - self.Psat = self.Psat_rec0 - except: - self.pars_skip = 0 + self.tot_time = float(value.strip()) except: - # in case a path to saved variables - self.pars_skip_path = str(value.strip()) - self.pars_skip = 2 + err_mess = 'Could not convert string to float for total_model_time model variable, please check model variables file and see README for guidance' - if (key == 'spin_up' and (value.strip())): - - try: - self.spin_up = int(value.strip()) - except: - err_mess = 'Could not convert string to integer for spin_up variable, please check model variables file and see README for guidance' + if key == 'pars_skip' and (value.strip()): # whether or not to skip parsing of the chemical scheme + self.pars_skip = int(value.strip()) - # names of components present at - # experiment start - if (key == 'Comp0' and (value.strip())): - self.comp0 = [str(i).strip() for i in - (value.split(','))] + if key == 'Comp0' and (value.strip()): # names of components present at experiment start + comp0 = [str(i).strip() for i in (value.split(','))] - # initial concentrations of components present - # at experiment start (ppb) - if (key == 'C0' and (value.strip())): - - # treat as path to file - if '/' in value or '\\' in value: - self.path_to_C0 = \ - str(value.strip()) - [y0_gas, self] = C0_open(self) - err_mess = self.err_mess - if err_mess[0:5] == 'Error': - break - else: - - try: - y0_gas = [float(i) for i - in (value.split(','))] - except: - - err_mess = '''Error - - could not read in the - C0 model variable, please check the model - variables file and see README for guidance''' + if key == 'C0' and (value.strip()): # initial concentrations of components present at experiment start (ppb) + try: + y0 = [float(i) for i in (value.split(','))] + except: + err_mess = 'Could not read in the C0 model variable, please check the model variables file and see README for guidance' - # chamber temperature (K) - if (key == 'temperature' and (value.strip())): + if key == 'temperature' and (value.strip()): # chamber temperature (K) self.TEMP = [float(i) for i in ((value.strip()).split(','))] - # times (s) that temperature values correspond to - if (key == 'tempt' and (value.strip())): + + if key == 'tempt' and (value.strip()): # times (s) that temperature values correspond to self.tempt = [float(i) for i in ((value.strip()).split(','))] - # relative humidity in chamber (0-1) - if (key == 'rh' and (value.strip())): - self.RH = np.array(([float(i) for i in - ((value.strip()).split(','))])) + if key == 'rh' and (value.strip()): # relative humidity in chamber (0-1) + self.RH = np.array(([float(i) for i in ((value.strip()).split(','))])) - # times through simulation (s) at which - # relative humidity reached - if (key == 'rht' and (value.strip())): - self.RHt = np.array(([float(i) for i - in ((value.strip()).split(','))])) - - # pressure inside chamber - if (key == 'p_init' and (value.strip())): + if key == 'rht' and (value.strip()): # times through simulation (s) at which relative humidity reached + self.RHt = np.array(([float(i) for i in ((value.strip()).split(','))])) + + if key == 'p_init' and (value.strip()): # pressure inside chamber Press = float(value.strip()) - # time of day at experiment start (s) - if key == 'daytime_start' and (value.strip()): + if key == 'daytime_start' and (value.strip()): # time of day at experiment start (s) self.daytime = float(value.strip()) - # marker for whether or not to consider wall - if key == 'wall_on' and (value.strip()): - if value.strip()[-1] == '.': - wall_on_value = value.strip()[0:-1] - else: - wall_on_value = value.strip() - if (int(wall_on_value) == 0): # in case wall to be turned off - self.wall_on = int(wall_on_value) - if (int(wall_on_value) == 1): # in case wall to be turned on - # turn on wall if it has been turned off prior - if (self.wall_on < 1): - self.wall_on = int(wall_on_value) - # in case the number of wall bins is already - # registered, then we don't need to + if key == 'wall_on' and (value.strip()): # marker for whether or not to consider wall + if (int(value.strip()) == 0): # in case wall to be turned off + self.wall_on = int(value.strip()) + if (int(value.strip()) == 1): # in case wall to be turned on + if (self.wall_on < 1): # turn on wall if it has been turned off prior + self.wall_on = int(value.strip()) + # in case the number of wall bins is already registered, then we don't need to # adjust the self.wall_on value else: continue if key == 'number_wall_bins' and (value.strip()): # number of wall bins - # note, that if wall_on already set to zero, then this - # overrides any number_wall_bins setting + # note, that if wall_on already set to zero, then this overrides any number_wall_bins setting if 'self.wall_on' in locals(): if (self.wall_on == 0): continue else: - self.wall_on = int( - value.strip()) + self.wall_on = int(value.strip()) else: - self.wall_on = int( - value.strip()) + self.wall_on = int(value.strip()) - # effective absorbing mass concentration of wall - if (key == 'eff_abs_wall_massC' and - (value.strip())): - self.Cw = np.array([float(i) for i in - ((value.strip()).split(','))]) - - # mass transfer coefficient of vapours with wall - # set to -1 for Huang et al. 2018 - # (Eq. 2 and accompanying text), - # https://doi.org/10.1021/acs.est.7b05575 - if (key == 'mass_trans_coeff' and - (value.strip())): - # check if this is a path to a file - # containing continuous - # influxes, if not treat as a list of - # component names - # treat as path to file containing mass - # transfer coefficients - if '/' in value or '\\' in value: - self.mtc_path = str( - value.strip()) - value = mass_trans_coeff_open( - self) - err_mess = self.err_mess - if err_mess[0:5] == 'Error': - break - + if key == 'eff_abs_wall_massC' and (value.strip()): # effective absorbing mass concentration of wall + self.Cw = np.array([float(i) for i in ((value.strip()).split(','))]) + + if key == 'mass_trans_coeff' and (value.strip()): # mass transfer coefficient of vapours with wall + max_comp = 1 - max_of_all = [] - # prepare to read in string between - # semi-colons - reader = '' - # list of prescribed mass transfer - # coefficients - prescribes = [] - # number of walls mentioned in the - # mass transfer coefficient - num_wall_mtfs = 1 - # count maximum number of components for - # a single wall + max_of_all = [1] + reader = '' # prepare to read in string between semi-colons + prescribes = [] # list of prescribed mass transfer coefficients + num_wall_mtfs = 1 # number of walls mentioned in the mass transfer coefficient + # count maximum number of components for a single wall for i in value.strip(): if i == ';': # new component max_comp += 1 - # remember old component - # and wall and - # mass transfer - # coefficient - prescribes.append( - reader) - # prepare to read in - # string between - # semi-colons - reader = '' + # remember old component and wall and mass transfer coefficient + prescribes.append(reader) + reader = '' # prepare to read in string between semi-colons - if (i == ','): # new wall + if i == ',': # new wall max_of_all.append(max_comp) max_comp = 1 num_wall_mtfs += 1 prescribes.append(reader) - # prepare to read in string between semi-colons - reader = '' + reader = '' # prepare to read in string between semi-colons if (i != ';' and i != ',' and i != ' '): reader = str(reader + i) # ensure final wall is registered prescribes.append(reader) - - # ensure final wall accounted for - max_of_all.append(max_comp) - - # remember the components that are - # prescribed, their wall number - # and mass transfer coefficient - self.wmtc_names = [] - self.wmtc_wn = [] - self.wmtc = [] - # count on number of prescribed mass - # transfer coefficients - pre_cnt = 0 - - # prepare holding array for rate - # coefficient information - self.kw = np.ones((num_wall_mtfs, - max(max_of_all)))*-1.e-6 + + max_of_all.append(max_comp) # ensure final wall accounted for + + # remember the components that are prescribed, their wall number and mass transfer coefficient + self.wmtc_deets = np.empty([len(prescribes), 3], dtype=str) + pre_cnt = 0 # count on number of prescribed mass transfer coefficients + + # prepare holding array for rate coefficient information + self.kw = np.ones((num_wall_mtfs, max(max_of_all)))*-1.e-6 wall_num = 0 # count on walls - # number of entries for each wall - ind_wall_cnt = 1 + ind_wall_cnt = 1 # number of entries for each wall for prei in prescribes: - # if this gives the coefficient - # for a specific component - if prei.count('_') == 2: + if prei.count('_') == 2: # if this gives the coefficient for a specific component # get component name - self.wmtc_names.append(prei[0:prei.index('_')]) - # get wall number (note spreadsheet values start at 1 for first wall (not zero)) - self.wmtc_wn.append(int(prei[prei.index('_')+5:prei.index('_')+5+prei[prei.index('_')+5::].index('_')])-1) + self.wmtc_deets[pre_cnt, 0] = prei[0:prei.index('_')] + # get wall number + self.wmtc_deets[pre_cnt, 1] = prei[prei.index('_'):prei[prei.index('_')::].index('_')] # get mass transfer coefficient - self.wmtc.append(float(prei[prei.index('_')+1 + prei[prei.index('_')+1::].index('_')+1::])) - self.kw[int(self.wmtc_wn[-1]), ind_wall_cnt-1] = -1.e-7 - else: # if just a generic mass transfer coefficient for this wall - self.wmtc_names.append('all_other_components') - self.wmtc.append(float(prei)) - self.kw[wall_num, ind_wall_cnt-1] = -1.e-7 + self.wmtc_deets[pre_cnt, 2] = prei[prei[prei.index('_')::].index('_')::] + else: # if just a generic mass transfer coefficient for this wall + self.kw[wall_num, ind_wall_cnt-1] = prei + pre_cnt += 1 # count on number of prescribed mass transfer coefficients ind_wall_cnt += 1 # number of entries for each wall if pre_cnt == sum(max_of_all[0:wall_num+1]): # if moving up a wall wall_num += 1 ind_wall_cnt = 1 # number of entries for each wall - + if key == 'chamSA' and (value.strip()): # chamber surface area (m2) chamSA = float(value.strip()) @@ -418,105 +221,81 @@ def read(self): if key == 'size_structure' and (value.strip()): # the size structure siz_stru = int(value.strip()) - # number of particle size bins - if (key == 'number_size_bins' and (value.strip())): + if key == 'number_size_bins' and (value.strip()): # number of particle size bins num_sb = int(value.strip()) - self.num_asb = int(value.strip()) - # seed particle number concentrations (# particles/cm3) - if (key == 'pconc' and (value.strip())): + if key == 'pconc' and (value.strip()): # seed particle number concentrations (# particles/cm3) time_cnt = 1 # track number of times sb_cnt = 1 # track number of size bins - self.pmode_cnt = 1 # track number of modes + pmode_cnt = 1 # track number of modes for i in value: if i == ';': # semi-colon represents a time difference time_cnt += 1 # increase time count if (time_cnt == 1 and i == ','): sb_cnt += 1 # increase size bin count - # explicitly stated particle - # concentrations - self.pmode = 1 - self.pmode_cnt = 0 # no modes + pmode = 1 # explicitly stated particle concentrations + pmode_cnt = 0 # no modes if (time_cnt == 1 and i == ':'): - self.pmode_cnt += 1 # mode count - # particle concentrations - # expressed as modes - self.pmode = 0 + pmode_cnt += 1 # mode count + pmode = 0 # particle concentrations expressed as modes # a possible situation where there is just one size bin and # therefore only one concentration given for that size bin - if (sb_cnt == 1 and self.pmode_cnt == 1): - # explicitly stated particle concentrations - self.pmode = 1 + if (sb_cnt == 1 and pmode_cnt == 1): + pmode = 1 # explicitly stated particle concentrations # see below model input loop for final determination of pmode ( - # specifically what happens if more - # than one size bin, but just one mode given) + # specifically what happens if more than one size bin, but just one mode given) # if number concentration per size bin given explicitly - if (self.pmode == 1): - self.pconc = np.zeros((sb_cnt, time_cnt)) + if (pmode == 1): + pconc = np.zeros((sb_cnt, time_cnt)) for i in range(time_cnt): - self.pconc[:, i] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(','))] + pconc[:, i] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(','))] else: # mode quantities provided - self.pconc = np.zeros((self.pmode_cnt, time_cnt)) + pconc = np.zeros((pmode_cnt, time_cnt)) for i in range(time_cnt): - self.pconc[:, i] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(':'))] - - # seed particle input times (s) - if (key == 'pconct' and (value.strip())): + pconc[:, i] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(':'))] + + if key == 'pconct' and (value.strip()): # seed particle input times (s) time_cnt = 1 # track number of times for i in value: if (i == ';'): time_cnt += 1 # increase time count # times in columns - self.pconct = np.zeros((1, time_cnt)) - self.pconct[0, :] = [float(i) - for i in ((value.strip()).split(';'))] - - # whether to repeat particle influxes every 24 hours - if (key == 'pconctf' and (value.strip())): - self.pconctf = float(value.strip()) - - # whether seed particle injection continuous or - # instantaneous - if (key == 'pcont' and (value.strip())): + pconct = np.zeros((1, time_cnt)) + pconct[0, :] = [float(i) for i in ((value.strip()).split(';'))] + + # whether seed particle injection continuous or instantaneous + if key == 'pcont' and (value.strip()): time_cnt = 1 # track number of times for i in value: if (i == ';'): time_cnt += 1 # increase time count # times in columns - self.pcont = np.zeros((1, time_cnt), dtype=int) - self.pcont[0, :] = [int(i) for i in - ((value.strip()).split(';'))] + pcont = np.zeros((1, time_cnt), dtype=int) + pcont[0, :] = [int(i) for i in ((value.strip()).split(';'))] - # lowest size bin bound - if (key == 'lower_part_size' and (value.strip())): + if key == 'lower_part_size' and (value.strip()): # lowest size bin bound lowsize = str(value.strip()) - # if a list, representing manually - # set radius (um) bounds - if ',' in lowsize: + if ',' in lowsize: # if a list, representing manually set radius (um) bounds self.manual_rbounds = [float(i) for i in ((value.strip()).split(','))] lowsize = self.manual_rbounds[0] else: lowsize = float(value.strip()) - # radius of uppermost size bin boundary - if key == 'upper_part_size' and (value.strip()): + if key == 'upper_part_size' and (value.strip()): # radius of uppermost size bin boundary uppsize = float(value.strip()) - - # method of spacing size bin sizes - if (key == 'space_mode' and (value.strip())): - self.space_mode = str(value.strip()) - # seed particle standard deviation of - # number size distribution - if key == 'std' and (value.strip()): + if key == 'space_mode' and (value.strip()): # method of spacing size bin sizes + space_mode = str(value.strip()) + + if key == 'std' and (value.strip()): # seed particle standard deviation of number size distribution time_cnt = 1 # track of number of times mode_cnt =1 # track number of modes for i in value: @@ -530,11 +309,9 @@ def read(self): std = np.zeros((mode_cnt, time_cnt)) for i in range(time_cnt): - std[:, i] = [float(ii.strip()) for ii in - ((value.split(';')[i]).split(':'))] + std[:, i] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(':'))] - # seed particle mean radius (um) - if (key == 'mean_rad' and (value.strip())): + if key == 'mean_rad' and (value.strip()): # seed particle mean radius (um) time_cnt = 1 # track of number of times mode_cnt = 1 # track number of modes for i in value: @@ -545,116 +322,24 @@ def read(self): if (i==':'): mode_cnt += 1 # increase mode count - self.mean_rad = np.zeros((mode_cnt, time_cnt)) + mean_rad = np.zeros((mode_cnt, time_cnt)) for i in range(time_cnt): - self.mean_rad[:, i] = [float(ii.strip()) for ii in - ((value.split(';')[i]).split(':'))] + mean_rad[:, i] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(':'))] - # whether (1) or not (0) to treat gas-particle paritioning as - # equilibrium (i.e. not dynamic) - if (key == 'equi_gtop_partit'and (value.strip())): - self.equi_gtop_partit = int(value.strip()) - - # frequency (s) of storing results - if (key == 'recording_time_step' and - (value.strip())): + if key == 'recording_time_step' and (value.strip()): # frequency (s) of storing results self.save_step = float(value.strip()) - # names of components with constant abundances - if (key == 'const_comp' and (value.strip())): - value = str(value).replace(' ', '') - comp_count = 1 # count number of components - time_count = 1 # track number of times - - # prepare to hold component names - const_comp_list = [] - ic = 0 # keep count on character in value - for i in value: - if i==';': - time_count += 1 # record number of times - self.const_comp = np.concatenate( - (self.const_comp, - self.const_comp[:, 0].reshape(-1, 1)) - , axis=1) - self.const_comp[:, -1] = '' - - try: - const_comp = value[ - ic+1:ic+1+value[ic+1::].index(',')] - # in case change of time sign included - if (';' in const_comp): - const_comp = const_comp[ - 0:const_comp.index(';')] - const_comp = const_comp.replace( - '\n', '') - except: # in case at final component - const_comp = value[ic+1::] - - indx = np.where(self.const_comp[ - :, 0] == const_comp)[0][0] - self.const_comp[indx, -1] = const_comp - - if i==',': - try: - const_comp = value[ - ic+1:ic+1+value[ic+1::].index(',')] - # in case change of time sign included - if (';' in const_comp): - const_comp = const_comp[ - 0:const_comp.index(';')] - except: # in case at final component - const_comp = value[ic+1::] - const_comp = const_comp.replace( - '\n', '') - if (time_count == 1): # if on first time - self.const_comp = np.append( - self.const_comp, - np.zeros((1,1)), axis=0) - self.const_comp[-1, 0] = const_comp - else: # if on later times - indx = np.where(self.const_comp[ - :, 0] == const_comp)[0][0] - self.const_comp[indx, -1] = const_comp - - # if on first character - if (ic == 0): - const_comp = (value[ - ic:value.index(',')]) - # prepare to hold component names (rows) - # at the required - # times (columns) - self.const_comp = np.zeros((1, 1)).astype('str') - self.const_comp[0, 0] = const_comp - - ic += 1 # keep count on character in value + if key == 'const_comp' and (value.strip()): # names of components with later continuous injections + self.const_comp = [str(i).strip() for i in (value.split(','))] - # times that constant components are for - if (key == 'const_compt' and (value.strip())): - self.const_compt = np.array(([str(i).strip() for i in - (value.split(';'))])).astype('float') - - # name of file containing observations to - # constrain by - if (key == 'obs_file' and (value.strip())): + if key == 'obs_file' and (value.strip()): # name of file containing observations to constrain by self.obs_file = str(value.strip()) - # get observed values - from obs_file_open import obs_file_open - self = obs_file_open(self) - # name of file to save calculated continuous - # influx rates to - if (key == 'sim_cont_infl_file' and - (value.strip())): - self.sim_ci_file = str(value.strip()) - - # names of components with instantaneous - # gas-phase injections - if (key == 'Compt' and (value.strip())): - Compt = [str(i).strip() for i in - (value.split(','))] - - # times of later gas-phase instantaneous - # injections (s) + # names of components with instantaneous gas-phase injections + if key == 'Compt' and (value.strip()): + Compt = [str(i).strip() for i in (value.split(','))] + + # times of later gas-phase instantaneous injections (s) if key == 'injectt' and (value.strip()): injectt = [float(i.strip()) for i in (value.split(','))] injectt = np.array((injectt)) @@ -671,117 +356,56 @@ def read(self): time_count += 1 Ct = np.zeros((comp_count, time_count)) for i in range(comp_count): - Ct[i, :] = [float(ii.strip()) for ii - in ((value.split(';')[i]).split(','))] + Ct[i, :] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(','))] - # name(s) of component(s) comprising seed particles - if (key == 'seed_name' and value.strip()): - self.seed_name = [str(i).strip() - for i in (value.split(','))] + + if key == 'seed_name' and value.strip(): # name(s) of component(s) comprising seed particles + seed_name = [str(i).strip() for i in (value.split(','))] - if (key == 'seed_mw' and value.strip()): + if key == 'seed_mw' and value.strip(): try: seed_mw = [float(i) for i in (value.split(','))] seed_mw = np.array((seed_mw)) except: seed_mw = ['fail'] - # dissociation constant of seed material - if (key == 'seed_diss' and value.strip()): - seed_diss = [float(i) for i in - (value.split(','))] - - if (key == 'seed_dens' and value.strip()): - seed_dens = [float(i) for i in - (value.split(','))] + if key == 'seed_diss' and value.strip(): # dissociation constant of seed material + seed_diss = [float(i) for i in (value.split(','))] + + if key == 'seed_dens' and value.strip(): + seed_dens = [float(i) for i in (value.split(','))] seed_dens = np.array((seed_dens)) - # mole fraction of components in dry seed - # particles - if (key == 'seedx' and value.strip()): - # count number of components - comp_count = 1 + if key == 'seedx' and value.strip(): # mole fraction of components in dry seed particles + comp_count = 1 # count number of components sb_count = 1 # track number of size bins - ti_count = 1 # track number of times for i in value: - if (i == ':'): - # count number of times - ti_count += 1 - # reset number of - # components - comp_count = 1 - # reset size bin count - sb_count = 1 - if (i == ';'): - # record number of - # components - comp_count += 1 - # reset size bin count - sb_count = 1 - if (i == ','): - # size bin count - sb_count += 1 - self.seedx = np.zeros((comp_count, sb_count, - ti_count)) - # count on seed mole fractions through - # time - self.seedx_tcnt = 0 - # split by times - seedx_split = value.split(':') - # loop through times - for i0 in range(ti_count): - seedxn = seedx_split[i0] - # loop through components - for i in range(comp_count): - self.seedx[i, :, i0] = [ - float(ii.strip()) for ii - in ((seedxn.split(';') - [i]).split(','))] - - # whether number size distribution includes - # volume of water - if (key == 'Vwat_inc' and value.strip()): + if i==';': + comp_count += 1 # record number of components + sb_count = 1 # reset size bin count + if i==',': + sb_count += 1 # size bin count + seedx = np.zeros((comp_count, sb_count)) + for i in range(comp_count): + seedx[i, :] = [float(ii.strip()) for ii in ((value.split(';')[i]).split(','))] + + if (key == 'Vwat_inc' and value.strip()): # whether number size distribution includes volume of water self.Vwat_inc = int(value.strip()) - # whether to allow water to equilibrate with - # seed prior to experiment + # whether to allow water to equilibrate with seed prior to experiment if (key == 'seed_eq_wat' and value.strip()): self.seed_eq_wat = int(value.strip()) - # fraction below which gas-particle partitioning - # coefficient treated as zero, + # fraction below which gas-particle partitioning coefficient treated as zero, # e.g. because size bin has relatively very small surface area - if (key == 'z_prt_coeff' and value.strip()): + if key == 'z_prt_coeff' and value.strip(): z_prt_coeff = float(value.strip()) - # status of lights (on or off) - if (key == 'light_status' and value.strip()): - - # check if a path to file - try: - from J_value_file_open import J_value_file_open - self = J_value_file_open(str(value.strip()), self) - self.light_stat = (np.ones(( - len(self.light_time)))*3).astype('int') - except: - light_stat = [int(i) for i in (value.split(','))] - self.light_stat = np.array((light_stat)) - - # signal to use pre-calculated transmission - # factor for solar radiation (Hayman method) - # through clear glass (see photolysisRates) - # for more information - if sum(np.array((self.light_stat)) == 3) > 0: - # ensure lights on - self.light_stat = np.ones((1)).astype('int') - # set a tf_range value that tells - # photolysisRates to apply - # a pre-calcalated transmission factor - self.tf_range = 2 - - - # times (s) corresponding to light status - if key == 'light_time' and value.strip(): + if key == 'light_status' and value.strip(): # status of lights (on or off) + light_stat = [int(i) for i in (value.split(','))] + self.light_stat = np.array((light_stat)) + + if key == 'light_time' and value.strip(): # times (s) corresponding to light status light_time = [float(i) for i in (value.split(','))] self.light_time = np.array((light_time)) @@ -791,117 +415,63 @@ def read(self): if key == 'lon': # longitude (degrees) if (value.strip()): self.lon = float(value.strip()) - # for specified actinic flux, note 'act_flux_file' - # is old version - if (key == 'act_flux_path' or key == 'act_flux_file'): - if (value.strip()): - self.af_path = str(value.strip()) + if key == 'act_flux_path' and (value.strip()): # for specified actinic flux + self.af_path = str(value.strip()) if key == 'DayOfYear' and (value.strip()): self.dayOfYear = int(value.strip()) - # name of file with wavelength-dependent absorption - # cross-section and quantum yield + # name of file with wavelength-dependent absorption cross-section and quantum yield # calculations if key == 'photo_par_file' and (value.strip()): - self.photo_path = str(os.getcwd() + - '/PyCHAM/photofiles/' + value.strip()) - - # transmission factor for light - if (key == 'trans_fac' and (value.strip())): - + self.photo_path = str(os.getcwd() + '/PyCHAM/photofiles/' + value.strip()) - # if wavelength-dependent transmission factors supplied - if '_' in value.strip(): + if key == 'trans_fac' and (value.strip()): # transmission factor for natural light + + if '_' in value.strip(): # if wavelength-dependent transmission factors supplied self.tf = [str(i.strip()) for i in (value.split(','))] - # flag for wavelength-dependency - self.tf_range = 1 + self.tf_range = 1 # flag for wavelength-dependency else: # if a single transmission factor supplied - self.tf = (([float(i.strip()) for i in - (value.split(';'))])) - - # so long as tf_range not set to - # 2 in light_status intepretation above - if (self.tf_range != 2): - # flag for no wavelength-dependency - self.tf_range = 0 - - # time through simulation (s) transmission factor - # for light applies to - if (key == 'trans_fact' and (value.strip())): + self.tf = float(value.strip()) + self.tf_range = 0 # flag for no wavelength-dependency - self.tft = np.array(([float(i.strip()) for i - in (value.split(';'))])) - - # transmission factors for 254 nm light - if key == 'tf_UVC' and (value.strip()): + if key == 'tf_UVC' and (value.strip()): # transmission factors for 254 nm light self.tf_UVC = [float(i.strip()) for i in (value.split(','))] if key == 'tf_UVCt' and (value.strip()): # transmission factor times for 254 nm light self.tf_UVCt = np.array(([float(i.strip()) for i in (value.split(','))])) - # whether to adapt time step to naturally - # varying light intensity - if key == 'light_adapt' and (value.strip()): + if key == 'light_adapt' and (value.strip()): # whether to adapt time step to naturally varying light intensity self.light_ad = int(value.strip()) - # to keep solar intensity constant - if key == 'secx' and (value.strip()): + if key == 'secx' and (value.strip()): # to keep solar intensity constant self.secx = float(value.strip()) - # to keep solar intensity constant - if key == 'cosx' and (value.strip()): + if key == 'cosx' and (value.strip()): # to keep solar intensity constant self.cosx = float(value.strip()) - # names of components with continuous influx - if (key == 'const_infl' or key == 'cont_infl'): - if (value.strip()): - # start by assuming - # that constant influx unit is - # ppb - self.abun_unit = 'ppb' - - # check if this is a path to a - # file containing continuous - # influxes, if not treat as a - # list of component names - # attempt as path to file - # containing continuous influxes - try: - from cont_infl_file_open import cont_infl_open - self.const_infl_path = str( - value.strip()) - self = cont_infl_open( - self) - - # treat as list of components - except: - self.con_infl_nam = np.array(([str(i).strip() for i in (value.split(','))])) - - if ('not in a file' in self.con_infl_nam): - self.con_infl_nam = np.array(([str(i).strip() for i in (value.split(','))])) - - - if (key == 'const_infl_t' or key == 'cont_infl_t'): - if (value.strip()): # times of continuous influxes (s) - self.con_infl_t = [float(i.strip()) for i in (value.split(','))] - self.con_infl_t = np.array((self.con_infl_t)) + if (key == 'const_infl' and (value.strip())): # names of components with continuous influx + + # start by assuming that constant influx unit is ppb + self.abun_unit = 'ppb' + + # check if this is a path to a file containing continuous + # influxes, if not treat as a list of component names + if '/' in value or '\\' in value: # treat as path to file containing continuous influxes + self.const_infl_path = str(value.strip()) + self = const_infl_open(self) + err_mess = self.err_mess + + else: # treat as list of components + self.con_infl_nam = np.array(([str(i).strip() for i in (value.split(','))])) - # flag for how to treat times of continuous influxes - if (key == 'cont_infl_tf' and value.strip()): - self.con_infl_tf = float(value.strip()) - # in case continuous influxes and times - # allocated to variables prior to this - if (self.con_infl_tf == 1): - - if hasattr(self, 'con_infl_t'): - clim = sum(self.con_infl_t < 24.*3.6e3) - self.con_infl_t = self.con_infl_t[0:clim] - self.con_infl_C = self.con_infl_C[:, 0:clim] - # influx rate of components with continuous influx (ppb/s) - if (key == 'Cinfl' and (value.strip())): + if key == 'const_infl_t' and (value.strip()): # times of continuous influxes (s) + self.con_infl_t = [float(i.strip()) for i in (value.split(','))] + self.con_infl_t = np.array((self.con_infl_t)) + + if key == 'Cinfl' and (value.strip()): # influx rate of components with continuous influx (ppb/s) comp_count = 1 # count number of components time_count = 1 # track number of times @@ -917,102 +487,64 @@ def read(self): for ii in range(time_count): # loop through times self.con_infl_C[i, ii] = float((((value.split(';')[i]).split(',')))[ii].strip()) - # in case semicolons and commas messed - # up on input, note this will invoke an - # error message from the user input - # check module + # in case semicolons and commas messed up on input, note this will invoke an + # error message from the user input check module except: self.con_infl_C = np.empty(0) - # names of components whose tendency to change - # will be tracked - if (key == 'tracked_comp' and (value.strip())): - self.dydt_trak = [str(i).strip() for i - in (value.split(','))] - - if (key == 'dens_Comp' and (value.strip())): - dens_comp = [str(i).strip() for i in - (value.split(','))] + if key == 'tracked_comp' and (value.strip()): # names of components whose tendency to change will be tracked + self.dydt_trak = [str(i).strip() for i in (value.split(','))] - if (key == 'dens' and (value.strip())): - dens = [float(i) for i in - (value.split(','))] + if key == 'dens_Comp' and (value.strip()): + dens_comp = [str(i).strip() for i in (value.split(','))] - if (key == 'vol_Comp' and (value.strip())): - vol_comp = [str(i).strip() for i in - (value.split(','))] + if key == 'dens' and (value.strip()): + dens = [float(i) for i in (value.split(','))] - if key == 'volP' and (value.strip()): - volP = [float(i) for i in (value.split(','))] + if key == 'vol_Comp' and (value.strip()): + vol_comp = [str(i).strip() for i in (value.split(','))] if key == 'volP' and (value.strip()): volP = [float(i) for i in (value.split(','))] - # names of components with specified activity coefficients - if (key == 'HOMs_vp_method' and (value.strip())): - self.HOMs_vp = str(value.strip()) - - # names of components with specified activity coefficients - if (key == 'inorg_part_flag' and (value.strip())): - self.inorg_part_flag = float(value.strip()) - - # names of components with specified activity coefficients - if (key == 'act_comp' and (value.strip())): - act_comp = [i for i in - (((value.strip()).split(',')))] + if key == 'act_comp' and (value.strip()): # names of components with specified activity coefficients + act_comp = [i for i in (((value.strip()).split(',')))] - # activity coefficients (dimensionless set by user) - if (key == 'act_user' and (value.strip())): - act_user = [i for i in - (((value.strip()).split(',')))] + if key == 'act_user' and (value.strip()): # activity coefficients (dimensionless set by user) + act_user = [i for i in (((value.strip()).split(',')))] - # names of componenets with specified - # accommodation coefficients - if key == 'accom_coeff_comp' and (value.strip()): + if key == 'accom_coeff_comp' and (value.strip()): # names of componenets with specified accommodation coefficients accom_comp = [i for i in (((value.strip()).split(',')))] - # value(s) of accommodation coefficient set by user - if key == 'accom_coeff_user' and (value.strip()): + if key == 'accom_coeff_user' and (value.strip()): # value(s) of accommodation coefficient set by user accom_val = [i for i in (((value.strip()).split(',')))] - # value(s) of the gas-particle and gas-wall - # partitioning cutoff - if (key == 'partit_cutoff' and (value.strip())): - self.partit_cutoff = [float(i) for - i in (((value.strip()).split(',')))] - - # marker for whether to clone latest version - # of UManSysProp from web - if key == 'umansysprop_update' and (value.strip()): + if key == 'partit_cutoff' and (value.strip()): # value(s) of the gas-particle partitioning cutoff + partit_cutoff = [float(i) for i in (((value.strip()).split(',')))] + + if key == 'umansysprop_update' and (value.strip()): # marker for whether to clone latest version of UManSysProp from web uman_up = int(value.strip()) if key == 'int_tol' and (value.strip()): # tolerances for integration int_tol = [float(i) for i in (value.split(','))] - # radius of newly nucleated particles (cm) - if key == 'new_partr' and (value.strip()): + if key == 'new_partr' and (value.strip()): # radius of newly nucleated particles (cm) new_partr = float(value.strip()) - # first parameter in the nucleation equation - if (key == 'nucv1' and (value.strip())): - self.nucv1 = float(value.strip()) + if key == 'nucv1' and (value.strip()): # first parameter in the nucleation equation + nucv1 = float(value.strip()) - # second nucleation parameter (onset) - if (key == 'nucv2' and (value.strip())): - self.nucv2 = float(value.strip()) + if key == 'nucv2' and (value.strip()): # second nucleation parameter (onset) + nucv2 = float(value.strip()) - # third nucleation parameter (duration) - if (key == 'nucv3' and (value.strip())): - self.nucv3 = float(value.strip()) + if key == 'nucv3' and (value.strip()): # third nucleation parameter (duration) + nucv3 = float(value.strip()) - # chemical scheme name of nucleating component - if (key == 'nuc_comp' and (value.strip())): - self.nuc_comp = [str(i).strip() for i in (value.split(','))] + if key == 'nuc_comp' and (value.strip()): # chemical scheme name of nucleating component + nuc_comp = [str(i).strip() for i in (value.split(','))] - # marker for whether to adapt time interval to - # nucleation - if (key == 'nuc_adapt' and (value.strip())): - self.nuc_ad = int(value.strip()) + if key == 'nuc_adapt' and (value.strip()): # marker for whether to adapt time interval to nucleation + nuc_ad = int(value.strip()) if key == 'coag_on' and (value.strip()): # marker for whether to model coagulation coag_on = int(value.strip()) @@ -1029,29 +561,22 @@ def read(self): if key == 'Rate_at_inflect' and (value.strip()): # particle deposition to wall rate at inflection inflectk = float(value.strip()) - # chamber surface area (m2) used for particle loss to walls - if key == 'ChamSA' and (value.strip()): + if key == 'ChamSA' and (value.strip()): # chamber surface area (m2) used for particle loss to walls ChamSA = float(value.strip()) - # marker for whether to use the McMurry model - # for particle deposition to wall - if key == 'McMurry_flag' and (value.strip()): + if key == 'McMurry_flag' and (value.strip()): # marker for whether to use the McMurry model for particle deposition to wall Rader = int(value.strip()) - # average number of charges per particle - if key == 'part_charge_num' and (value.strip()): + if key == 'part_charge_num' and (value.strip()): # average number of charges per particle p_char = float(value.strip()) - - # electric field in chamber - if key == 'elec_field' and (value.strip()): + + if key == 'elec_field' and (value.strip()): # electric field in chamber e_field = float(value.strip()) - # dilution factor rate - if key == 'dil_fac' and (value.strip()): + if key == 'dil_fac' and (value.strip()): # dilution factor rate self.dil_fac = np.array(([float(i) for i in (((value.strip()).split(',')))])) - - # dilution factor rate times through experiment (s) - if key == 'dil_fact' and (value.strip()): + + if key == 'dil_fact' and (value.strip()): # dilution factor rate times through experiment (s) self.dil_fact = np.array(([float(i) for i in (((value.strip()).split(',')))])) if key == 'ser_H2O' and (value.strip()): # whether to serialise water gas-particle partitioning @@ -1072,9 +597,7 @@ def read(self): erh_str = str(value) except: erh_str = -1 # will cause error message - - # whether to remove influxes of components that aren't seen in - # chemical scheme + # whether to remove influxes of components that aren't seen in chemical scheme if (key == 'remove_influx_not_in_scheme' and (value.strip())): self.remove_influx_not_in_scheme = int(value) @@ -1084,216 +607,108 @@ def read(self): # for UManSysProp if no update requested, check that there # is an existing UManSysProp folder if (uman_up == 0): # check for existing umansysprop folder - # if no existing folder then force update - if not os.path.isdir(self.PyCHAM_path + '/umansysprop'): + if not os.path.isdir(os.getcwd() + '/umansysprop'): # if no existing folder then force update uman_up = 1 # ------------------------------------------- # update model variables message in GUI - # if error message occurs - if (err_mess != '' or self.err_mess != ''): + if (err_mess != ''): # if error message occurs # update error message - if (err_mess != ''): - self.l80.setText(str('Setup Status: \n' + err_mess)) - if (self.err_mess != ''): - self.l80.setText(str('Setup Status: \n' + self.err_mess)) + self.l80.setText(str('Setup Status: \n' + err_mess)) # change border accordingly if (self.bd_st == 1): self.l80.setStyleSheet(0., '2px dashed red', 0., 0.) if (self.bd_st >= 2): self.l80.setStyleSheet(0., '2px solid red', 0., 0.) - + self.bd_st += 2 # prepare for change to border status # change border status if (self.bd_st == 3): self.bd_st = 2 if (self.bd_st >= 4): - self.bd_st = 1 - - () + self.bd_st = 1 # a possible situation where there are multiple particle size bins, # but just one mode given for the particle number size distribution - if (num_sb > 1 and self.pmode_cnt == 1): - self.pmode = 0 # modal particle concentrations + if (num_sb > 1 and pmode_cnt == 1): + pmode = 0 # modal particle concentrations # prepare for pickling - list_vars = [y0_gas, Press, - siz_stru, num_sb, lowsize, - uppsize, std, - Compt, injectt, Ct, seed_mw, - seed_diss, seed_dens, - dens_comp, dens, vol_comp, volP, - act_comp, act_user, accom_comp, - accom_val, uman_up, int_tol, - new_partr, coag_on, - inflectDp, pwl_xpre, pwl_xpro, inflectk, - chamSA, Rader, p_char, - e_field, ser_H2O, - wat_hist, drh_str, - erh_str, z_prt_coeff, chamV] - - # the file to be used for pickling - with open(input_by_sim, 'wb') as pk: + list_vars = [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, + uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, seed_mw, seed_diss, seed_dens, + seedx, dens_comp, dens, vol_comp, volP, + act_comp, act_user, accom_comp, accom_val, uman_up, int_tol, + new_partr, nucv1, nucv2, nucv3, nuc_comp, nuc_ad, coag_on, + inflectDp, pwl_xpre, pwl_xpro, inflectk, chamSA, Rader, p_char, + e_field, partit_cutoff, ser_H2O, wat_hist, drh_str, + erh_str, pcont, z_prt_coeff, chamV] + + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') + with open(input_by_sim, 'wb') as pk: # the file to be used for pickling pickle.dump(list_vars, pk) # pickle pk.close() # close - return() # end function - + read(self) # call on function to read the model variables - - return() - -# function for converting excel spreasheet of surface depositions -# into a string that commands above can interpret -def mass_trans_coeff_open(self): + +def const_infl_open(self): # define function to read in values relevant to constant influxes import openpyxl import os try: # try to open the file at the user-supplied path - wb = openpyxl.load_workbook(filename = self.mtc_path) + wb = openpyxl.load_workbook(filename = self.const_infl_path) except: # if file not found tell user - self.err_mess = str('Error: file path provided by user in model variables file for gas-wall mass transfer coefficient of components was not found, file path attempted was: ' + self.mtc_path) + self.err_mess = str('Error: file path provided by user in model variables file for continuous influx of components was not found, file path attempted was: ' + self.const_infl_path) return(self) - sheet = wb['mtc'] - # component names are in second column, mass transfer coefficients are in first column - ic = -1 # count on row iteration - - # prepare to store component names and mass transfer coefficient - value = '' + sheet = wb['const_infl'] + # component names are in first column, times are in headers of first row + ic = 0 # count on row iteration + # prepare to store component names + self.con_infl_nam = [] for i in sheet.iter_rows(values_only=True): # loop through rows - ic += 1 # count on row iteration - if (ic == 0): # do not need header - continue - - # get names of components (matching chemical scheme names) - # and their emission rates (abundance unit given above/s) - else: - if (i[1] is None): # reached end of contiguous components - break - # if all components then just need mass transfer coefficient value - if i[1] == 'all_other_components': - if (value == ''): # first installment - walln_0 = i[3] - value = str(value + str(i[2])) - - else: # if component specified then get name, coefficient and wall number (in spreadsheet first wall = 1) - if (value == ''): # if first installment - value = str(value + i[1] + '_wall' + str(i[3]) + '_' + str(i[2])) - walln_0 = i[3] - else: - # get wall number - walln_now = i[3] - if (walln_now == walln_0): - value = str(value + ';' + i[1] + '_wall' + str(i[3]) + '_' + str(i[2])) - else: - value = str(value + ',' + i[1] + '_wall' + str(i[3]) + '_' + str(i[2])) - walln_0 = i[3] - wb.close() # close excel file - - return(value) - -# function for converting csv of initial concentrations -def C0_open(self): - - import os - import ast - from textwrap import dedent + if (ic == 0): # get times of influx (s through experiment) + self.con_infl_t = np.array((i[1::])) - try: # try to open the file at the user-supplied path - fname = '''\ - /concentrations_all_components_all - _times_gas_particle_wall - ''' - fname = dedent(fname) - fname = fname.replace('\n', '') - fname = str(self.path_to_C0 + fname) - - y0 = np.loadtxt(fname, delimiter=',', skiprows=1) - # keep just the final time step concentrations (ppb) - y0 = y0[-1, :] + # get index of end of times in + for it in range(len(self.con_infl_t)): + if (self.con_infl_t[it] is None): + col_lim_indx = it + break + + self.con_infl_t = self.con_infl_t[0:col_lim_indx] - except: # if file not found tell user - self.err_mess = str(''''Error: file path provided by - user in model variables file for initial concentrations - of components not found, file path attempted was: ''' - + fname) - # bypass error, e.g. when you know that the file will - # become available following completion of preceding - # simulations - self.err_mess = '' - return([], self) - - # now get names of components that concentrations correspond to - # get chemical scheme names - - # name of file where experiment constants saved - fname = str(self.path_to_C0 + '/model_and_component_constants') - - const_in = open(fname) - self.comp0 = [] # prepare to store chemical scheme names - # get chemical scheme names of components - for line in const_in.readlines(): - if (str(line.split(',')[0]) == 'chem_scheme_names'): - # find index of first [ and index of last ] - icnt = 0 # count on characters - for i in line: - if i == '[': - st_indx = icnt - break - icnt += 1 # count on characters + # prepare to store emission rates + self.con_infl_C = np.zeros((1, len(self.con_infl_t))) + + # get abundance unit (ppb or molecules/cm3) + self.abun_unit = str(i[0]) - for cnt in range(10): - if line[-cnt] == ']': - fi_indx = -cnt+1 + # get names of components (matching chemical scheme names) + # and their emission rates (abundance unit given above/s) + else: + if (i[0] is None): # reached end of contiguous components break + # append component name + self.con_infl_nam.append(i[0]) + + # emission rates + if (ic > self.con_infl_C.shape[0]): # if we need to concatenate + self.con_infl_C = np.concatenate((self.con_infl_C, np.array((i[1:col_lim_indx+1])).reshape(1, -1)), axis=0) + else: + self.con_infl_C[ic-1, :] = i[1:col_lim_indx+1] + + + ic += 1 # count on row iteration - self.comp0 = ast.literal_eval(line[st_indx:fi_indx]) + wb.close() # close excel file - if (self.comp0 == []): # if new style of saving results used - fname = str(self.path_to_C0 + '/comp_namelist.npy') - self.comp0 = (np.load(fname, - allow_pickle=True)).tolist() - - # if particle results are saved from previous simulation - if os.path.exists(str(self.path_to_C0 + '/particle_number_concentration_wet')): - - # set starting particle properties - # withdraw number-size distributions (# particles/cm3 (air)) - fname = str(self.path_to_C0 + '/particle_number_concentration_wet') - self.N_perbin0_prev_sim = np.loadtxt(fname, delimiter=',', skiprows=1) - # keep just final time - self.N_perbin0_prev_sim = self.N_perbin0_prev_sim[-1, :].reshape(-1, 1) - - # particle radii (um) - fname = str(self.path_to_C0 + '/size_bin_radius') - # skiprows=1 omits header - self.x0_prev_sim = np.loadtxt(fname, delimiter=',', skiprows=1) - # keep just final time - self.x0_prev_sim = self.x0_prev_sim[-1, :] - - # particle volumes (um3) - self.Varr0_prev_sim = (4./3.)*np.pi*self.x0_prev_sim**3. - + # ensure numpy array + self.con_infl_nam = np.array((self.con_infl_nam)) - # starting concentrations (ppb) of just the gas-phase - y0_gas = y0[0:len(self.comp0)] - - # get concentrations (molecules/cm3) of any other - # phases at this final time step - if (y0.shape[0]>len(self.comp0)): - self.y0_other_phase = y0[len(self.comp0)::] - - # now just keep the concentrations for components with - # concentrations above zero - self.comp0 = np.array((self.comp0))[y0_gas > 0.] - y0_gas = y0_gas[y0_gas > 0.] - # remove water - y0_gas = (y0_gas[self.comp0 != 'H2O']).tolist() - self.comp0 = (self.comp0[self.comp0 != 'H2O']).tolist() - - return(y0_gas, self) + return(self) diff --git a/PyCHAM/mod_var_up.py b/PyCHAM/mod_var_up.py index 0d286954..08740f90 100755 --- a/PyCHAM/mod_var_up.py +++ b/PyCHAM/mod_var_up.py @@ -1,26 +1,24 @@ - -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''module to update displayed model variables in PyCHAM GUI''' import os @@ -33,25 +31,24 @@ def mod_var_up(self): # --------------------------------- # open model variables - input_by_sim = str(self.PyCHAM_path + '/PyCHAM/pickle.pkl') + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') with open(input_by_sim, 'rb') as pk: - [y0, Press, - siz_stru, num_sb, lowsize, - uppsize, std, - Compt, injectt, Ct, - seed_mw, seed_diss, seed_dens, + [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, + seed_mw, seed_diss, seed_dens, seedx, dens_comp, dens, vol_comp, volP, act_comp, act_user, - accom_comp, accom_val, uman_up, int_tol, new_partr, - coag_on, inflectDp, pwl_xpre, pwl_xpro, - inflectk, chamSA, Rader, p_char, e_field, ser_H2O, - wat_hist, drh_str, erh_str, z_prt_coeff, + accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, + nucv2, nucv3, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, + inflectk, chamSA, Rader, p_char, e_field, partit_cutoff, ser_H2O, + wat_hist, drh_str, erh_str, pcont, z_prt_coeff, chamV] = pickle.load(pk) pk.close() # contents of model variables update - self.l9a.setText(self.sav_nam); + self.l9a.setText(sav_nam); self.l10a.setText((str(self.chem_sch_mrk)).replace('\'', '').replace(' ', '')[1:-1]) self.l11a.setText((str(self.tot_time)).replace('\'', '').replace(' ', '')) self.l12a.setText((str(self.update_stp)).replace('\'', '').replace(' ', '')) @@ -68,35 +65,35 @@ def mod_var_up(self): self.l17_1a.setText((str(self.dil_fac)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l18a.setText((str(siz_stru)).replace('\'', '').replace(' ', '')) self.l19a.setText((str(num_sb)).replace('\'', '').replace(' ', '')) - self.l20a.setText((str(self.pconc)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l21a.setText((str(self.pconct)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l20a.setText((str(pconc)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l21a.setText((str(pconct)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l22a.setText((str(seed_mw)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l23a.setText((str(seed_diss)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l24a.setText((str(seed_dens)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l25a.setText((str(self.seed_name)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l26a.setText((str(self.seedx)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l25a.setText((str(seed_name)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l26a.setText((str(seedx)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l26b.setText((str(self.Vwat_inc)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l26c.setText((str(self.seed_eq_wat)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l27a.setText((str(lowsize)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l28a.setText((str(uppsize)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l29a.setText((str(self.space_mode)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l29a.setText((str(space_mode)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l30a.setText((str(std)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l31a.setText((str(self.mean_rad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l31a.setText((str(mean_rad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l32a.setText((str(new_partr)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l33a.setText((str(self.nucv1)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l34a.setText((str(self.nucv2)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l35a.setText((str(self.nucv3)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l36a.setText((str(self.nuc_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l37a.setText((str(self.nuc_ad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l33a.setText((str(nucv1)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l34a.setText((str(nucv2)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l35a.setText((str(nucv3)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l36a.setText((str(nuc_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l37a.setText((str(nuc_ad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l38a.setText((str(ser_H2O)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l38_1a.setText((str(coag_on)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l38_2a.setText((str(wat_hist)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l38_3a.setText((str(drh_str)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l38_4a.setText((str(erh_str)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l38_5a.setText((str(self.pcont)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l38_5a.setText((str(pcont)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l38_6a.setText((str(z_prt_coeff)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) - self.l40a.setText((str(self.comp0)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l40a.setText((str(comp0)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l41a.setText((str(y0)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l42a.setText((str(self.con_infl_nam)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.l43a.setText((str(self.con_infl_C)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) @@ -140,4 +137,4 @@ def mod_var_up(self): self.l78a.setText((str(accom_val)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.show() - return() + return() \ No newline at end of file diff --git a/PyCHAM/mzres.py b/PyCHAM/mzres.py index 5ffa7530..dd51ee97 100755 --- a/PyCHAM/mzres.py +++ b/PyCHAM/mzres.py @@ -21,7 +21,7 @@ ########################################################################################## '''solving probability density function of mass:charge resolution''' # module to estimate the probability density function that is demonstrative of an instrument's mass:charge resolution, for example a Chemical Ionisiation Mass Spectrometer -# File Created at 2024-11-12 16:01:23.297777 +# File Created at 2024-11-05 16:50:19.612531 import numpy as np import scipy.stats as st diff --git a/PyCHAM/nat_act_flux.py b/PyCHAM/nat_act_flux.py index 0b413428..cc5b3bf0 100755 --- a/PyCHAM/nat_act_flux.py +++ b/PyCHAM/nat_act_flux.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''module for actinic flux by natural light''' # uses Eq. 1 of Madronich (1987) (doi.org/10.1029/JD092iD08p09740), @@ -51,13 +51,11 @@ def nat_act_flux(A, a, F0, theta, tau, callf, mu0, NL, g, Pfunc_text): # inputs: --------------------------------------------- # A - surface (ground) albedo (fraction of radiation (reflected 0-1)) - # a - single scattering albedo (probability that radiation scattered rather than - # absorbed) (fraction 0-1) + # a - single scattering albedo (probability that radiation scattered rather than absorbed) (fraction 0-1) # F0 - solar irradiance at top of atmosphere (W/m2) # theta - solar zenith angle (angle between the perpendicular to planet surface # and incident solar radiance at top of atmosphere) (radians) - # tau - optical depth of each vertical layer of atmosphere (not cumulative) - # (natural logarithm + # tau - optical depth of each vertical layer of atmosphere (not cumulative) (natural logarithm # of ratio of incident radiation/transmitted radiation) # callf - flag for the calling function (0 for unit testing) # mu0 - cosine of the angle between the perpendicular of the diff --git a/PyCHAM/nuc.py b/PyCHAM/nuc.py index 1556f007..5a3562bc 100755 --- a/PyCHAM/nuc.py +++ b/PyCHAM/nuc.py @@ -1,31 +1,34 @@ -######################################################################### # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk ## # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it ## under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -########################################################################'''module to implement nucleation in PyCHAM''' +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## +'''module to implement nucleation in PyCHAM''' import numpy as np import scipy.constants as si -def nuc(sumt, new_part_sum1, n0, y, MW, num_comp, Varr, x, new_partr, - MV, siz_str, rbou, Vbou, num_sb, self): +def nuc(sumt, new_part_sum1, n0, y, MW, num_comp, Varr, x, new_partr, MV, + nucv1, nucv2, nucv3, nuc_comp, siz_str, rbou, Vbou, num_sb, self): - # -------------------------------------------------------------- + # --------------------------------------------------------------- # input: # sumt - time through simulation (s) @@ -41,23 +44,22 @@ def nuc(sumt, new_part_sum1, n0, y, MW, num_comp, Varr, x, new_partr, # x - particles radius per size bin(s) (um) # new_partr - radius of newly nucleated particle (cm) # MV - molar volume of components (cm3/mol) - # self.nucv1/v2/v3 - parameter values for nucleation equation - # self.nuc_comp - index of the nucleating component + # nucv1/v2/v3 - parameter values for nucleation equation + # nuc_comp - index of the nucleating component # siz_str - the size structure # rbou - radius bounds (um) # Vbou - volume bounds (um3) # num_sb - number of size bins, excluding wall # self - PyCHAM class - # -------------------------------------------------------------- - # density of components in g/cm3 in 1D array - rho = np.squeeze(self.y_dens*1.e-3) + # --------------------------------------------------------------- + + rho = np.squeeze(self.y_dens*1.e-3) # density of components in g/cm3 in 1D array - # total number concentration of particles that should have been - # produced through nucleation by now given by integration: + # total number of particles that should have been produced through nucleation + # by now given by integration: - # Gompertz function (for asymmetric sigmoid curve): - # https://en.wikipedia.org/wiki/Gompertz_function - nsum1 = self.nucv1*np.exp(self.nucv2*(np.exp(-sumt/self.nucv3))) + # Gompertz function (for asymmetric sigmoid curve): https://en.wikipedia.org/wiki/Gompertz_function + nsum1 = nucv1*np.exp(nucv2*(np.exp(-sumt/nucv3))) # new number of particles this time step new_part1 = (nsum1)-new_part_sum1 @@ -84,8 +86,7 @@ def nuc(sumt, new_part_sum1, n0, y, MW, num_comp, Varr, x, new_partr, Vbou = (4./3.)*np.pi*rbou**3. # identify size bin newly formed particles should enter - # scale new_partr to convert from cm to um - sbi = sum(new_partr*1.e4 > rbou[1::]) + sbi = sum(new_partr*1.e4 > rbou[1::]) # scale new_partr to convert from cm to um n0[sbi] += new_part1 # add to this size bin new_part_sum1 += new_part1 @@ -94,31 +95,25 @@ def nuc(sumt, new_part_sum1, n0, y, MW, num_comp, Varr, x, new_partr, new_vol1 = new_part1*((4./3.)*np.pi*(new_partr)**3.) # molecular volume of nucleating component - # molecular volume (cm3/molecule) - Vpermolec = (MV[self.nuc_comp, 0])/si.N_A - # concentration of nucleating component this represents - # (# molecules/cm3 (air)) + Vpermolec = (MV[nuc_comp, 0])/si.N_A # molecular volume (cm3/molecule) + # concentration of nucleating component this represents (# molecules/cm3 (air)) nuc_conc1 = new_vol1/Vpermolec - # remove from gas-phase (# molecules/cm3 (air)), note - # commented out as violation of + # remove from gas-phase (# molecules/cm3 (air)), note commented out as violation of # mass conservation assumed negligible -# y[self.nuc_comp[0]] -= nuc_conc1 +# y[nuc_comp] -= nuc_conc1 # addition to particle-phase (# molecules/cm3 (air)) - y[self.num_comp*(1+sbi)+self.nuc_comp] += nuc_conc1 + y[num_comp*(1+sbi)+nuc_comp] += nuc_conc1 - # average volume of single particles now (scale MV by 1.e12 to - # convert from cm3 to um3), note, consider all size bins since - # if full-moving used, + # average volume of single particles now (scale MV by 1.e12 to convert + # from cm3 to um3), note, consider all size bins since if full-moving used, # the smallest and largest size bin will be affected - ypsb = y[num_comp:num_comp*(num_sb+1)].reshape(num_sb, - num_comp, order = 'C') + ypsb = y[num_comp:num_comp*(num_sb+1)].reshape(num_sb, num_comp, order = 'C') ish = (n0[:, 0] > 0) # index of size bins containing particles if (sum(ish) > 0): # if any bins contain particles - Varr[ish] = ((ypsb[ish, :]/(si.N_A*n0[ish, :]))*( - MV[:, 0].reshape(1, -1)*1.e12)).sum(axis = 1) + Varr[ish] = ((ypsb[ish, :]/(si.N_A*n0[ish, :]))*(MV[:, 0].reshape(1, -1)*1.e12)).sum(axis = 1) # average radius of particles (um) x = ((3.*Varr)/(4.*np.pi))**(1./3.) x = x.reshape(-1) # ensure x remains as 1D array diff --git a/PyCHAM/obs_file_open.py b/PyCHAM/obs_file_open.py deleted file mode 100644 index a8065b32..00000000 --- a/PyCHAM/obs_file_open.py +++ /dev/null @@ -1,324 +0,0 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## -'''opening and reading any user-provided observation file''' -# called from eqn_pars.py and (if in simulation preparation mode) -# ui_check.py - -# define function -def obs_file_open(self): - - # inputs: -- - # self - PyCHAM object - # ---------- - - import openpyxl - import os - import numpy as np - - self.obs_file = str(self.obs_file) - try: # in case full path provided - wb = openpyxl.load_workbook(filename = self.obs_file) - except: # in case in same folder as model variables file - pd_indx = self.inname[::-1].index('/') - pd = self.inname[0:-pd_indx] - self.obs_file = str(pd + self.obs_file) - wb = openpyxl.load_workbook(filename = self.obs_file) - sheet = wb['PyCHAMobs'] - # time (seconds) is in first column, other - # variables in later columns - ic = 0 # count on row iteration - # column indices for temperature and - # relative humidity - temper_indx = -2 - rh_indx = -2 - # track whether particulate matter mole fractions - # seen in obs_file - seedx_flag = 0 - # track whether PM number concentrations - # seen in obs_file - pconc_flag = 0 - # track whether mean radius seen - mean_rad_flag = 0 - # size bin names - sb_nam = [] - # names of particulate matter component - pm_comp = [] - # column indices of PM mole fractions - pm_col = [] - # column indices for PM number concentration - pconc_col = [] - # column indices for PM mean radius - mean_rad_col = [] - # size bin names for pconc - sb_nam_pconc = [] - # size bin names for mean_rad - sb_nam_mean_rad = [] - - # index for columns of components - comp_indx = [] - # loop through rows - for i in sheet.iter_rows(values_only = True): - if (ic == 0): # if on the first row - # get chemical scheme names of variables - names_xlsx = i[1::] - # prepare for variable names - self.obs_comp = [] - # keep count on column index - col_num = 0 - # loop through found names - for oc in names_xlsx: - - # keep count on column index - col_num += 1 - - if (oc == None): - continue - if (oc == 'Temperature (K)'): - temper_indx = col_num - self.TEMP = [] - self.tempt = [] - continue - if (oc == 'RH (0-1)'): - rh_indx = col_num - self.RH = [] - self.RHt = [] - continue - # if an observed particulate - # matter component - if 'PM' in oc or 'pm' in oc: - - # assume that observations - # account for any dilution, - # so both particle components - # (in ode_solv) and particle - # number concentration (in - # ode_updater) - # are not subject to any - # further dilution - self.pp_dil = 0 - - # if a mole fraction and - # first time a mole fraction - # seen - if ('seedx' in oc and seedx_flag == 0): - seedx_flag = 1 - if ('pconc' in oc and pconc_flag == 0): - pconc_flag = 1 - if ('mean_rad' in oc): - mean_rad_flag = 1 - if ('seedx' in oc): - # index where size bin - # name starts - strfi = oc.index('pm')+2 - # index where size bin name - # finishes - strei = -1*(oc[::-1].index('_')+1) - - # size bin name - sb_nam.append(oc[strfi:strei]) - # hold component name - pm_comp.append(oc[0:strfi-3]) - # hold column index - pm_col.append(col_num) - - if ('pconc' in oc): - # index where size bin - # name starts - strfi = oc.index('pm')+2 - # size bin name - sb_nam_pconc.append(oc[strfi::]) - # hold column index - pconc_col.append(col_num) - # mean radius of size bin (um) - if ('mean_rad' in oc): - # index where size bin - # name starts - strfi = oc.index('pm')+2 - # size bin name - sb_nam_mean_rad.append(oc[strfi::]) - # hold column index - mean_rad_col.append(col_num) - continue - - # if none of the above, then - # assume it's a gas-phase - # chemical component - self.obs_comp.append(oc) - comp_indx.append(col_num) - - # in case of simulation preparation mode, set - # these components as ones to track change - # tendencies of - if (self.sim_ci_file != []): - self.dydt_trak = self.obs_comp - - # get number of components to consider - nc_obs = len(self.obs_comp) - # prepare to store observations, not - # forgetting a column for time - self.obs = np.zeros((1, nc_obs+1)) - comp_indx = np.array((comp_indx)).astype('int') - rh_indx = np.array((rh_indx)).astype('int') - temper_indx = np.array(( - temper_indx)).astype('int') - else: # if past the first row - # if on first time and seed component seen - if (ic == 1 and seedx_flag == 1): - - # prepare to hold seed component names - self.seed_name = [] - # get unique names of seed components - for seedi in pm_comp: - if seedi not in self.seed_name: - self.seed_name.append(seedi) - - # get number of unique components - # with PM mole fractions - uni_comp = len(self.seed_name) - # get number of unique size bins - uni_sb = len(np.unique(sb_nam)) - self.seedx = np.zeros((uni_comp, uni_sb, 1)) - # rearrange pm_col so that components - # in columns and size bins in rows - pm_col = np.array((pm_col)).reshape(uni_sb, uni_comp) - - # if on first time and seed component not seen - if (ic == 1 and seedx_flag == 0): - uni_comp = 0 - uni_sb = 0 - - if (ic == 1 and pconc_flag == 1): - # get number of unique size bins - uni_sb_pconc = len(np.unique(sb_nam_pconc)) - self.pconc = np.zeros((uni_sb_pconc, 1)) - # times of particle number concentration (s) - self.pconct = np.zeros((1, 1)) - - - if (ic == 1 and mean_rad_flag == 1): - # get number of unique size bins - uni_sb_mean_rad = len(np.unique(sb_nam_mean_rad)) - self.mean_rad = np.zeros((uni_sb_mean_rad, 1)) - - - if (ic > 1): # if past the first time - # add row onto data array - self.obs = np.concatenate((self.obs, - (np.zeros((1, nc_obs+1)))), - axis=0) - - if (seedx_flag != 0): # if seed component present - # add onto mole fraction array - self.seedx = np.concatenate((self.seedx, - (np.zeros((uni_comp, - uni_sb, 1)))), - axis=2) - # if particle number concentration present - if (pconc_flag != 0): - # add onto PM number concentration array - self.pconc = np.concatenate((self.pconc, - (np.zeros((uni_sb_pconc, 1)))), - axis=1) - self.pconct = np.concatenate((self.pconct, - (np.zeros((1, 1)))), - axis=1) - # add onto mean radius array, if mean radii are given - if (mean_rad_flag == 1): - self.mean_rad = np.concatenate((self.mean_rad, - (np.zeros((uni_sb_mean_rad, 1)))), - axis=1) - - self.obs[ic-1, 1::] = np.array((i))[ - 0:col_num+1][comp_indx] - # get times (s) - self.obs[ic-1, 0] = np.array((i))[0] - - # temperature and relative humidity observations - if (temper_indx != -2): - self.TEMP.append( - np.array((i))[temper_indx]) - self.tempt.append(i[0]) - if (rh_indx != -2): - self.RH.append(np.array((i))[rh_indx]) - self.RHt.append(i[0]) - - # particulate matter observations at this time - if (seedx_flag == 1): - # loop through size bins - for sbi in range(uni_sb): - self.seedx[:, sbi, -1] = np.array((i))[ - 0:col_num+1][pm_col[sbi, :]] - # PM number concentration at this time (# particles/cm3) - if (pconc_flag == 1): - self.pconc[:, -1] = np.array((i))[0:col_num+1][pconc_col] - self.pconct[0, -1] = np.array((i))[0] - - # mean radius of size bins at this time (um) - if (mean_rad_flag == 1): - self.mean_rad[:, -1] = np.array((i))[0:col_num+1][mean_rad_col] - - ic += 1 # count on row iteration - - # whether particle number concentrations expressed - # by modes (0) or explicitly per size bin (1) - if (self.pconc.shape[0] == self.num_asb): - self.pmode = 1 - else: - self.pmode = 0 - - # ensure array defining whether particle injection - # is continuous or instantaneous is same length as - # number of injection times - self.pcont = (np.zeros((1, self.pconct.shape[1]))).astype('int') - - # ensure that seed component names are - # consistent with those in chemical scheme - try: - self.seed_name[self.seed_name.index('an')] = 'AMM_NIT' - self.seed_name[self.seed_name.index('as')] = 'AMM_SUL' - self.seed_name[self.seed_name.index('po')] = 'pri_org' - self.seed_name[self.seed_name.index('ulvoc')] = 'sec_org-2' - self.seed_name[self.seed_name.index('elvoc')] = 'sec_org-1' - self.seed_name[self.seed_name.index('lvoc')] = 'sec_org0' - self.seed_name[self.seed_name.index('svoc')] = 'sec_org1' - self.seed_name[self.seed_name.index('ec')] = 'bc' - except: # filler except command - self.seed_name = self.seed_name - - # ensure numpy array for rh arrays - self.RH = np.array((self.RH)).astype('float') - self.RHt = np.array((self.RHt)).astype('float') - wb.close() # close excel file - - - if hasattr(self, 'sim_ci_file'): - self.ci_array = np.zeros((len(self.obs_comp)+1, - 1)).astype('str') - self.ci_array[0, 0] = 'molec/cm3/s' # units - self.ci_array[1::, 0] = self.obs_comp # component names - - # get indices of components with concentrations to fit - # observations - self.obs_comp_i = np.zeros((len(self.obs_comp))).astype('int') - - return(self) diff --git a/PyCHAM/ode_brk_err_mess.py b/PyCHAM/ode_brk_err_mess.py index 7734cae1..2e947d6a 100755 --- a/PyCHAM/ode_brk_err_mess.py +++ b/PyCHAM/ode_brk_err_mess.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''edits the output file if the ODE solver fails to solve within the minimum integration time interval''' # if the ODE solver can't produce positive results within the minimum integration @@ -80,7 +80,7 @@ def ode_brk_err_mess(y0, neg_names, rrc, num_comp, f = open('PyCHAM/ODE_solver_break_relevant_fluxes.txt', mode='w') f.write('##########################################################################################\n') f.write('# #\n') - f.write('# Copyright (C) 2018-2024 Simon O\'Meara : simon.omeara@manchester.ac.uk #\n') + f.write('# Copyright (C) 2018-2022 Simon O\'Meara : simon.omeara@manchester.ac.uk #\n') f.write('# #\n') f.write('# All Rights Reserved. #\n') f.write('# This file is part of PyCHAM #\n') @@ -94,10 +94,10 @@ def ode_brk_err_mess(y0, neg_names, rrc, num_comp, f.write('# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS #\n') f.write('# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more #\n') f.write('# details. #\n') - f.write('# #\n') - f.write('# You should have received a copy of the GNU General Public License along with #\n') - f.write('# PyCHAM. If not, see . #\n') - f.write('# #\n') + f.write('# #\n') + f.write('# You should have received a copy of the GNU General Public License along with #\n') + f.write('# PyCHAM. If not, see . #\n') + f.write('# #\n') f.write('##########################################################################################\n') f.write('# File created at %s by ode_brk_err_mess\n' %(datetime.datetime.now())) @@ -122,47 +122,47 @@ def ode_brk_err_mess(y0, neg_names, rrc, num_comp, # gas-phase reactions ------------------------- # empty array to hold relevant concentrations for # reaction rate coefficient calculation - rrc_y = np.ones((self.rindx_g.shape[0]*self.rindx_g.shape[1])) - rrc_y[self.y_arr_g] = y0[self.y_rind_g] - rrc_y = rrc_y.reshape(self.rindx_g.shape[0], self.rindx_g.shape[1], order = 'C') + rrc_y = np.ones((rindx.shape[0]*rindx.shape[1])) + rrc_y[y_arr] = y0[y_rind] + rrc_y = rrc_y.reshape(rindx.shape[0], rindx.shape[1], order = 'C') # reaction rate (molecules/cm3/s) - rr = rrc[0:self.rindx_g.shape[0]]*((rrc_y**self.rstoi_g).prod(axis=1)) + rr = rrc[0:rindx.shape[0]]*((rrc_y**rstoi).prod(axis=1)) rr = rr.reshape(-1, 1) # allow multiplication across multiple columns # loss of reactants - reac_loss_rate = rr*self.rstoi_g # loss values (# molecules/cm3/s) + reac_loss_rate = rr*rstoi # loss values (# molecules/cm3/s) # gain of products - prod_gain_rate = rr*self.pstoi_g # gain values (# molecules/cm3/s) + prod_gain_rate = rr*pstoi # gain values (# molecules/cm3/s) f.write('\n') f.write('Gas-phase reaction fluxes with equation numbers starting at 1 (# molecules/cm3/s):\n') - for i in range(self.rindx_g.shape[0]): - f.write(str('Eq. ' + str(i+1) + ' reac: ' + str(reac_loss_rate[i, 0:self.nreac_g[i]]) + '\n')) - f.write(str('Eq. ' + str(i+1) + ' prod: ' + str(prod_gain_rate[i, 0:self.nprod_g[i]]) + '\n')) + for i in range(rindx.shape[0]): + f.write(str('Eq. ' + str(i+1) + ' reac: ' + str(reac_loss_rate[i, 0:nreac[i]]) + '\n')) + f.write(str('Eq. ' + str(i+1) + ' prod: ' + str(prod_gain_rate[i, 0:nprod[i]]) + '\n')) if (self.eqn_num[1] > 0):# if particle-phase reactions present # particle-phase reactions ------------------------- # tile aqueous-phase reaction rate coefficients - rr_aq = np.tile(rrc[self.rindx_aq.shape[0]::], num_asb) + rr_aq = np.tile(rrc[rindx.shape[0]::], num_asb) # prepare for aqueous-phase concentrations - rrc_y = np.ones((self.rindx_aq.shape[0]*self.rindx_aq.shape[1])) - rrc_y[self.y_arr_aq] = y0[self.y_rind_aq] - rrc_y = rrc_y.reshape(self.rindx_aq.shape[0], self.rindx_aq.shape[1], order = 'C') + rrc_y = np.ones((rindx_aq.shape[0]*rindx_aq.shape[1])) + rrc_y[y_arr_aq] = y0[y_rind_aq] + rrc_y = rrc_y.reshape(rindx_aq.shape[0], rindx_aq.shape[1], order = 'C') # reaction rate (molecules/cc/s) - rr = rr_aq*((rrc_y**self.rstoi_aq).prod(axis=1)) + rr = rr_aq*((rrc_y**rstoi_aq).prod(axis=1)) rr = rr.reshape(-1, 1) # allow multiplication across multiple columns # loss of reactants - reac_loss_rate = rr*self.rstoi_aq # prepare loss values + reac_loss_rate = rr*rstoi_aq # prepare loss values # gain of products - prod_gain_rate = rr*self.pstoi_aq # gain values (# molecules/cm3/s) + prod_gain_rate = rr*pstoi_aq # gain values (# molecules/cm3/s) f.write('\n') f.write('Particle-phase reaction fluxes with both size bin numbers and equation numbers starting at 1 (# molecules/cm3/s):\n') for sbi in range(num_asb): # loop through size bins for i in range(self.eqn_num[1]): # loop through equations - f.write(str('size bin ' + str(sbi+1) + ', eq. ' + str(i+1) + ', reac: ' + str(reac_loss_rate[sbi*self.eqn_num[1]+i, 0:self.nreac_aq[i]]) + '\n')) - f.write(str('size bin ' + str(sbi+1) + ', eq. ' + str(i+1) + ', prod: ' + str(prod_gain_rate[sbi*self.eqn_num[1]+i, 0:self.nprod_aq[i]]) + '\n')) + f.write(str('size bin ' + str(sbi+1) + ', eq. ' + str(i+1) + ', reac: ' + str(reac_loss_rate[sbi*self.eqn_num[1]+i, 0:nreac_aq[i]]) + '\n')) + f.write(str('size bin ' + str(sbi+1) + ', eq. ' + str(i+1) + ', prod: ' + str(prod_gain_rate[sbi*self.eqn_num[1]+i, 0:nprod_aq[i]]) + '\n')) if (self.wall_on == 1): # include fluxes of trouble components to wall if wall is considered @@ -174,8 +174,7 @@ def ode_brk_err_mess(y0, neg_names, rrc, num_comp, # saturation vapour pressure on wall (# molecules/cm3 (air)) # note, just using the top rows of Psat and act_coeff # as do not need the repetitions over size bins - - if (sum(sum(self.Cw > 0.)) > 0.): + if (any(self.Cw > 0.)): Csit = self.Psat[0, neg_comp_indx].reshape(1, -1)*(Csit[neg_comp_indx].reshape(1, -1)/self.Cw[:, neg_comp_indx])*act_coeff[0, neg_comp_indx].reshape(1, -1) # rate of transfer (# molecules/cm3/s), note sum over wall bins dd_trouble = np.sum((-1.*self.kw[:, neg_comp_indx]*(y0[neg_comp_indx].reshape(1, -1)-Csit)), axis=0) diff --git a/PyCHAM/ode_solv.py b/PyCHAM/ode_solv.py index 045f3553..114dac6b 100755 --- a/PyCHAM/ode_solv.py +++ b/PyCHAM/ode_solv.py @@ -1,27 +1,27 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''solution of ODEs, generated by eqn_pars.py''' # module to solve system of ordinary differential equations (ODEs) using solve_ivp of Scipy -# File Created at 2024-11-25 13:30:41.245012 +# File Created at 2024-11-05 15:02:34.901420 import numpy as np import scipy.sparse as SP @@ -31,7 +31,9 @@ def ode_solv(y, integ_step, rrc, Cinfl_now, rowvals, colptrs, num_comp, num_sb, - act_coeff, core_diss, kelv_fac, kimt, num_asb, + act_coeff, jac_wall_indx, + core_diss, kelv_fac, kimt, num_asb, + jac_part_indx, jac_extr_indx, jac_mod_len, jac_part_hmf_indx, rw_indx, N_perbin, jac_part_H2O_indx, H2Oi, self): @@ -75,15 +77,14 @@ def ode_solv(y, integ_step, rrc, # self.Psat - pure component saturation vapour pressures (# molecules/cm3) # self.Cw - effective absorbing mass concentration of wall (# molecules/cm3) # act_coeff - activity coefficient of components - # self.jac_wall_indxn - index of inputs to Jacobian by wall partitioning + # jac_wall_indx - index of inputs to Jacobian by wall partitioning # self.seedi - index of seed material # core_diss - dissociation constant of seed material # kelv_fac - kelvin factor for particles - # kimt - mass transfer coefficients for gas-particle - # partitioning (s) and gas-wall partitioning (/s) + # kimt - mass transfer coefficients for gas-particle partitioning (s) and gas-wall partitioning (/s) # num_asb - number of actual size bins (excluding wall) - # self.jac_part_indxn - index for sparse Jacobian for particle influence - # self.jac_extr_indx - index for sparse Jacobian for air extraction influence + # jac_part_indx - index for sparse Jacobian for particle influence + # jac_extr_indx - index for sparse Jacobian for air extraction influence # self.rindx_aq - index of aqueous-phase reactants # self.eqn_num - number of gas- and aqueous-phase reactions # jac_mod_len - modification length due to high fraction of component(s) @@ -91,7 +92,7 @@ def ode_solv(y, integ_step, rrc, # jac_part_hmf_indx - index of Jacobian affected by water # in the particle phase # rw_indx - indices of rows affected by water in particle phase - # N_perbin - number concentration of particles per size bin (#/cm3) + # N_perbin - number concentration of particles per size bin (#/cc) # jac_part_H2O_indx - sparse Jacobian indices for the effect of # particle-phase water on all other components # H2Oi - index for water @@ -115,8 +116,7 @@ def dydt(t, y): # define the ODE(s) # ensure y is correct shape if (y.shape[1] > 1): y = y[:, 0].reshape(-1, 1) - # empty array to hold rate of change per component - # (this is the returned value from dydt) + # empty array to hold rate of change per component (this is the returned value from dydt) dd = np.zeros((y.shape[0], 1)) # gas-phase reactions ------------------------- @@ -142,48 +142,22 @@ def dydt(t, y): # define the ODE(s) # account for components with continuous gas-phase influx dd[[self.con_infl_indx], 0] += Cinfl_now[:, 0] - - # gas-particle partitioning----------------- - # transform component concentrations in particles and walls - # into size bins in rows, components in columns - ymat = (y[num_comp::, 0]).reshape(num_sb, num_comp) - - # for particles, force all components in bins with no particle to zero - ymat[0:num_asb, :][N_perbin[:, 0] == 0, :] = 0 - - # for particles, calculate total particle-phase concentration per size bin (# molecules/cm3 (air)) - csum = ((ymat[0:num_asb, :].sum(axis=1)-ymat[0:num_asb, self.seedi].sum(axis=1))+((ymat[0:num_asb, self.seedi]*core_diss).sum(axis=1)).reshape(-1)).reshape(-1, 1) - # tile total particle-phase concentration over components (# molecules/cm3 (air)) - csum = np.tile(csum, [1, num_comp]) - # size bins with contents - isb = (csum[0:num_asb, 0] > 0.) - - # container for gas-phase concentrations at particle surface - Csit = np.zeros((num_sb, num_comp)) + # account for continuous extraction of chamber air + df_indx = np.ones((dd.shape[0])).astype('int') # index for estimating dilution factors + df_indx[H2Oi::num_comp] = 0 # water diluted in water solver + df_indx[num_comp*(num_sb-self.wall_on+1)::] = 0 # cannot dilute what is on wall + df_indx = df_indx==1 # transform to Boolean array + dd[df_indx, 0] -= y[df_indx, 0]*1.*self.dil_fac_now - # mole fractions of components at particle surface - Csit[0:num_asb, :][isb, :] = (ymat[0:num_asb, :][isb, :]/ - csum[0:num_asb, :][isb, :]) - - # gas-phase concentration of components at - # particle surface (# molecules/cm3 (air)) - Csit[0:num_asb, :][isb, :] = Csit[0:num_asb, :][isb, :]*self.Psat[0:num_asb, :][isb, :]*kelv_fac[isb]*act_coeff[0:num_asb, :][isb, :] - # partitioning rate (# molecules/cm3/s) - dd_all = kimt[0:num_asb, :]*(y[0:num_comp, 0].reshape(1, -1)-Csit[0:num_asb, :]) - # gas-phase change - dd[0:num_comp, 0] -= dd_all.sum(axis=0) - # particle change - dd[num_comp:num_comp*(num_asb+1), 0] += (dd_all.flatten()) dd = (dd[:, 0]).reshape(num_sb+1, num_comp) # force all components in size bins with no particle to zero if (num_asb > 0): dd[1:num_asb+1, :][N_perbin[:, 0] == 0, :] = 0 - # return to array, note that consistent with the - # solve_ivp manual, this ensures dd is + # return to array, note that consistent with the solve_ivp manual, this ensures dd is # a vector rather than matrix, since y0 is a vector dd = dd.flatten() - nzindx = dd != 0. + #import ipdb; ipdb.set_trace() return (dd) def jac(t, y): # define the Jacobian @@ -201,7 +175,7 @@ def jac(t, y): # define the Jacobian y = y.reshape(-1, 1) # elements of sparse Jacobian matrix - data = np.zeros((33040+jac_mod_len)) + data = np.zeros((118)) for i in range(self.rindx_g.shape[0]): # gas-phase reaction loop # reaction rate (# molecules/cm3/s) @@ -215,69 +189,10 @@ def jac(t, y): # define the Jacobian data[self.jac_indx_g[i, 0:self.njac_g[i, 0]]] += jac_coeff - # gas-particle partitioning - part_eff = np.zeros((13820)) - if (sum(N_perbin[:, 0]) > 0.): # if any particles present - part_eff[0:6910:2] = -kimt[0:num_asb, :].sum(axis=0) # effect of gas on gas - - # empty array for any particle-on-gas and particle-on-particle effects on water in the particle-phase for rows of Jacobian - part_eff_rw = np.zeros((len(jac_part_hmf_indx))) - # empty array for any particle-on-gas and particle-on-particle effects of water in the particle-phase on non-water components in the particle-phase for columns of Jacobian - part_eff_cl = np.zeros((len(jac_part_H2O_indx))) - # starting index for jacobian row inputs for effect on water - sti_rw = 0 - - # transform particle phase concentrations into - # size bins in rows, components in columns - ymat = (y[num_comp:num_comp*(num_asb+1), 0]).reshape(num_asb, num_comp) - ymat[N_perbin[:, 0] == 0, :] = 0 # ensure zero components where zero particles - # total particle-phase concentration per size bin (molecules/cm3 (air)) - csum = ymat.sum(axis=1)-ymat[:, self.seedi].sum(axis=1)+(ymat[:, self.seedi]*core_diss).sum(axis=1) - - # effect of particle on gas - for isb in range(int(num_asb)): # size bin loop - if (csum[isb] > 0): # if components present in this size bin - # effect of gas on particle - part_eff[1+isb:num_comp*(num_asb+1):num_asb+1] = +kimt[isb, :] - # start index - sti = int((num_asb+1)*num_comp+isb*(num_comp*2)) - # diagonal index - diag_indxg = sti+np.arange(0, num_comp*2, 2).astype('int') - diag_indxp = sti+np.arange(1, num_comp*2, 2).astype('int') - # prepare for diagonal (component effect on itself) - diag = kimt[isb, :]*self.Psat[0, :]*act_coeff[0, :]*kelv_fac[isb, 0]*(-(csum[isb]-ymat[isb, :])/(csum[isb]**2.)) - # implement to part_eff - part_eff[diag_indxg] -= diag - part_eff[diag_indxp] += diag - - if (rw_indx[isb] > -1): # if water in this size bin - # prepare for row(s) (particle-phase non-water component effects on water in particle phase) - rw = kimt[isb, rw_indx[isb]]*self.Psat[0, rw_indx[isb]]*act_coeff[0, rw_indx[isb]]*kelv_fac[isb, 0]*(-(-ymat[isb, rw_indx[isb]])/(csum[isb]**2.)) - # indices - indxg = sti_rw+np.arange(0, ((num_comp-1)*2), 2).astype('int') - indxp = sti_rw+np.arange(1, ((num_comp-1)*2), 2).astype('int') - # implement to part_eff_rw - part_eff_rw[indxg] -= rw - part_eff_rw[indxp] += rw - - # prepare for column(s) (particle-phase water effect on non-water in particle phase) - #cl = kimt[isb, :]*self.Psat[0, :]*act_coeff[0, :]*kelv_fac[isb, 0]*(-(-ymat[isb, :])/(csum[isb]**2.)) - #cl = np.zeros((num_comp)) - # remove water - #cl = np.concatenate((cl[0:H2Oi], cl[H2Oi+1::])) - #indxg = sti_rw+np.arange(0, (num_comp-1)).astype('int') - #indxp = sti_rw+np.arange((num_comp-1), (num_comp-1)*2).astype('int') - # implement to part_eff_cl - #part_eff_cl[indxg] -= cl - #part_eff_cl[indxp] += cl - - # starting index update - sti_rw += (num_comp-1)*2 - - data[self.jac_part_indxn] += part_eff # diagonal - data[jac_part_hmf_indx] += part_eff_rw # rows - #data[jac_part_H2O_indx] += part_eff_cl # columns + data[jac_extr_indx] -= 1.*self.dil_fac_now + Cinfl_gr_zero = Cinfl_now[:, 0] > 0. # influxes over zero + data[self.jac_cont_infl_indx][Cinfl_gr_zero] += Cinfl_now[Cinfl_gr_zero, 0]/(y[self.con_infl_indx, 0][Cinfl_gr_zero]) # create Jacobian j = SP.csc_matrix((data, rowvals, colptrs)) @@ -285,13 +200,13 @@ def jac(t, y): # define the Jacobian # set ODE solver tolerances atol = 0.001 - rtol = 0.001 + rtol = 0.0001 self.ode_cnt = 0 # check for underflow issues # reaction rate coefficient calculation #rrc_y = np.ones((self.rindx_g.shape[0]*self.rindx_g.shape[1])) - #rrc_y[self.y_arr_g] = y[self.rindx_g] + #rrc_y[self.y_arr_g] = y[self.y_rindx_g] #rrc_y = rrc_y.reshape(self.rindx_g.shape[0], self.rindx_g.shape[1], order = 'C') # reaction rate coefficient zeroed wherever product of reactant concentrations is zero (including where underflow causes zero, thereby preventing underflows breaking the solver which appears to be an issue on less powerful machines such as HP Spectre Folio) (/s) #rrc[((rrc_y**self.rstoi_g).prod(axis=1)) == 0.0] = 0. @@ -299,16 +214,13 @@ def jac(t, y): # define the Jacobian # call on the ODE solver, note y contains the initial condition(s) (molecules/cm3 (air)) and must be 1D even though y in dydt and jac has shape (number of elements, 1) sol = solve_ivp(dydt, [0, integ_step], y, atol = atol, rtol = rtol, method = 'BDF', t_eval = [integ_step], vectorized = True, jac = jac) - if (sol.status == -1): # if integration step failed, then we want to reduce the time step and try again - y[0] = -1.e6 - else: - # force all components in size bins with no particle to zero - y = np.squeeze(sol.y) - y = y.reshape(num_sb+1, num_comp) - if (num_asb > 0): - y[1:num_asb+1, :][N_perbin[:, 0] == 0, :] = 0 - # return to array - y = y.flatten() - + # force all components in size bins with no particle to zero + y = np.squeeze(sol.y) + y = y.reshape(num_sb+1, num_comp) + if (num_asb > 0): + y[1:num_asb+1, :][N_perbin[:, 0] == 0, :] = 0 + # return to array + y = y.flatten() + # return concentration(s) and time(s) following integration return(y, sol.t) diff --git a/PyCHAM/ode_solv_wat.py b/PyCHAM/ode_solv_wat.py index 11787148..8fca7ba7 100755 --- a/PyCHAM/ode_solv_wat.py +++ b/PyCHAM/ode_solv_wat.py @@ -1,25 +1,24 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''solution of ODEs for water gas-particle partitioning''' # module to solve system of ordinary differential equations (ODEs) using solve_ivp of Scipy @@ -30,9 +29,10 @@ # define function def ode_solv(y, integ_step, Cinfl_now, rowvals, colptrs, num_comp, num_sb, - act_coeff, core_diss, kelv_fac, kimt, num_asb, - jac_mod_len, jac_part_hmf_indx, rw_indx, - N_perbin, jac_part_H2O_indx, H2Oi, self): + act_coeff, jac_wall_indx, + core_diss, kelv_fac, kimt, num_asb, + jac_part_indx,jac_mod_len, + jac_part_hmf_indx, rw_indx, N_perbin, jac_part_H2O_indx, H2Oi, self): # inputs: ------------------------------------- # y - initial concentrations (molecules/cm3) @@ -48,11 +48,13 @@ def ode_solv(y, integ_step, Cinfl_now, # self.wall_on - flag saying whether to include wall partitioning # self.Psat - pure component saturation vapour pressures (# molecules/cm3) # act_coeff - activity coefficient of components + # jac_wall_indx - index of inputs to Jacobian by wall partitioning # self.seedi - index of seed material # core_diss - dissociation constant of seed material # kelv_fac - kelvin factor for particles # kimt - mass transfer coefficient for gas-particle partitioning (s) # num_asb - number of actual size bins (excluding wall) + # jac_part_indx - index for sparse Jacobian for particle influence # self.eqn_num - number of gas- and aqueous-phase reactions # jac_mod_len - modification length due to high fraction of component(s) # in particle phase @@ -69,8 +71,7 @@ def ode_solv(y, integ_step, Cinfl_now, def dydt(t, y): # define the ODE(s) # inputs: ---------------- - # y - water concentrations (molecules/cm3), note when - # using scipy integrator solve_ivp, + # y - water concentrations (molecules/cm3), note when using scipy integrator solve_ivp, # this should have shape (number of elements, 1) # t - time interval to integrate over (s) # --------------------------------------------- @@ -85,9 +86,9 @@ def dydt(t, y): # define the ODE(s) # check for continuous gas-phase inputs for water if (self.H2Oin == 1): dd[0, 0] += self.Cinfl_H2O_now - # check for continuous dilution - if (self.dil_fac_H2O_now > 0): - dd[0:num_sb+1, 0] -= y[0:num_sb+1, 0]*self.dil_fac_H2O_now + # check for continuous dilution of chamber + if (self.dil_fac_now > 0): + dd[0:num_sb+1, 0] -= y[0:num_sb+1, 0]*self.dil_fac_now # gas-particle partitioning----------------- @@ -96,8 +97,7 @@ def dydt(t, y): # define the ODE(s) ymat[:, H2Oi] = y[1::, 0] # total particle-phase concentration per size bin (# molecules/cm3 (air)) - csum = ((ymat.sum(axis=1)-ymat[:, self.seedi].sum(axis=1))+(( - ymat[:, self.seedi]*core_diss).sum(axis=1)).reshape(-1)).reshape(-1, 1) + csum = ((ymat.sum(axis=1)-ymat[:, self.seedi].sum(axis=1))+((ymat[:, self.seedi]*core_diss).sum(axis=1)).reshape(-1)).reshape(-1, 1) isb = (csum[:, 0] != 0.) # indices of size bins with contents if (any(isb)): # if particle-phase components present @@ -176,16 +176,14 @@ def jac(t, y): # define the Jacobian return(j) - # set ODE solver (integration) tolerances atol = 1.e-4 rtol = 1.e-5 # isolate just the water concentrations y_w = y[H2Oi:num_comp*(num_asb+1):num_comp] - - # transform particle phase concentrations into size bins in - # rows and components in columns + + # transform particle phase concentrations into size bins in rows and components in columns ymat = (y[num_comp:num_comp*(num_asb+1)]).reshape(num_asb, num_comp) # force all components in size bins with no particle to zero ymat[N_perbin[:, 0] == 0, :] = 0. @@ -193,21 +191,19 @@ def jac(t, y): # define the Jacobian # call on the ODE solver, note y contains the initial condition(s) (molecules/cm3 (air)) # and must be 1D even though y in dydt and jac has shape (number of elements, 1) # as stated in GMD paper, BDF method used as this known to deal with stiff problems well - sol = solve_ivp(dydt, [0, integ_step], y_w, atol = atol, rtol = rtol, - method = 'Radau', t_eval = [integ_step], vectorized = True, jac = jac) + sol = solve_ivp(dydt, [0, integ_step], y_w, atol = atol, rtol = rtol, method = 'Radau', t_eval = [integ_step], vectorized = True, jac = jac) # force all components in size bins with no particle to zero y_w = np.squeeze(sol.y) - y_w = y_w.reshape(num_asb+1, 1) if (num_asb > 0): y_w[1:num_asb+1, 0][N_perbin[:, 0] == 0] = 0. # return to array y_w = y_w.flatten() - + # incorporate new water concentrations (molecules/cm3) # implement new water gas- and particle-phase concentrations (molecules/cm3 (air)) y[H2Oi:num_comp*((num_sb-self.wall_on)+1):num_comp] = y_w - + # return concentration(s) and time(s) following integration - return(y, sol.t) + return(y, sol.t) \ No newline at end of file diff --git a/PyCHAM/ode_updater.py b/PyCHAM/ode_updater.py index 28fa4dbf..94c1ee12 100755 --- a/PyCHAM/ode_updater.py +++ b/PyCHAM/ode_updater.py @@ -1,25 +1,24 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''updates integration constants and calls ODE solver''' # constants for the integration of the relevant ODEs are updated # at intervals and passed to the ODE solver to obtain solutions @@ -44,6 +43,7 @@ if os.path.exists('ode_solv'): # remove any bad functions os.remove(ode_solv) import ode_solv_wat +import dydt_rec import importlib import save import time @@ -55,18 +55,20 @@ def ode_updater(y, H2Oi, Pnow, Jlen, nrec_steps, - siz_str, num_sb, num_comp, + siz_str, num_sb, num_comp, seed_name, seedx, core_diss, mfp, therm_sp, accom_coeff, y_mw, surfT, R_gas, NA, - x, Varr, act_coeff, Cfactor, rowvals, colptrs, Vbou, - N_perbin, Vol0, rad0, np_sum, new_partr, - nuci, coag_on, inflectDp, pwl_xpre, + x, Varr, act_coeff, Cfactor, rowvals, + colptrs, jac_wall_indx, jac_part_indx, jac_extr_indx, Vbou, + N_perbin, Vol0, rad0, np_sum, new_partr, nucv1, nucv2, + nucv3, nuci, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, chamR, McMurry_flag, p_char, e_field, - injectt, inj_indx, Ct, lowsize, + injectt, inj_indx, Ct, pmode, pconc, pconct, mean_rad, lowsize, uppsize, std, rbou, MV, - diff_vol, DStar_org, corei, ser_H2O, - rbou00, ub_rad_amp, indx_plot, - wat_hist, NOi, + partit_cutoff, diff_vol, DStar_org, corei, ser_H2O, + sav_nam, space_mode, + rbou00, ub_rad_amp, indx_plot, comp0, rel_SMILES, + wat_hist, Pybel_objects, pcont, NOi, HO2i, NO3i, z_prt_coeff, tot_in_res, Compti, tot_in_res_indx, chamSA, chamV, tempt_cnt, self, vol_Comp, volP): @@ -82,13 +84,10 @@ def ode_updater(y, H2Oi, # self.nreac_g - number of reactants per equation # self.nprod_g - number of products per equation # self.jac_stoi_g - stoichiometries relevant to Jacobian - # self.njac_g - number of elements of Jacobian affected per - # equation - # self.jac_den_indx_g - index of denominator components for - # Jacobian + # self.njac_g - number of elements of Jacobian affected per equation + # self.jac_den_indx_g - index of denominator components for Jacobian # self.jac_indx_g - index of Jacobian affected per equation - # self.RO2_indx - index of components in alkyl peroxy radical - # list + # self.RO2_indx - index of components in alkyl peroxy radical list # self.RO_indx - index of components in alkoxy radical list # H2Oi - index of water # self.TEMP - temperature in chamber (K) @@ -100,22 +99,20 @@ def ode_updater(y, H2Oi, # self.lat - latitude of experiment (degrees) # self.lon - longitude of experiment (degrees) # self.af_path - path to actinic flux values - # self.dayOfYear - number of days since 31st December - # experiment held on + # self.dayOfYear - number of days since 31st December experiment held on # self.photo_path - path to file with absorption cross-sections # and quantum yields # Jlen - number of photochemical reactions - # self.con_infl_C - influx of components with continuous - # influx (# molecules/cm3/s) + # self.con_infl_C - influx of components with continuous influx (# molecules/cm3/s) # nrec_step - number of recording steps - # self.dydt_vst - dictionary for holding change tendencies of - # specified components + # self.dydt_vst - dictionary for holding change tendencies of specified + # components # siz_str - the size structure # num_sb - number of particle size bins # num_comp - number of components # self.seedi - index of components comprising seed material - # self.seed_name - names of components comprising seed particles - # self.seedx - mole ratio of components comprising seed material + # seed_name - names of components comprising seed particles + # seedx - mole ratio of components comprising seed material # core_diss - dissociation constant of seed # self.Psat - pure component saturation vapour pressure # (# molecules/cm3 (air)) @@ -130,16 +127,14 @@ def ode_updater(y, H2Oi, # Varr - particle volume (um3) # therm_sp - thermal speed (m/s) # act_coeff - activity coefficient - # self.Cw - effective absorbing mass of wall (# molecules/cm3 - # (air)) + # self.Cw - effective absorbing mass of wall (# molecules/cm3 (air)) # self.kw - gas-wall mass transfer coefficient (/s) - # Cfactor - conversion factor for concentrations (ppb/# - # molecules/cm3) + # Cfactor - conversion factor for concentrations (ppb/# molecules/cm3) # self.tf - transmission factor for natural sunlight # self.light_ad - marker for whether to adapt time interval for # changing natural light intensity - # self.y_arr_g - index for arranging concentrations into matrix - # that allows reaction rate coefficient calculation + # self.y_arr_g - index for arranging concentrations into matrix that + # allows reaction rate coefficient calculation # self.y_rind_g - index for the concentration array that # allows reaction rate coefficient calculation # self.uni_y_rind_g - unique index of reactants @@ -148,8 +143,8 @@ def ode_updater(y, H2Oi, # self.uni_y_pind_g - unique index of products # self.reac_co_gl - column indices for sparse matrix of reaction # losses - # self.prod_col_g - column indices for sparse matrix of - # production gains + # self.prod_col_g - column indices for sparse matrix of production + # gains # self.rstoi_flat_g - 1D array of reactant stoichiometries per # equation # self.pstoi_flat_g - 1D array of product stoichiometries per @@ -162,12 +157,12 @@ def ode_updater(y, H2Oi, # colptrs - indices of rowvals corresponding to each column of # the Jacobian # self.wall_on - marker for whether wall partitioning turned on - # self.jac_wall_indx - index of inputs to Jacobian from wall + # jac_wall_indx - index of inputs to Jacobian from wall # partitioning - # self.jac_part_indx - index of inputs to Jacobian from particle + # jac_part_indx - index of inputs to Jacobian from particle # partitioning - # self.jac_extr_indx - index of inputs to Jacobian from - # extraction of chamber air + # jac_extr_indx - index of inputs to Jacobian from extraction + # of chamber air # Vbou - volume boundary of size bins (um3) # N_perbin - number concentration of particles per size bin # (# particles/cm3 (air)) @@ -176,35 +171,31 @@ def ode_updater(y, H2Oi, # np_sum - number concentration of newly nucleated particles # (#/cc (air)) # new_partr - radius of newly nucleated particles (cm) - # self.nucv1, v2, v3 - nucleation parameters + # nucv1, v2, v3 - nucleation parameters # nuci - index of nucleating component - # self.nuc_comp - the nucleating component - # self.nuc_ad - marker for whether to reduce time step to allow + # nuc_comp - the nucleating component + # nuc_ad - marker for whether to reduce time step to allow # for accurate capture of nucleation # self.RH - relative humidities (fraction 0-1) - # self.RHt - times through experiment at which relative - # humidities reached (s) + # self.RHt - times through experiment at which relative humidities reached (s) # coag_on - whether coagulation to be modelled - # inflectDp - particle diameter at which wall loss inflection - # occurs (m) + # inflectDp - particle diameter at which wall loss inflection occurs (m) # pwl_xpre - x value preceding inflection point # pwl_xpro - x value proceeding inflection point # inflectk - deposition rate at inflection (/s) # chamR - spherical-equivalent radius of chamber (m2) - # McMurry_flag - marker for treament of particle deposition to - # walls + # McMurry_flag - marker for treament of particle deposition to walls # p_char - average number of charges per particle (/particle) # e_field - average electric field inside chamber (g.m/A.s3) # injectt - time of injection of components (s) - # inj_indx - index of components being instantaneously injected - # after experiment start + # inj_indx - index of components being instantaneously injected after + # experiment start # Ct - concentration(s) (ppb) of component(s) injected # instantaneously after experiment start - # self.pmode - whether number size distributions expressed as modes - # or explicitly - # self.pconc - concentration of injected particles (#/cm3 (air)) - # self.pconct - times of particle injection (s) - # self.mean_rad - mean radius for particle number size + # pmode - whether number size distributions expressed as modes or explicitly + # pconc - concentration of injected particles (#/cc (air)) + # pconct - times of particle injection (s) + # mean_rad - mean radius for particle number size # distribution (um) # lowsize - lower size bin boundary (um) # uppsize - upper size bin boundary (um) @@ -219,10 +210,8 @@ def ode_updater(y, H2Oi, # self.pstoi_aq - stoichiometry of products for aqueous-phase # self.nreac_aq - number of reactants per aqueous-phase reaction # self.nprod_aq - number of products per aqueous-phase reaction - # self.jac_stoi_aq - stoichiometry for Jacobian for - # aqueous-phase - # self.njac_aq - number of Jacobian elements per - # aqueous-phase reaction + # self.jac_stoi_aq - stoichiometry for Jacobian for aqueous-phase + # self.njac_aq - number of Jacobian elements per aqueous-phase reaction # self.jac_den_indx_aq - index of Jacobian denominators # self.jac_indx_aq - index of Jacobian for aqueous-phase # self.y_arr_aq - y indices for aqueous-phase @@ -239,68 +228,51 @@ def ode_updater(y, H2Oi, # self.rr_arr_aq - aqueous-phase reaction rate indices # self.rr_arr_p_aq - aqueous-phase reaction rate indices # self.eqn_num - number of reactions in gas- and aqueous-phase - # self.partit_cutoff - the product of saturation vapour pressure + # partit_cutoff - the product of saturation vapour pressure # and activity coefficient above which gas-particle - # partitioning assumed negligible (Pa) + # partitioning assumed negligible # diff_vol - diffusion volumes of components according to # Fuller et al. (1969) - # DStar_org - diffusion coefficient of components at initial - # temperature (cm2/s) + # DStar_org - diffusion coefficient of components at initial temperature (cm2/s) # corei - index of core component - # ser_H2O - whether to serialise the gas-particle partitioning - # of water - # self.C_p2w - concentration of components on the wall due to - # particle deposition to wall (# molecules/cm3) + # ser_H2O - whether to serialise the gas-particle partitioning of water + # self.C_p2w - concentration of components on the wall due to particle + # deposition to wall (# molecules/cm3) # the following inputs are used only for the saving module: # self.sch_name - path to chemical scheme - # self.sav_nam - name of folder to save in + # sav_nam - name of folder to save in # self.comp_namelist - chemical scheme name of components # self.dydt_trak - name of components to track change tendencies + # space_mode - type of spacing used in particle size distribution # rbou00 - original particle size bin bounds # ub_rad_amp - amplificatin factor for upper bin size bound - # indx_plot - indices of components to plot the gas-phase - # temporal profile of - # self.comp0 - names of components to plot the gas-phase temporal - # profile of + # indx_plot - indices of components to plot the gas-phase temporal profile of + # comp0 - names of components to plot the gas-phase temporal profile of # self.inname - path to model variables file - # self.rel_SMILES - SMILES strings of components in chemical - # scheme - # self.Psat_Pa_rec - pure component saturation vapour pressures - # (Pa) at 298.15 K - # self.Psat_Pa - pure component saturation vapour pressures (Pa) - # at starting temperature in chamber + # rel_SMILES - SMILES strings of components in chemical scheme + # self.Psat_Pa_rec - pure component saturation vapour pressures (Pa) at 298.15 K + # self.Psat_Pa - pure component saturation vapour pressures (Pa) at starting temperature in chamber # self.OC - oxygen to carbon ratio of components - # wat_hist - flag for history of particle-phase with respect to - # water partitioning, - # where 0 is dry (therefore on the deliquescence curve) - # and 1 is wet + # wat_hist - flag for history of particle-phase with respect to water partitioning, + # where 0 is dry (therefore on the deliquescence curve) and 1 is wet # (therefore on the efflorescence curve) - # self.Pybel_objects - the pybel objects for components - # self.pcont - flag for whether particle injection continuous or - # instantaneous + # Pybel_objects - the pybel objects for components + # pcont - flag for whether particle injection continuous or instantaneous # self.dil_fac - chamber dilution factor (fraction of chamber/s) # NOi - NO index # HO2i - HO2 index # NO3i - NO3 index - # z_prt_coeff - fraction of total gas-particle partitioning - # coefficient - # below which partitioning to a particle size bin is - # treated as zero, + # z_prt_coeff - fraction of total gas-particle partitioning coefficient + # below which partitioning to a particle size bin is treated as zero, # e.g. because surface area of that size bin is tiny # self.con_C_indx - index of components with constant # gas-phase concentration - # self.seed_eq_wat - whether seed particles to be equilibrated - # with water prior to ODE solver - # self.Vwat_inc - whether suppled seed particle volume contains - # equilibrated water - # tot_in_res - record of total input of injected components - # (ug/m3) - # Compti - index for total injection record for instantaneously - # injected components - # self.cont_inf_reci - index of components with continuous - # influx in record - # self.con_infl_indx - index of components with continuous - # influx in concentration array + # self.seed_eq_wat - whether seed particles to be equilibrated with water prior to ODE solver + # self.Vwat_inc - whether suppled seed particle volume contains equilibrated water + # tot_in_res - record of total input of injected components (ug/m3) + # Compti - index for total injection record for instantaneously injected components + # self.cont_inf_reci - index of components with continuous influx in record + # self.con_infl_indx - index of components with continuous influx in concentration array # tot_in_res_indx - index of components with recorded influx # chamSA - chamber surface area (m2) # chamV - chamber volume (m3) @@ -309,8 +281,7 @@ def ode_updater(y, H2Oi, # ------------------------------------------------------------ # start timer - if (self.spin_up == 0): # if no spin-up - self.st_time = time.time() + st_time = time.time() step_no = 0 # track number of time steps sumt = 0. # track time through simulation (s) @@ -318,22 +289,18 @@ def ode_updater(y, H2Oi, # counters on updates light_time_cnt = 0 # light time status count gasinj_cnt = 0 # count on injection times of components - if (self.pconct[0, 0] == 0. and len(self.pconct[0, :]) > 1 and - self.pcont[0, 0] == 0): - # count on injection times of particles - seedt_cnt = 1 - self.seedx_tcnt = 1 + if (pconct[0, 0] == 0. and len(pconct[0, :]) > 1 and pcont[0, 0] == 0): + seedt_cnt = 1 # count on injection times of particles else: seedt_cnt = 0 - self.seedx_tcnt = 0 # current status of lights self.light_stat_now = self.light_stat[light_time_cnt] - - # current status of whether injection of particles instantaneous - # or continuous, if not stated assume instantaneous + + # current status of whether injection of particles instantaneous or continuous, + # if not stated assume instantaneous pcontf = 0 - if (self.pconct[0, 0] == 0 and self.pcont[0, 0] == 1): + if (pconct[0, 0] == 0 and pcont[0, 0] == 1): pcontf = 1 infx_cnt = 0 # count on constant gas-phase influx occurrences infx_cnt0 = 0 # remember count at start of integration step @@ -342,44 +309,32 @@ def ode_updater(y, H2Oi, RHt_cnt0 = 0 # remember count at start of integration step conPin_cnt = 0 # count on continuous influx of seed particles conPin_cnt0 = 0 # remember count at start of integration step - # count on recording results, note starting on two because - # results at t=0 already stored + # count on recording results, note starting on two because results at t=0 already stored save_cnt = 2 - # keep count on recording change tendencies, start on 1 because first row - # of dydt is reaction numbers - dydt_cnt = 1 - + # count on time since update to integration initial values/constants last called (s) update_count = 0. y0 = np.zeros((len(y))) # remember initial concentrations (molecules/cm3 (air)) - y0[:] = y[:] - # remember initial particle number concentrations (# particles/cm3) - N_perbin0 = np.zeros((N_perbin.shape[0], N_perbin.shape[1])) - N_perbin0[:, :] = N_perbin[:, :] + N_perbin0 = np.zeros((N_perbin.shape[0], N_perbin.shape[1])) # remember initial particle number concentrations (# particles/cm3) x0 = np.zeros((len(x)))# remember initial particle sizes (um) - x0[:] = x[:] t0 = self.update_stp # remember initial integration step (s) # flag for changing integration time step due to changing initial values ic_red = 0 tnew = self.update_stp # the time to integrate over (s) # fraction of newly injected seed particles pconcn_frac = 0. - # numpy array version of chemical scheme names - self.comp_namelist_np = np.array(self.comp_namelist) + self.comp_namelist_np = np.array(self.comp_namelist) # numpy array version of chemical scheme names # turn off flag for ongoing injection of particles self.pcont_ongoing = 0 - - # find out what to do with the gas-wall partitioning - # coefficient, - # note that self.kw and self.Cw are spread over wall bins in - # rows and components + + # find out what to do with the gas-wall partitioning coefficient, + # note that self.kw and self.Cw are spread over wall bins in rows and components # in columns (the latter spread is done in partit_var_prep.py) if (self.wall_on > 0): if (sum(sum(self.kw == -1)) > 0 ): self.kwf = -1 # Huang et al. 2018 treatment else: - # standard PyCHAM (GMD paper) treatment with - # same gas-wall + # standard PyCHAM (GMD paper) treatment with same gas-wall # partitioning coefficient for all components self.kwf = 0 else: @@ -397,34 +352,29 @@ def ode_updater(y, H2Oi, x, therm_sp, H2Oi, act_coeff, sumt, Pnow, light_time_cnt, Jlen, Cfactor, - Vbou, tnew, + Vbou, tnew, nuc_ad, nucv1, nucv2, nucv3, np_sum, update_count, injectt, gasinj_cnt, - inj_indx, Ct, seedt_cnt, corei, - lowsize, uppsize, x, std, rbou, - infx_cnt, MV, diff_vol, DStar_org, - tempt_cnt, RHt_cnt, nuci, - t0, pcontf, NOi, HO2i, NO3i, z_prt_coeff, + inj_indx, Ct, pmode, pconc, pconct, seedt_cnt, mean_rad, corei, + seed_name, seedx, lowsize, uppsize, rad0, x, std, rbou, + infx_cnt, MV, partit_cutoff, diff_vol, DStar_org, + tempt_cnt, RHt_cnt, Pybel_objects, nuci, + nuc_comp, t0, pcont, pcontf, NOi, HO2i, NO3i, z_prt_coeff, tot_in_res, Compti, tot_in_res_indx, chamSA, chamV, wat_hist, self, vol_Comp, volP) import ode_solv - import dydt_rec importlib.reload(ode_solv) # import most recent version importlib.reload(ode_solv_wat) # import most recent version importlib.reload(dydt_rec) # import most recent version - + while (self.tot_time-sumt) > (self.tot_time/1.e10): - # remembering variables at the start of the - # integration step ----------------------------------- - # remember initial concentrations (# molecules/cm3 (air)) - y0[:] = y[:] - # remember initial particle number concentration (# particles/cm3) - N_perbin0[:] = N_perbin[:] + # remembering variables at the start of the integration step ------------------------------------------ + y0[:] = y[:] # remember initial concentrations (# molecules/cm3 (air)) + N_perbin0[:] = N_perbin[:] # remember initial particle number concentration (# particles/cm3) x0[:] = x[:] # remember initial particle sizes (um) temp_now0 = temp_now # remember temperature (K) - # remember water history flag at start of integration step - wat_hist0 = wat_hist + wat_hist0 = wat_hist # remember water history flag at start of integration step RH0 = RHn # relative humidity at start of integration step Pnow0 = Pnow # pressure (Pa) @@ -437,48 +387,71 @@ def ode_updater(y, H2Oi, light_time_cnt0 = light_time_cnt conPin_cnt0 = conPin_cnt - # ------------------------------------------------------------ + # -------------------------------------------------------------------------------------------------------------------- + - # flag for stability in gas-particle partitioning for solver while loop - gpp_stab = 0 - # flag for stability in gas-particle partitioning for time interval reset - stab_red = 0 + gpp_stab = 0 # flag for stability in gas-particle partitioning for solver while loop + stab_red = 0 # flag for stability in gas-particle partitioning for time interval reset lin_int = 0 # flag to linearly interpolate changes to chamber t00 = tnew # remember the initial integration step for this integration step (s) save_cntf = 0 # flag for updating count on number of recordings while (gpp_stab != 1): # whilst ode solver flagged as unstable - # if integration interval decreased, reset - # concentrations to those at start of interval + # if integration interval decreased, reset concentrations to those at start of interval if (gpp_stab == -1): y[:] = y0[:] # (# molecules/cm3) + + # for change tendencies, t=0 recording done inside rec_prep + # record any change tendencies of specified components after t=0 + if (len(self.dydt_vst) > 0 and save_cntf == 0): + if ((sumt-(self.save_step*(save_cnt-1)) > -1.e-10)): + + if (sumt-(self.save_step*(save_cnt-1)) > -1.e-10): + dydt_cnt = save_cnt-1 + + # before solving ODEs for chemistry, gas-particle partitioning and gas-wall partitioning, + # estimate and record any change tendencies (# molecules/cm3/s) resulting from these processes + if (self.testf != 5): + self = dydt_rec.dydt_rec(y, rrc, dydt_cnt, num_sb, num_comp, core_diss, kelv_fac, kimt, act_coeff, dydt_erh_flag, H2Oi, wat_hist, pconc, self) # record output if on the first attempt at solving this time interval, # note that recording here in this way means we include any # instantaneous changes at this time step without interpolation to # smaller instantaneous changes (when interpolation forced due to # instability) - # note also that recording before calling cham_up means that - # any instantaneous - # changes occurring during this upcoming time step are not - # recorded at the very start + # note also that recording before calling cham_up means that any instantaneous + # changes occurring during this upcoming time step are not recorded at the very start # of the time step - if (save_cntf == 0 and (sumt-(self.save_step*(save_cnt-1)) > - -1.e-10) and self.testf != 5): + if (save_cntf == 0 and (sumt-(self.save_step*(save_cnt-1)) > -1.e-10) and self.testf != 5): [trec, yrec, Cfactor_vst, save_cntf, Nres_dry, Nres_wet, - x2, rbou_rec, cham_env] = rec.rec(save_cnt-1, trec, - yrec, Cfactor_vst, y, sumt, num_sb, num_comp, N_perbin, - core_diss, kelv_fac, kimt, act_coeff, Cfactor, Nres_dry, + x2, rbou_rec, cham_env] = rec.rec(save_cnt-1, trec, yrec, + Cfactor_vst, y, sumt, num_sb, num_comp, N_perbin, core_diss, + kelv_fac, kimt, act_coeff, Cfactor, Nres_dry, Nres_wet, x2, x, MV, H2Oi, Vbou, rbou, rbou_rec, cham_env, temp_now, Pnow, tot_in_res, self) # prepare for recording next point save_cnt += 1 - - # aligning time interval with pre-requisites -- - # ensure end of time interval does not surpass - # recording time + + # update chamber variables + [temp_now, Pnow, light_time_cnt, tnew, ic_red, + update_count, Cinfl_now, seedt_cnt, Cfactor, infx_cnt, + gasinj_cnt, DStar_org, y, tempt_cnt, RHt_cnt, N_perbin, x, + pconcn_frac, pcontf, tot_in_res, + self] = cham_up.cham_up(sumt, + Pnow0, light_time_cnt0, + tnew, nuc_ad, nucv1, nucv2, nucv3, np_sum, update_count, + injectt, gasinj_cnt0, inj_indx, Ct, pmode, pconc, pconct, + seedt_cnt0, num_comp, y0, y, N_perbin0, mean_rad, corei, seedx, seed_name, + lowsize, uppsize, num_sb, MV, rad0, x0, std, H2Oi, rbou, + infx_cnt0, Cfactor, diff_vol, + DStar_org, tempt_cnt0, RHt_cnt0, Pybel_objects, nuci, nuc_comp, + y_mw, temp_now0, gpp_stab, t00, x0, pcont, pcontf, Cinfl_now, surfT, + act_coeff, tot_in_res, Compti, self, vol_Comp, volP) + + # aligning time interval with pre-requisites ------------------------- + # ensure end of time interval does not surpass recording time if ((sumt+tnew) > self.save_step*(save_cnt-1)): tnew = (self.save_step*(save_cnt-1))-sumt # temporarily set the update step for operator-split processes @@ -487,51 +460,27 @@ def ode_updater(y, H2Oi, self.update_stp = tnew update_count = 0. ic_red = 1 - + # ensure update to operator-split processes interval not surpassed if (update_count+tnew > self.update_stp): tnew = (self.update_stp-update_count) ic_red = 1 - + # ensure simulation end time not surpassed if (sumt+tnew > self.tot_time): tnew = (self.tot_time-sumt) ic_red = 1 - - # update chamber variables, note this has to come after - # updates to tnew, so that things with influx can - # have the correct time integration applied - [temp_now, Pnow, light_time_cnt, tnew, ic_red, - update_count, Cinfl_now, seedt_cnt, Cfactor, - infx_cnt, gasinj_cnt, DStar_org, y, tempt_cnt, - RHt_cnt, N_perbin, x, - pconcn_frac, pcontf, tot_in_res, - self] = cham_up.cham_up(sumt, - Pnow0, light_time_cnt0, - tnew, np_sum, update_count, - injectt, gasinj_cnt0, inj_indx, Ct, - seedt_cnt0, num_comp, y0, y, N_perbin0, - corei, - lowsize, uppsize, num_sb, MV, x0, std, - H2Oi, rbou, - infx_cnt0, Cfactor, diff_vol, - DStar_org, tempt_cnt0, RHt_cnt0, nuci, - y_mw, temp_now0, gpp_stab, t00, x0, - pcontf, Cinfl_now, surfT, - act_coeff, tot_in_res, Compti, self, vol_Comp, - volP, ic_red) - - # ------------------------------------------------------------ - # if particles and/or wall present - if ((num_sb-self.wall_on) > 0 or self.wall_on > 0): + + # ------------------------------------------------------------------ + + if ((num_sb-self.wall_on) > 0 or self.wall_on > 0): # if particles and/or wall present # update partitioning variables - [kimt, kelv_fac] = partit_var.kimt_calc(y, mfp, num_sb, - num_comp, - accom_coeff, y_mw, surfT, R_gas, temp_now, NA, N_perbin, - x.reshape(1, -1)*1.e-6, therm_sp, H2Oi, act_coeff, 1, + [kimt, kelv_fac] = partit_var.kimt_calc(y, mfp, num_sb, num_comp, accom_coeff, + y_mw, surfT, R_gas, temp_now, NA, N_perbin, + x.reshape(1, -1)*1.e-6, therm_sp, H2Oi, act_coeff, 1, partit_cutoff, Pnow, DStar_org, z_prt_coeff, chamSA, chamV, self) - + # update particle-phase activity coefficients, note the output, # note that if ODE solver unstable, then y resets to y0 via # the cham_up module prior to this call @@ -541,123 +490,53 @@ def ode_updater(y, H2Oi, else: # fillers - kimt = np.zeros((num_sb+self.wall_on, - num_comp)) - kelv_fac = np.zeros(( - num_sb-self.wall_on, 1)) + kimt = np.zeros((num_sb+self.wall_on, num_comp)) + kelv_fac = np.zeros((num_sb-self.wall_on, 1)) dydt_erh_flag = 0 - # reaction rate coefficient going into this - # time step - [rrc, erf, err_mess] = rrc_calc.rrc_calc( - y[H2Oi], temp_now, y, - Pnow, Jlen, y[NOi], y[HO2i], y[NO3i], - sumt, self) + # reaction rate coefficient going into this time step + [rrc, erf, err_mess] = rrc_calc.rrc_calc(y[H2Oi], temp_now, y, + Pnow, Jlen, y[NOi], y[HO2i], y[NO3i], sumt, self) - # if error message from reaction rate - # calculation - if (erf == 1): + if (erf == 1): # if error message from reaction rate calculation yield(err_mess) - - - # for change tendencies, t=0 recording done - # inside rec_prep - # record any change tendencies of specified - # components after t=0, note this is done after - # the call to get reaction rate coefficients - # so that the change tendency given at a - # particular time represents the tendency from - # that time onwards - if (len(self.dydt_vst) > 0): - if ((sumt-(self.save_step*(dydt_cnt-1)) - > -1.e-10)): - - # before solving ODEs for - # chemistry, dilution, - # gas-particle partitioning and - # gas-wall partitioning, - # estimate and record any - # change tendencies (# - # molecules/cm3/s) resulting - # from - # these processes - if (self.testf != 5): - self = dydt_rec.dydt_rec(y, rrc, dydt_cnt, - num_sb, - num_comp, core_diss, kelv_fac, kimt, - act_coeff, dydt_erh_flag, H2Oi, - wat_hist, self) - - # keep count on recording change tendencies - dydt_cnt += 1 - # update Jacobian inputs based on - # particle-phase fractions of components - [rowvalsn, colptrsn, jac_mod_len, - jac_part_hmf_indx, rw_indx, - jac_part_H2O_indx] = jac_up.jac_up( - y[num_comp:num_comp* - ((num_sb-self.wall_on+1))], rowvals, - colptrs, (num_sb-self.wall_on), num_comp, - H2Oi, y[H2Oi], ser_H2O, self) + # update Jacobian inputs based on particle-phase fractions of components + [rowvalsn, colptrsn, jac_part_indxn, jac_mod_len, jac_part_hmf_indx, rw_indx, jac_wall_indxn, + jac_part_H2O_indx] = jac_up.jac_up(y[num_comp:num_comp*((num_sb-self.wall_on+1))], rowvals, + colptrs, (num_sb-self.wall_on), num_comp, jac_part_indx, H2Oi, y[H2Oi], jac_wall_indx, ser_H2O) - - # if water gas-particle partitioning serialised - if (ser_H2O == 1 and (num_sb-self.wall_on) > 0 - and (sum(N_perbin) > 0)): - - # if on the deliquescence curve rather # than the - # efflorescence curve in terms of water # gas-particle partitioning - if (wat_hist == 1): - # flag that water gas-particle - # partitioning solved separately - self.odsw_flag = 1 - - # call on ode solver for water - [y, res_t] = ode_solv_wat.ode_solv(y, - tnew, - Cinfl_now, rowvalsn, colptrsn, - num_comp, - num_sb, act_coeff, core_diss, - kelv_fac, kimt, - (num_sb-self.wall_on), - jac_mod_len, jac_part_hmf_indx, - rw_indx, N_perbin, - jac_part_H2O_indx, H2Oi, self) - + if (ser_H2O == 1 and (num_sb-self.wall_on) > 0 and (sum(N_perbin) > 0)): # if water gas-particle partitioning serialised + # if on the deliquescence curve rather than the + # efflorescence curve in terms of water gas-particle partitioning + if (wat_hist == 1): - - # check on stability of water - # partitioning - if (any(y[H2Oi::num_comp] < 0.)): - - # identify components with negative - # concentrations + # call on ode solver for water + [y, res_t] = ode_solv_wat.ode_solv(y, tnew, + Cinfl_now, rowvalsn, colptrsn, num_comp, + num_sb, act_coeff, jac_wall_indxn, + core_diss, kelv_fac, kimt, (num_sb-self.wall_on), + jac_part_indxn, jac_mod_len, + jac_part_hmf_indx, rw_indx, N_perbin, jac_part_H2O_indx, H2Oi, self) + + if (any(y[H2Oi::num_comp] < 0.)): # check on stability of water partitioning + + # identify components with negative concentrations neg_comp_indx = y < 0. - # transform into components in columns, - # locations in rows - neg_comp_indx = neg_comp_indx.reshape( - num_sb+1, num_comp) - # get component indices with negative - # concentration - neg_comp_indx = np.unique(( - np.where(neg_comp_indx == 1))[1]) - # get chemical scheme names of components - # with negative concentration + # transform into components in columns, locations in rows + neg_comp_indx = neg_comp_indx.reshape(num_sb+1, num_comp) + # get component indices with negative concentration + neg_comp_indx = np.unique((np.where(neg_comp_indx == 1))[1]) + # get chemical scheme names of components with negative concentration neg_names = self.comp_namelist_np[neg_comp_indx] - # isolate just water concentrations - # (molecules/cm3) - y_H2O = y[H2Oi::num_comp] - # sum the negative concentrations and - # convert to absolute value (molecules/cm3) + y_H2O = y[H2Oi::num_comp] # isolate just water concentrations (molecules/cm3) + # sum the negative concentrations and convert to absolute value (molecules/cm3) neg_H2O = np.abs(sum(y_H2O[y_H2O<0.])) - # allow a given fraction of water - # concentrations to be negative - if (neg_H2O/sum( - np.abs(y[H2Oi::num_comp])) > 0. ): + # allow a given fraction of water concentrations to be negative + if (neg_H2O/sum(np.abs(y[H2Oi::num_comp])) > 0. ): gpp_stab = -1 # maintain unstable flag # tell user what's happening @@ -669,67 +548,39 @@ def ode_updater(y, H2Oi, N_perbin, core_diss, kelv_fac, kimt, 0, H2Oi, y, self) yield (str('Error: negative concentrations generated following call to ode_solv_wat module, the program has assumed this is because of a change in chamber condition (e.g. injection of components), and has automatically halved the integration time interval and linearly interpolated any change to chamber conditions supplied by the user. However, the integration time interval has now decreased to ' + str(tnew) + ' seconds, which is assumed too small to be useful, so the program has been stopped. The components with negative concentrations are : ' + str(neg_names) + '. The problem could be too stiff for the solver and the relevant fluxes (change tendencies) have been output to the file ODE_solver_break_relevant_fluxes.txt for your analysis of problem stiffness. You could identify the maximum and minimum fluxes to gain indication of the components and/or processes making the problem stiff. Therefafter you could modify the relevant model variables (supplied by the user) and the chemical scheme (supplied by the user).' )) - # half the update and - # integration time step (s) - # if necessary + # half the update and integration time step (s) if necessary tnew = tnew/2. - # remember that time step temporarily - # reduced due to instability - stab_red = 1 + stab_red = 1 # remember that time step temporarily reduced due to instability continue else: # if acceptable gpp_stab = 1 # change to stable flag - # if solution stable, change stability flag to - # represent this - else: + + else: # if solution stable, change stability flag to represent this gpp_stab = 1 # change to stable flag - else: - # water gas-particle partitioning not solved separately - self.odsw_flag = 0 - # zero partitioning of water to particles - # for integration without + + # zero partitioning of water to particles for integration without # water gas-particle partitioning - # if particles present - if (num_sb > self.wall_on): - kimt[0:num_sb-self.wall_on, - H2Oi] = 0. - - else: - # water gas-particle partitioning not - # solved separately - self.odsw_flag = 0 - + if (num_sb > self.wall_on): # if particles present + kimt[0:num_sb-self.wall_on, H2Oi] = 0. - - # model component concentration changes to - # get new concentrations molecules/cm3 (air)) - try: - [y, res_t] = ode_solv.ode_solv(y, tnew, rrc, + # model component concentration changes to get new concentrations + # (# molecules/cm3 (air)) + [y, res_t] = ode_solv.ode_solv(y, tnew, rrc, Cinfl_now, rowvalsn, colptrsn, num_comp, - num_sb, act_coeff, - core_diss, kelv_fac, kimt, - (num_sb-self.wall_on), - jac_mod_len, jac_part_hmf_indx, rw_indx, - N_perbin, - jac_part_H2O_indx, H2Oi, self) - except: - yield(str('Error: the call to ode_solv.ode_solv in ode_updater.py has been unsuccessful. ode_solv.ode_solv may have reported an error message at the command line. This issue has been observed when values for continuous influx of components are unrealistic or when the time period to integrate over is zero. The time period to integrate over when this message was generated is ' + str(tnew) + ' s, if this is zero or less s, please report the issue on the PyCHAM GitHub page. Otherwise, please check that continuous influx values are reasonable, and if this does not solve the problem, please report an issue on the PyCHAM GitHub page.')) - # if any components set to have constant - # gas-phase concentration - # get index of time for constant components - if any(self.const_compt): - const_comp_tindx = sum(self.const_compt<=sumt)-1 - conCindxn = self.con_C_indx[:, const_comp_tindx] != -1e6 - conCindxn = self.con_C_indx[conCindxn, const_comp_tindx] - y[conCindxn] = y0[conCindxn] # (# molecules/cm3) + num_sb, act_coeff, jac_wall_indxn, + core_diss, kelv_fac, kimt, (num_sb-self.wall_on), + jac_part_indxn, jac_extr_indx, + jac_mod_len, jac_part_hmf_indx, rw_indx, N_perbin, jac_part_H2O_indx, + H2Oi, self) + + # if any components set to have constant gas-phase + # concentration + if (any(self.con_C_indx)): # then keep constant + y[self.con_C_indx] = y0[self.con_C_indx] # (# molecules/cm3) - # if negative, suggests ODE solver instability, - # but could also be numerical - # limits, especially if concentrations are - # relatively - # close to zero, so allow - # some leeway + # if negative, suggests ODE solver instability, but could also be numerical limits, + # especially if concentrations are relatively close to zero, so allow some leeway if (any(y/np.sum(np.abs(y))<-1.e-30)): # identify components with negative concentrations @@ -738,8 +589,7 @@ def ode_updater(y, H2Oi, neg_comp_indx = neg_comp_indx.reshape(num_sb+1, num_comp) # get component indices with negative concentration neg_comp_indx = np.unique((np.where(neg_comp_indx == 1))[1]) - # get chemical scheme names of components with - # negative concentration + # get chemical scheme names of components with negative concentration neg_names = self.comp_namelist_np[neg_comp_indx] # loop through components with negative concentrations @@ -754,14 +604,10 @@ def ode_updater(y, H2Oi, # tell user what's happening yield (str('Note: negative concentrations generated following call to ode_solv module, the program assumes this is because of a change in chamber condition (e.g. injection of components), and will automatically half the integration time interval and linearly interpolate any change to chamber conditions supplied by the user. To stop this the simulation must be cancelled using the Quit button in the PyCHAM graphical user interface. Current integration time interval is ' + str(tnew) + ' seconds')) - # if time step has decreased to unreasonably - # low and solver still unstable then break - if (tnew < 1.e-20): - # estimate gas-phase reaction fluxes - # for all reactions and partitioning - # fluxes for troublesome components + if (tnew < 1.e-20): # if time step has decreased to unreasonably low and solver still unstable then break + # estimate gas-phase reaction fluxes for all reactions and partitioning fluxes for troublesome components ode_brk_err_mess.ode_brk_err_mess(y0, neg_names, rrc, - num_comp, (num_sb-self.wall_on), act_coeff, + num_comp, (num_sb-self.wall_on), Cw, act_coeff, kw, neg_comp_indx, N_perbin, core_diss, kelv_fac, kimt, 1, H2Oi, y, self) @@ -769,191 +615,95 @@ def ode_updater(y, H2Oi, # half the update and integration time step (s) if necessary tnew = tnew/2. - # remember that time step temporarily - # reduced due to instability - stab_red = 1 + stab_red = 1 # remember that time step temporarily reduced due to instability else: # if solution stable, change stability flag to represent this - # account for any partial addition of - # newly injected seed particles - self.pconc[:, seedt_cnt] -= self.pconc[:, seedt_cnt]*pconcn_frac + # account for any partial addition of newly injected seed particles + pconc[:, seedt_cnt] -= pconc[:, seedt_cnt]*pconcn_frac # reset fraction of newly injected seed particles pconcn_frac = 0. gpp_stab = 1 # change to stable flag - # end of integration stability condition section ------ + # end of integration stability condition section ---------------------------- step_no += 1 # track number of steps sumt += tnew # total time through simulation (s) self.sumt += tnew - - # if any gas-phase components constrained - # to observations - if (any(self.obs_comp_i)): + + + if (any(self.obs_comp_i)): # if any components constrained to observations # get observed concentrations now - # loop through components - for ci in range(len(self.obs_comp_i)): - y[self.obs_comp_i[ci]] = np.interp( - sumt, self.obs[:, 0], self.obs[:, ci+1]) - - # dilute particle number following an integration - # time step, e.g. for flow-reactor ----- - # note that concentrations of components inside - # particles (and in the gas-phase) will have been + for ci in range(len(self.obs_comp_i)): # loop through components + y[self.obs_comp_i[ci]] = np.interp(sumt, self.obs[:, 0], self.obs[:, ci+1]) + + # dilute chamber particle number following an integration time step, e.g. for flow-reactor ----- + # note that concentrations of components inside particles (and in the gas-phase) will have been # reduced due to dilution inside the ODE solver - # note self.pp_dil set in def_mod_var and obs_file_open - if (self.dil_fac_now > 0 and self.pp_dil == 1): + if (self.dil_fac_now > 0): N_perbin -= N_perbin*(self.dil_fac_now*tnew) - # if particle size bins present, rebin - if ((num_sb-self.wall_on) > 0): - + if ((num_sb-self.wall_on) > 0): # if particle size bins present # update particle sizes - # if multiple particle size bins present - # containing particles - if (((num_sb-self.wall_on) > 1) and - (any(N_perbin > 1.e-10))): - + if ((num_sb-self.wall_on) > 1) and (any(N_perbin > 1.e-10)): # if multiple particle size bins present containing particles + if (siz_str == 0): # moving centre - (N_perbin, Varr, y, x, redt, t, - bc_red) = mov_cen.mov_cen_main(N_perbin, + (N_perbin, Varr, y, x, redt, t, bc_red) = mov_cen.mov_cen_main(N_perbin, Vbou, num_sb, num_comp, y_mw, x, Vol0, tnew, y0, MV, ic_red, y, res_t, self) if (siz_str == 1): # full-moving - (Varr, x, y[num_comp:(num_comp*( - num_sb-self.wall_on+1))], - N_perbin, Vbou, rbou) = fullmov.fullmov(( - num_sb-self.wall_on), N_perbin, - num_comp, y[num_comp:(num_comp)*( - num_sb-self.wall_on+1)], MV*1.e12, + (Varr, x, y[num_comp:(num_comp*(num_sb-self.wall_on+1))], + N_perbin, Vbou, rbou) = fullmov.fullmov((num_sb-self.wall_on), N_perbin, + num_comp, y[num_comp:(num_comp)*(num_sb-self.wall_on+1)], MV*1.e12, Vol0, Vbou, rbou) - # time since operator-split processes - # last called (s) - update_count += tnew + update_count += tnew # time since operator-split processes last called (s) - # if time met to implement operator-split - # processes - if (update_count >= ( - self.update_stp*9.999999e-1)): - + + # if time met to implement operator-split processes + if (update_count >= (self.update_stp*9.999999e-1)): if (any(N_perbin > 1.e-10)): - # particle-phase - # concentration(s) - # (# molecules/cm3) - Cp = np.transpose(y[num_comp:(num_comp)*( - num_sb-self.wall_on+1)].reshape( - num_sb-self.wall_on, num_comp)) + # particle-phase concentration(s) (# molecules/cm3 (air)) + Cp = np.transpose(y[num_comp:(num_comp)*(num_sb-self.wall_on+1)].reshape(num_sb-self.wall_on, num_comp)) # coagulation - [N_perbin, y[num_comp:(num_comp)*( - num_sb-self.wall_on+1)], x, Gi, eta_ai, - Varr, Vbou, rbou] = coag.coag(self.RH[RHt_cnt], - temp_now, x*1.e-6, + [N_perbin, y[num_comp:(num_comp)*(num_sb-self.wall_on+1)], x, Gi, eta_ai, + Varr, Vbou, rbou] = coag.coag(self.RH[RHt_cnt], temp_now, x*1.e-6, (Varr*1.0e-18).reshape(1, -1), y_mw.reshape(-1, 1), x*1.e-6, Cp, (N_perbin).reshape(1, -1), update_count, (Vbou*1.0e-18).reshape(1, -1), rbou, num_comp, 0, Vol0, rad0, Pnow, 0, - Cp, (N_perbin).reshape(1, -1), - (Varr*1.e-18).reshape(1, -1), + Cp, (N_perbin).reshape(1, -1), (Varr*1.e-18).reshape(1, -1), coag_on, siz_str, self) - - # if particle loss to walls turned on, - # account for this now + + # if particle loss to walls turned on, account for this now if ((McMurry_flag > -1) and (self.wall_on > 0)): - [N_perbin, y[num_comp:(num_comp)*( - num_sb-self.wall_on+1)]] = wallloss.wallloss( + [N_perbin, y[num_comp:(num_comp)*(num_sb-self.wall_on+1)]] = wallloss.wallloss( N_perbin.reshape(-1, 1), - y[num_comp:(num_comp)*( - num_sb-self.wall_on+1)], Gi, eta_ai, + y[num_comp:(num_comp)*(num_sb-self.wall_on+1)], Gi, eta_ai, x*2.e-6, y_mw, - Varr*1.e-18, (num_sb-self.wall_on), - num_comp, temp_now, update_count, - inflectDp, pwl_xpre, pwl_xpro, inflectk, - chamR, McMurry_flag, - 0, p_char, e_field, - (num_sb-self.wall_on), self) - - # if equilibrium gas-particle partitioning turned on - if (self.equi_gtop_partit == 1): - - # note that Cstar is set in cham_up - - # concentrations in gas and particle phase - # (molecules/cm3) of components - Cpg = (y[0:(num_comp)*( - num_sb-self.wall_on+1)].reshape( - (num_sb-self.wall_on+1), num_comp)) - - # total molecular concentration of each - # component (gas+particle) (molecules/cm3), - # note that sum is over size bins - tmc_comp = np.sum(Cpg, axis=0).reshape(1, -1) - # get total molecular concentration of each - # component in ug/m3 - tmc_comp_mc = ((tmc_comp/NA)* - y_mw.reshape(1, -1)*1.e12) - - # starting estimate of condensable fraction of - # each component - fi_est = np.zeros((num_comp)) - - # set condensable fractions of non-volatile - # components to 1 - fi_est[np.squeeze(self.Psat_Pa)==0.] = 1. - - # second estimate of condensable fraction of - # each component at equilibrium (0-1) - se_est = np.squeeze((1+self.Cstar/ - np.sum(fi_est*tmc_comp_mc, axis=1))**-1) - - while (np.abs(sum(fi_est)-sum(se_est))/ - sum(se_est) > 1.e-5): - - # new first estimate (0-1) - fi_est[:] = se_est[:] - - # new second estimate (0-1) - se_est = np.squeeze((1+self.Cstar/ - np.sum(fi_est*tmc_comp_mc, axis=1))**-1) - - # equilibrium concentrations in gas-phase - # (molecules/cm3) - Cpg[0, :] = (1.-se_est)*tmc_comp - # equilibrium concentrations in particle-phase - # (molecules/cm3), note this assumes just one - # particle size bin, so future work needs - # to distribute over size bins - Cpg[1, :] = (se_est)*tmc_comp - # allocate to y array - y[0:((num_comp)*( - num_sb-self.wall_on+1))] = Cpg.flatten() + Varr*1.e-18, (num_sb-self.wall_on), num_comp, temp_now, update_count, + inflectDp, pwl_xpre, pwl_xpro, inflectk, chamR, McMurry_flag, + 0, p_char, e_field, (num_sb-self.wall_on), self) - if (self.nucv1 > 0.): # nucleation + if (nucv1 > 0.): # nucleation - [N_perbin, y, x, Varr, np_sum, - rbou, Vbou] = nuc.nuc(sumt, - np_sum, N_perbin, y, - y_mw.reshape(-1, 1), - num_comp, Varr, x, new_partr, - MV, siz_str, rbou, Vbou, - (num_sb-self.wall_on), self) + [N_perbin, y, x, Varr, np_sum, rbou, Vbou] = nuc.nuc(sumt, np_sum, + N_perbin, y, y_mw.reshape(-1, 1), + num_comp, Varr, x, new_partr, MV, nucv1, nucv2, + nucv3, nuc_comp[0], siz_str, rbou, Vbou, (num_sb-self.wall_on), self) - # reset count that tracks when next - # operator-split should be - # called (s) + # reset count that tracks when next operator-split should be called (s) update_count = 0. - # update the percentage time through simulation - # in the GUI progress bar + # update the percentage time in the GUI progress bar yield (sumt/self.tot_time*100.) - + # if ozone isopleth being made, then store ozone result if (self.testf == 5): @@ -1001,74 +751,36 @@ def ode_updater(y, H2Oi, else: # if O3 close enough to equilibrium - # remember new ozone concentration - # for next set of [NOx] and - # [VOC] values + # remember new ozone concentration for next set of [NOx] and [VOC] values self.O3equil = y[self.O3i] return() # end this call to simulation - # record output at experiment end - if (sumt >= (self.tot_time-self.tot_time/1.e10) and self.testf != 5): + if (sumt >= (self.tot_time-self.tot_time/1.e10) and self.testf != 5): # record output at experiment end - # update chamber variables, note this - # ensures that any changes made - # coincidentally with the experiment end - # are captured + # update chamber variables, note this ensures that any changes made + # coincidentally with the experiment end are captured [temp_now, Pnow, light_time_cnt, tnew, ic_red, update_count, Cinfl_now, seedt_cnt, Cfactor, infx_cnt, gasinj_cnt, DStar_org, y, tempt_cnt, RHt_cnt, N_perbin, x, pconcn_frac, pcontf, tot_in_res, self] = cham_up.cham_up(sumt, Pnow0, light_time_cnt0, - tnew, np_sum, - update_count, - injectt, gasinj_cnt0, inj_indx, Ct, - seedt_cnt0, num_comp, y0, y, N_perbin0, - corei, - lowsize, uppsize, num_sb, MV, x0, std, - H2Oi, rbou, + tnew, nuc_ad, nucv1, nucv2, nucv3, np_sum, update_count, + injectt, gasinj_cnt0, inj_indx, Ct, pmode, pconc, pconct, + seedt_cnt0, num_comp, y0, y, N_perbin0, mean_rad, corei, seedx, seed_name, + lowsize, uppsize, num_sb, MV, rad0, x0, std, H2Oi, rbou, infx_cnt0, Cfactor, diff_vol, - DStar_org, tempt_cnt0, RHt_cnt0, nuci, - y_mw, temp_now0, gpp_stab, t00, x0, - pcontf, Cinfl_now, surfT, - act_coeff, tot_in_res, Compti, self, vol_Comp, - volP, ic_red) + DStar_org, tempt_cnt0, RHt_cnt0, Pybel_objects, nuci, nuc_comp, + y_mw, temp_now0, gpp_stab, t00, x0, pcont, pcontf, Cinfl_now, surfT, + act_coeff, tot_in_res, Compti, self, vol_Comp, volP) - [trec, yrec, Cfactor_vst, save_cnt, Nres_dry, - Nres_wet, + [trec, yrec, Cfactor_vst, save_cnt, Nres_dry, Nres_wet, x2, rbou_rec, cham_env] = rec.rec(save_cnt-1, - trec, yrec, Cfactor_vst, y, sumt, num_sb, - num_comp, N_perbin, core_diss, + trec, yrec, Cfactor_vst, y, sumt, num_sb, num_comp, N_perbin, core_diss, kelv_fac, kimt, act_coeff, Cfactor, Nres_dry, - Nres_wet, x2, x, MV, H2Oi, Vbou, rbou, - rbou_rec, cham_env, temp_now, Pnow, - tot_in_res, self) - - # record final change tendency - # for change tendencies, t=0 recording done - # inside rec_prep - # record any change tendencies of specified - # components after t=0 - - if (len(self.dydt_vst) > 0): - dydt_cnt = len(trec)-1 - - # before solving ODEs for - # chemistry, dilution, - # gas-particle partitioning and - # gas-wall partitioning, - # estimate and record any - # change tendencies (# - # molecules/cm3/s) resulting - # from - # these processes - if (self.testf != 5): - self = dydt_rec.dydt_rec(y, rrc, dydt_cnt, - num_sb, - num_comp, core_diss, kelv_fac, kimt, - act_coeff, dydt_erh_flag, H2Oi, - wat_hist, self) + Nres_wet, x2, x, MV, H2Oi, Vbou, rbou, rbou_rec, + cham_env, temp_now, Pnow, tot_in_res, self) # if time step was temporarily reduced, then reset if (ic_red == 1 or stab_red == 1): @@ -1077,14 +789,14 @@ def ode_updater(y, H2Oi, ic_red = 0 # reset flag stab_red = 0 # reset flag - # remember the gas-phase water concentration from - # previous integration step (# molecules/cm3) + # remember the gas-phase water concentration from previous + # integration step (# molecules/cm3) y_H2O0 = y[H2Oi] - - time_taken = time.time()-self.st_time + + time_taken = time.time()-st_time - # re-merge continuous influx of water with that of other - # components, this will allow further commands from the GUI + # re-merge continuous influx of water with that of other components, + # this will allow further commands from the GUI if (self.H2Oin == 1): # index @@ -1093,9 +805,9 @@ def ode_updater(y, H2Oi, self.con_infl_C = np.concatenate((self.con_infl_C, self.con_infl_H2O), axis=0) # save results - save.saving(yrec, Nres_dry, Nres_wet, trec, + save.saving(yrec, Nres_dry, Nres_wet, trec, sav_nam, num_comp, Cfactor_vst, 0, num_sb, y_mw, MV, time_taken, - x2, rbou_rec, rbou00, ub_rad_amp, - indx_plot, H2Oi, siz_str, cham_env, self) + seed_name, x2, rbou_rec, space_mode, rbou00, ub_rad_amp, indx_plot, + comp0, rel_SMILES, H2Oi, siz_str, cham_env, self) - return() # end of function + return() # end of function \ No newline at end of file diff --git a/PyCHAM/ode_updater_su.py b/PyCHAM/ode_updater_su.py deleted file mode 100755 index d4dfc336..00000000 --- a/PyCHAM/ode_updater_su.py +++ /dev/null @@ -1,810 +0,0 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## -'''updates integration constants and calls ODE solver for spin-up of -simulation''' -# constants for the integration of the relevant ODEs are updated -# at intervals and passed to the ODE solver to obtain solutions -# in order to spin-up the simulation, ready for passing to ode_updater.py - -import numpy as np -import math as math -import rrc_calc # function to update rate coefficients -import cham_up -import rec_prep -import partit_var -import rec -import jac_up -import mov_cen -import fullmov -import wallloss -import nuc -import coag -try: - import ode_solv -except: # in case of a bad function - import os - if os.path.exists('ode_solv'): # remove any bad functions - os.remove(ode_solv) -import ode_solv_wat -import importlib -import save -import time -import act_coeff_update -# providing error message if ODE solver produces -# negative results below minimum integration time -import ode_brk_err_mess -import os - -def ode_updater_su(y, H2Oi, - Pnow, Jlen, nrec_steps, - siz_str, num_sb, num_comp, - core_diss, mfp, therm_sp, - accom_coeff, y_mw, surfT, R_gas, NA, - x, Varr, act_coeff, Cfactor, rowvals, colptrs, Vbou, - N_perbin, Vol0, rad0, np_sum, new_partr, - nuci, coag_on, inflectDp, pwl_xpre, - pwl_xpro, inflectk, chamR, McMurry_flag, p_char, e_field, - injectt, inj_indx, Ct, lowsize, - uppsize, std, rbou, MV, - diff_vol, DStar_org, corei, ser_H2O, - rbou00, ub_rad_amp, indx_plot, - wat_hist, NOi, - HO2i, NO3i, z_prt_coeff, tot_in_res, - Compti, tot_in_res_indx, chamSA, - chamV, tempt_cnt, self, vol_Comp, volP): - - # inputs: ---------------------------------------------------- - # self.update_stp - interval at which to update integration - # constants (s) - # self.tot_time - total time to simulate (s) - # self.save_step - frequency to save results (s) - # y - initial component concentrations (# molecules/cm3/s) - # self.rindx_g - index of reactants per equation - # self.pindx_g - index of products per equation - # self.nreac_g - number of reactants per equation - # self.nprod_g - number of products per equation - # self.jac_stoi_g - stoichiometries relevant to Jacobian - # self.njac_g - number of elements of Jacobian affected per equation - # self.jac_den_indx_g - index of denominator components for Jacobian - # self.jac_indx_g - index of Jacobian affected per equation - # self.RO2_indices - index of components in alkyl peroxy radical list in second column - # self.RO_indx - index of components in alkoxy radical list - # H2Oi - index of water - # self.TEMP - temperature in chamber (K) - # self.tempt - times that temperatures reached (s) - # Pnow - pressure inside chamber (Pa) - # self.light_stat - lights status - # self.light_time - time light status attained (s) - # self.daytime - time of day experiment starts (s) - # self.lat - latitude of experiment (degrees) - # self.lon - longitude of experiment (degrees) - # self.af_path - path to actinic flux values - # self.dayOfYear - number of days since 31st December experiment held on - # self.photo_path - path to file with absorption cross-sections - # and quantum yields - # Jlen - number of photochemical reactions - # self.con_infl_C - influx of components with continuous influx (# molecules/cm3/s) - # nrec_step - number of recording steps - # self.dydt_vst - dictionary for holding change tendencies of specified - # components - # siz_str - the size structure - # num_sb - number of particle size bins - # num_comp - number of components - # self.seedi - index of components comprising seed material - # self.seed_name - names of components comprising seed particles - # self.seedx - mole ratio of components comprising seed material - # core_diss - dissociation constant of seed - # self.Psat - pure component saturation vapour pressure - # (# molecules/cm3 (air)) - # mfp - mean free path (m) - # accom_coeff - accommodation coefficient - # y_mw - molecular weight (g/mol) - # surfT - surface tension (g/s2) - # R_gas - ideal gas constant (kg.m2.s-2.K-1.mol-1) - # NA - Avogadro's constant (molecules/mol) - # self.y_dens - component densities (kg/m3) - # x - particle radii (um) - # Varr - particle volume (um3) - # therm_sp - thermal speed (m/s) - # act_coeff - activity coefficient - # self.Cw - effective absorbing mass of wall (# molecules/cm3 (air)) - # self.kw - gas-wall mass transfer coefficient (/s) - # Cfactor - conversion factor for concentrations (ppb/# molecules/cm3) - # self.tf - transmission factor for natural sunlight - # self.light_ad - marker for whether to adapt time interval for - # changing natural light intensity - # self.y_arr_g - index for arranging concentrations into matrix that - # allows reaction rate coefficient calculation - # self.y_rind_g - index for the concentration array that - # allows reaction rate coefficient calculation - # self.uni_y_rind_g - unique index of reactants - # self.y_pind_g - index for the concentration array that - # allows product gains to be indexed - # self.uni_y_pind_g - unique index of products - # self.reac_co_gl - column indices for sparse matrix of reaction - # losses - # self.prod_col_g - column indices for sparse matrix of production - # gains - # self.rstoi_flat_g - 1D array of reactant stoichiometries per - # equation - # self.pstoi_flat_g - 1D array of product stoichiometries per - # equation - # self.rr_arr_g - index for reaction rates to allow reactant loss - # calculation - # self.rr_arr_p_g - index for reaction rates to allow product gain - # calculation - # rowvals - row indices of Jacobian elements - # colptrs - indices of rowvals corresponding to each column of - # the Jacobian - # self.wall_on - marker for whether wall partitioning turned on - # self.jac_wall_indx - index of inputs to Jacobian from wall - # partitioning - # self.jac_part_indx - index of inputs to Jacobian from particle - # partitioning - # self.jac_extr_indx - index of inputs to Jacobian from - # extraction of chamber air - # Vbou - volume boundary of size bins (um3) - # N_perbin - number concentration of particles per size bin - # (# particles/cm3 (air)) - # Vol0 - initial single particle volumes per size bin (um3) - # rad0 - initial radius at particle centres (um) - # np_sum - number concentration of newly nucleated particles - # (#/cc (air)) - # new_partr - radius of newly nucleated particles (cm) - # self.nucv1, self.nucv2, self.nucv3 - nucleation parameters - # nuci - index of nucleating component - # self.nuc_comp - the nucleating component - # self.nuc_ad - marker for whether to reduce time step to allow - # for accurate capture of nucleation - # self.RH - relative humidities (fraction 0-1) - # self.RHt - times through experiment at which relative - # humidities reached (s) - # coag_on - whether coagulation to be modelled - # inflectDp - particle diameter at which wall loss inflection - # occurs (m) - # pwl_xpre - x value preceding inflection point - # pwl_xpro - x value proceeding inflection point - # inflectk - deposition rate at inflection (/s) - # chamR - spherical-equivalent radius of chamber (m2) - # McMurry_flag - marker for treament of particle deposition to walls - # p_char - average number of charges per particle (/particle) - # e_field - average electric field inside chamber (g.m/A.s3) - # injectt - time of injection of components (s) - # inj_indx - index of components being instantaneously injected after - # experiment start - # Ct - concentration(s) (ppb) of component(s) injected - # instantaneously after experiment start - # self.pmode - whether number size distributions expressed as modes or explicitly - # self.pconc - concentration of injected particles (#/cm3 (air)) - # self.pconct - times of particle injection (s) - # self.mean_rad - mean radius for particle number size - # distribution (um) - # lowsize - lower size bin boundary (um) - # uppsize - upper size bin boundary (um) - # std - standard deviation for injected particle number size - # distributions - # rbou - size bin radius bounds (um) - # self.cont_infl_t - times for constant influxes (s) - # MV - molar volume of all components (cm3/mol) - # self.rindx_aq - index of reactants for aqueous-phase - # self.pindx_aq - index of products for aqueous-phase - # self.rstoi_aq - stoichiometry of reactants for aqueous-phase - # self.pstoi_aq - stoichiometry of products for aqueous-phase - # self.nreac_aq - number of reactants per aqueous-phase reaction - # self.nprod_aq - number of products per aqueous-phase reaction - # self.jac_stoi_aq - stoichiometry for Jacobian for aqueous-phase - # self.njac_aq - number of Jacobian elements per aqueous-phase reaction - # self.jac_den_indx_aq - index of Jacobian denominators - # self.jac_indx_aq - index of Jacobian for aqueous-phase - # self.y_arr_aq - y indices for aqueous-phase - # self.y_rind_aq - reactant indices for aqueous-phase - # self.uni_y_rind_aq - y indices for reactants for aqueous-phase - # self.y_pind_aq - y indices for products for aqueous-phase - # self.uni_y_pind_aq - y indices for products for aqueous-phase - # self.reac_col_aq - columns of sparse matrix for aqueous-phase - # self.prod_col_aq - columns of sparse matrix for aqueous-phase - # self.rstoi_flat_aq - reactant stoichiometries for Jacobian for - # aqueous-phase - # self.pstoi_flat_aq - product stoichiometries for Jacobian for - # aqueous-phase - # self.rr_arr_aq - aqueous-phase reaction rate indices - # self.rr_arr_p_aq - aqueous-phase reaction rate indices - # self.eqn_num - number of reactions in gas- and aqueous-phase - # self.partit_cutoff - the product of saturation vapour pressure - # and activity coefficient above which gas-particle - # partitioning assumed negligible (Pa) - # diff_vol - diffusion volumes of components according to - # Fuller et al. (1969) - # DStar_org - diffusion coefficient of components at initial temperature (cm2/s) - # corei - index of core component - # ser_H2O - whether to serialise the gas-particle partitioning of water - # self.C_p2w - concentration of components on the wall due to particle - # deposition to wall (# molecules/cm3) - # the following inputs are used only for the saving module: - # self.sch_name - path to chemical scheme - # self.sav_nam - name of folder to save in - # self.comp_namelist - chemical scheme name of components - # self.dydt_trak - name of components to track change tendencies - # rbou00 - original particle size bin bounds - # ub_rad_amp - amplificatin factor for upper bin size bound - # indx_plot - indices of components to plot the gas-phase temporal profile of - # self.comp0 - names of components to plot the gas-phase temporal profile of - # self.inname - path to model variables file - # self.rel_SMILES - SMILES strings of components in chemical scheme - # self.Psat_Pa_rec - pure component saturation vapour pressures (Pa) at 298.15 K - # self.Psat_Pa - pure component saturation vapour pressures (Pa) at starting temperature - # self.OC - oxygen to carbon ratio of components - # wat_hist - flag for history of particle-phase with respect to water partitioning, - # where 0 is dry (therefore on the deliquescence curve) and 1 is wet - # (therefore on the efflorescence curve) - # self.Pybel_objects - the pybel objects for components - # self.pcont - flag for whether particle injection continuous or instantaneous - # self.dil_fac - chamber dilution factor (fraction of chamber/s) - # NOi - NO index - # HO2i - HO2 index - # NO3i - NO3 index - # z_prt_coeff - fraction of total gas-particle partitioning coefficient - # below which partitioning to a particle size bin is treated as zero, - # e.g. because surface area of that size bin is tiny - # self.con_C_indx - index of components with constant - # gas-phase concentration - # self.seed_eq_wat - whether seed particles to be equilibrated with water prior to ODE solver - # self.Vwat_inc - whether suppled seed particle volume contains equilibrated water - # tot_in_res - record of total input of injected components (ug/m3) - # Compti - index for total injection record for instantaneously injected components - # self.cont_inf_reci - index of components with continuous influx in record - # self.con_infl_indx - index of components with continuous influx in concentration array - # tot_in_res_indx - index of components with recorded influx - # chamSA - chamber surface area (m2) - # chamV - chamber volume (m3) - # self.tf_UVC - transmission factor for 254 nm wavelength light - # tempt_cnt # count on chamber temperatures - # ------------------------------------------------------------ - - # start timer - self.st_time = time.time() - - # numpy array version of chemical scheme names - self.comp_namelist_np = np.array(self.comp_namelist) - - [step_no, sumt, light_time_cnt, gasinj_cnt, seedt_cnt, pcontf, infx_cnt, infx_cnt0, - RHt_cnt, RHt_cnt0, conPin_cnt, conPin_cnt0, update_count, y0, N_perbin0, x0, - t0, ic_red, tnew, - pconcn_frac, self.pcont_ongoing, RO2_pool0, tempt_cnt, RHt_cnt, - conPin_cnt] = count_zero(y, N_perbin, self, x, num_comp) - - cwd = os.getcwd() # address of current working directory - - # if using MCM scheme of solar radidiation - if (self.photo_path == str(cwd + '/PyCHAM/photofiles/MCMv3.2') - and self.af_path == 'no'): - - # set time after which to decide whether spin-up successful - su_comp_time = 3.6e3*24. # 24 hours - - else: - # set time after which to decide whether spin-up successful - su_comp_time = 3.6e3*24. # 24 hours - - # if spin-up time interval is fixed to just time of full simulation - if (self.spin_up == 2 or self.spin_up == 3): - su_comp_time = self.tot_time - - # find out what to do with the gas-wall partitioning coefficient, - # note that self.kw and self.Cw are spread over wall bins in rows and components - # in columns (the latter spread is done in partit_var_prep.py) - if (self.wall_on > 0): - if (sum(sum(self.kw == -1)) > 0 ): - self.kwf = -1 # Huang et al. 2018 treatment - else: - # standard PyCHAM (GMD paper) treatment with same gas-wall - # partitioning coefficient for all components - self.kwf = 0 - else: - self.kwf = 0 # filler when no wall - - import ode_solv - import dydt_rec - importlib.reload(ode_solv) # import most recent version - importlib.reload(ode_solv_wat) # import most recent version - importlib.reload(dydt_rec) # import most recent version - - RO2_pool_diff = 1.e2 # dummy value for first estimate of difference in RO2 pool - - # prepare - [_, _, _, _, _, _, - seedt_cnt, _, Cfactor, infx_cnt, - temp_now, cham_env, Pnow, - RHn, Cinfl_now] = rec_prep.rec_prep(nrec_steps, y, y0, - num_sb, num_comp, N_perbin, core_diss, mfp, - accom_coeff, y_mw, surfT, R_gas, NA, - x, therm_sp, H2Oi, act_coeff, - sumt, Pnow, light_time_cnt, - Jlen, Cfactor, - Vbou, tnew, np_sum, update_count, injectt, gasinj_cnt, - inj_indx, Ct, seedt_cnt, corei, - lowsize, uppsize, x, std, rbou, - infx_cnt, MV, diff_vol, DStar_org, - tempt_cnt, RHt_cnt, nuci, - t0, pcontf, NOi, HO2i, NO3i, z_prt_coeff, - tot_in_res, Compti, - tot_in_res_indx, chamSA, chamV, wat_hist, self, vol_Comp, volP) - - while (RO2_pool_diff) >= (1.e1): - print('Time through spin-up (s): ', sumt) - # remembering variables at the start of the - # integration step ------------------------------------- - # remember initial concentrations (# molecules/cm3 - # (air)) - y0[:] = y[:] - # remember initial particle number concentration - # (# particles/cm3) - N_perbin0[:] = N_perbin[:] - x0[:] = x[:] # remember initial particle sizes (um) - temp_now0 = temp_now # remember temperature (K) - # remember water history flag at start of integration - # step - wat_hist0 = wat_hist - # relative humidity at start of integration step - RH0 = RHn - Pnow0 = Pnow # pressure (Pa) - - # remember counts at start of integration step - infx_cnt0 = infx_cnt - tempt_cnt0 = tempt_cnt - RHt_cnt0 = RHt_cnt - seedt_cnt0 = seedt_cnt - gasinj_cnt0 = gasinj_cnt - light_time_cnt0 = light_time_cnt - conPin_cnt0 = conPin_cnt - - # ----------------------------------------------------- - - # flag for stability in gas-particle partitioning for - # solver while loop - gpp_stab = 0 - # flag for stability in gas-particle partitioning for - # time interval reset - stab_red = 0 - # flag to linearly interpolate changes - lin_int = 0 - # remember the initial integration step for this - # integration step (s) - t00 = tnew - # flag for updating count on number of recordings - save_cntf = 0 - - # whilst ode solver flagged as unstable - while (gpp_stab != 1): - - # if integration interval decreased, reset - # concentrations to those - # at start of interval - if (gpp_stab == -1): - y[:] = y0[:] # (# molecules/cm3) - - - # aligning time interval with pre-requisites ------------------------- - - # ensure update to operator-split processes interval not surpassed - if (update_count+tnew > self.update_stp): - tnew = (self.update_stp-update_count) - ic_red = 1 - - # allow spin-up simulation to surpass user-defined end of - # simulation time - - # update chamber variables - [temp_now, Pnow, light_time_cnt, tnew, ic_red, - update_count, Cinfl_now, seedt_cnt, Cfactor, - infx_cnt, gasinj_cnt, DStar_org, y, tempt_cnt, - RHt_cnt, N_perbin, x, - pconcn_frac, pcontf, tot_in_res, - self] = cham_up.cham_up(sumt, - Pnow0, light_time_cnt0, - tnew, np_sum, update_count, - injectt, gasinj_cnt0, inj_indx, Ct, - seedt_cnt0, num_comp, y0, y, N_perbin0, - corei, - lowsize, uppsize, num_sb, MV, x0, std, - H2Oi, rbou, - infx_cnt0, Cfactor, diff_vol, - DStar_org, tempt_cnt0, RHt_cnt0, nuci, - y_mw, temp_now0, gpp_stab, t00, x0, - pcontf, Cinfl_now, surfT, - act_coeff, tot_in_res, Compti, self, vol_Comp, - volP, ic_red) - - # ------------------------------------------------------------------ - # if particles and/or wall present - if ((num_sb-self.wall_on) > 0 or self.wall_on > 0): - - # update partitioning variables - [kimt, kelv_fac] = partit_var.kimt_calc(y, mfp, num_sb, - num_comp, - accom_coeff, y_mw, surfT, R_gas, temp_now, NA, N_perbin, - x.reshape(1, -1)*1.e-6, therm_sp, H2Oi, act_coeff, 1, - Pnow, DStar_org, z_prt_coeff, chamSA, chamV, self) - - # update particle-phase activity coefficients, note the output, - # note that if ODE solver unstable, then y resets to y0 via - # the cham_up module prior to this call - [act_coeff, wat_hist, RHn, y, - dydt_erh_flag] = act_coeff_update.ac_up(y, H2Oi, RH0, temp_now, - wat_hist0, act_coeff, num_comp, (num_sb-self.wall_on)) - - else: # fillers - - kimt = np.zeros((num_sb+self.wall_on, num_comp)) - kelv_fac = np.zeros((num_sb-self.wall_on, 1)) - dydt_erh_flag = 0 - - # reaction rate coefficient going into this time step - [rrc, erf, err_mess] = rrc_calc.rrc_calc(y[H2Oi], temp_now, y, - Pnow, Jlen, y[NOi], y[HO2i], y[NO3i], sumt, self) - - if (erf == 1): # if error message from reaction rate calculation - print(err_mess) - - # update Jacobian inputs based on particle-phase fractions of components - [rowvalsn, colptrsn, jac_mod_len, jac_part_hmf_indx, rw_indx, - jac_part_H2O_indx] = jac_up.jac_up(y[num_comp:num_comp*\ - ((num_sb-self.wall_on+1))], rowvals, - colptrs, (num_sb-self.wall_on), num_comp, H2Oi, y[H2Oi], ser_H2O, \ - self) - - # if water gas-particle partitioning serialised - if (ser_H2O == 1 and (num_sb-self.wall_on) > 0 and (sum(N_perbin) > 0)): - - # if on the deliquescence curve rather than the - # efflorescence curve in terms of water - # gas-particle partitioning - if (wat_hist == 1): - - # flag that water gas-particle - # partitioning solved separately - self.odsw_flag = 1 - print(sumt) - - # call on ode solver for water - [y, res_t] = ode_solv_wat.ode_solv(y, tnew, - Cinfl_now, rowvalsn, colptrsn, num_comp, - num_sb, act_coeff, core_diss, kelv_fac, kimt, - (num_sb-self.wall_on), - jac_mod_len, jac_part_hmf_indx, rw_indx, - N_perbin, jac_part_H2O_indx, H2Oi, self) - - # check on stability of water partitioning - if (any(y[H2Oi::num_comp] < 0.)): - - # identify components - # with negative concentrations - neg_comp_indx = y < 0. - # transform into components in - # columns, locations in rows - neg_comp_indx = neg_comp_indx.reshape( - num_sb+1, num_comp) - # get component indices with negative concentration - neg_comp_indx = np.unique((np.where(neg_comp_indx == 1))[1]) - # get chemical scheme names of components with negative concentration - neg_names = self.comp_namelist_np[neg_comp_indx] - - y_H2O = y[H2Oi::num_comp] # isolate just water concentrations (molecules/cm3) - # sum the negative concentrations and convert to absolute value (molecules/cm3) - neg_H2O = np.abs(sum(y_H2O[y_H2O<0.])) - - # allow a given fraction of water concentrations to be negative - if (neg_H2O/sum(np.abs(y[H2Oi::num_comp])) > 0. ): - - gpp_stab = -1 # maintain unstable flag - # tell user what's happening - print(str('Note: negative water concentration generated following call to ode_solv_wat module, the program assumes this is because of a change in relative humidity in chamber air, and will automatically half the integration time interval and linearly interpolate any change to chamber conditions supplied by the user. To stop this the simulation must be cancelled using the Quit button in the PyCHAM graphical user interface. Current update time interval is ' + str(tnew) + ' seconds')) - - if (tnew < 1.e-20): # if time step has decreased to unreasonably low and solver still unstable then break - ode_brk_err_mess.ode_brk_err_mess(y0, neg_names, rrc, num_comp, - (num_sb-self.wall_on), act_coeff, neg_comp_indx, - N_perbin, core_diss, kelv_fac, kimt, 0, H2Oi, y, self) - - print(str('Error: negative concentrations generated following call to ode_solv_wat module, the program has assumed this is because of a change in chamber condition (e.g. injection of components), and has automatically halved the integration time interval and linearly interpolated any change to chamber conditions supplied by the user. However, the integration time interval has now decreased to ' + str(tnew) + ' seconds, which is assumed too small to be useful, so the program has been stopped. The components with negative concentrations are : ' + str(neg_names) + '. The problem could be too stiff for the solver and the relevant fluxes (change tendencies) have been output to the file ODE_solver_break_relevant_fluxes.txt for your analysis of problem stiffness. You could identify the maximum and minimum fluxes to gain indication of the components and/or processes making the problem stiff. Therefafter you could modify the relevant model variables (supplied by the user) and the chemical scheme (supplied by the user).' )) - # half the update and integration time step (s) if necessary - tnew = tnew/2. - stab_red = 1 # remember that time step temporarily reduced due to instability - continue - - else: # if acceptable - gpp_stab = 1 # change to stable flag - - # if solution stable, change stability flag to - # represent stability - else: - gpp_stab = 1 # change to stable flag - else: - # water gas-particle partitioning not solved separately - self.odsw_flag = 0 - - # zero partitioning of water to particles for - # integration without - # water gas-particle partitioning - if (num_sb > self.wall_on): # if particles present - kimt[0:num_sb-self.wall_on, H2Oi] = 0. - - else: - # water gas-particle partitioning not solved separately - self.odsw_flag = 0 - - # model component concentration changes to get new concentrations - # molecules/cm3 (air)) - [y, res_t] = ode_solv.ode_solv(y, tnew, rrc, - Cinfl_now, rowvalsn, colptrsn, num_comp, - num_sb, act_coeff, - core_diss, kelv_fac, kimt, (num_sb-self.wall_on), - jac_mod_len, jac_part_hmf_indx, - rw_indx, N_perbin, jac_part_H2O_indx, - H2Oi, self) - - - # if any components set to have constant gas-phase - # concentration - if (any(self.con_C_indx)): # then keep constant - y[self.con_C_indx] = y0[self.con_C_indx] # (# molecules/cm3) - - # if negative, suggests ODE solver instability, but - # could also be numerical limits, - # especially if concentrations are relatively close to - # zero, so allow some leeway - if (any(y/np.sum(np.abs(y))<-1.e-30)): - - # identify components with negative concentrations - neg_comp_indx = y < 0. - # transform into components in columns, locations in rows - neg_comp_indx = neg_comp_indx.reshape(num_sb+1, num_comp) - - # print names and bins of components with - # negative concentrations - for sbi in range(num_sb+1): - print('neg conc in ', sbi ) - try: - print('neg conc for ', self.comp_namelist_np[neg_comp_indx[sbi, :]]) - except: - import ipdb; ipdb.set_trace() - - # get component indices with negative concentration - neg_comp_indx = np.unique((np.where(neg_comp_indx == 1))[1]) - # get chemical scheme names of components with - # negative concentration - neg_names = self.comp_namelist_np[neg_comp_indx] - - # loop through components with negative concentrations - for ci in neg_comp_indx: - all_c = y[ci::num_comp] - # sum of absolute negative concentrations - neg_c = np.abs(sum(all_c[all_c<0.])) - # sum of absolute of all concentrations - sum_c = sum(np.abs(all_c)) - - gpp_stab = -1 # maintain unstable flag - # tell user what's happening - print(str('Note: negative concentrations generated following call to ode_solv module, the program assumes this is because of a change in chamber condition (e.g. injection of components), and will automatically half the integration time interval and linearly interpolate any change to chamber conditions supplied by the user. To stop this the simulation must be cancelled using the Quit button in the PyCHAM graphical user interface. Current integration time interval is ' + str(tnew) + ' seconds')) - - if (tnew < 1.e-20): # if time step has decreased to unreasonably low and solver still unstable then break - # estimate gas-phase reaction fluxes for all reactions and - # partitioning fluxes for troublesome components - ode_brk_err_mess.ode_brk_err_mess(y0, neg_names, rrc, - num_comp, (num_sb-self.wall_on), act_coeff, - neg_comp_indx, N_perbin, core_diss, kelv_fac, - kimt, 1, H2Oi, y, self) - - print(str('Error: negative concentrations generated following call to ode_solv module, the program has assumed this is because of a change in chamber condition (e.g. injection of components), and has automatically halved the integration time interval and linearly interpolated any change to chamber conditions supplied by the user. However, the integration time interval has now decreased to ' + str(tnew) + ' seconds, which is assumed too small to be useful, so the program has been stopped. The components with negative concentrations are : ' + str(neg_names) + '. The problem could be too stiff for the solver and the relevant fluxes (change tendencies) have been output to the file ODE_solver_break_relevant_fluxes.txt for your analysis of problem stiffness. You could identify the maximum and minimum fluxes to gain indication of the components and/or processes making the problem stiff. Therefafter you could modify the relevant model variables (supplied by the user) and the chemical scheme (supplied by the user).' )) - - # half the update and integration time step (s) if necessary - tnew = tnew/2. - # remember that time step temporarily reduced due to instability - stab_red = 1 - - else: # if solution stable, change stability flag to represent this - - # account for any partial addition of - # newly injected seed particles - self.pconc[:, seedt_cnt] -= self.pconc[:, seedt_cnt]*pconcn_frac - # reset fraction of newly injected seed particles - pconcn_frac = 0. - gpp_stab = 1 # change to stable flag - - - # end of integration stability condition section ---------------------------- - step_no += 1 # track number of steps - sumt += tnew # total time through simulation (s) - self.sumt += tnew - - if (any(self.obs_comp_i)): # if any components constrained to observations - # get observed concentrations now - for ci in range(len(self.obs_comp_i)): # loop through components - y[self.obs_comp_i[ci]] = np.interp(sumt, self.obs[:, 0], \ - self.obs[:, ci+1]) - - # dilute chamber particle number following an integration time step, e.g. for - # flow-reactor ----- - # note that concentrations of components inside particles (and in the gas-phase) - # will have been - # reduced due to dilution inside the ODE solver - if (self.dil_fac_now > 0): - N_perbin -= N_perbin*(self.dil_fac_now*tnew) - - if ((num_sb-self.wall_on) > 0): # if particle size bins present - # update particle sizes - if ((num_sb-self.wall_on) > 1) and (any(N_perbin > 1.e-10)): # if multiple particle size bins present containing particles - - if (siz_str == 0): # moving centre - (N_perbin, Varr, y, x, redt, t, bc_red) = mov_cen.mov_cen_main(N_perbin, - Vbou, num_sb, num_comp, y_mw, x, Vol0, tnew, - y0, MV, ic_red, y, res_t, self) - - if (siz_str == 1): # full-moving - (Varr, x, y[num_comp:(num_comp*(num_sb-self.wall_on+1))], - N_perbin, Vbou, rbou) = fullmov.fullmov((num_sb-self.wall_on), N_perbin, - num_comp, y[num_comp:(num_comp)*(num_sb-self.wall_on+1)], MV*1.e12, - Vol0, Vbou, rbou) - - update_count += tnew # time since operator-split processes last called (s) - - - # if time met to implement operator-split processes - if (update_count >= (self.update_stp*9.999999e-1)): - if (any(N_perbin > 1.e-10)): - - # particle-phase concentration(s) (# molecules/cm3 (air)) - Cp = np.transpose(y[num_comp:(num_comp)*(num_sb-self.wall_on+1)].reshape(num_sb-self.wall_on, num_comp)) - - # coagulation - [N_perbin, y[num_comp:(num_comp)*(num_sb-self.wall_on+1)], x, Gi, eta_ai, - Varr, Vbou, rbou] = coag.coag(self.RH[RHt_cnt], temp_now, x*1.e-6, - (Varr*1.0e-18).reshape(1, -1), - y_mw.reshape(-1, 1), x*1.e-6, - Cp, (N_perbin).reshape(1, -1), update_count, - (Vbou*1.0e-18).reshape(1, -1), rbou, - num_comp, 0, Vol0, rad0, Pnow, 0, - Cp, (N_perbin).reshape(1, -1), (Varr*1.e-18).reshape(1, -1), - coag_on, siz_str, self) - - # if particle loss to walls turned on, account for this now - if ((McMurry_flag > -1) and (self.wall_on > 0)): - [N_perbin, y[num_comp:(num_comp)*(num_sb-self.wall_on+1)]] = wallloss.wallloss( - N_perbin.reshape(-1, 1), - y[num_comp:(num_comp)*(num_sb-self.wall_on+1)], Gi, eta_ai, - x*2.e-6, y_mw, - Varr*1.e-18, (num_sb-self.wall_on), num_comp, temp_now, update_count, - inflectDp, pwl_xpre, pwl_xpro, inflectk, chamR, McMurry_flag, - 0, p_char, e_field, (num_sb-self.wall_on), self) - - - if (self.nucv1 > 0.): # nucleation - - [N_perbin, y, x, Varr, np_sum, - rbou, Vbou] = nuc.nuc(sumt, - np_sum, N_perbin, y, - y_mw.reshape(-1, 1), - num_comp, Varr, x, new_partr, - MV, siz_str, rbou, Vbou, - (num_sb-self.wall_on), self) - - # reset count that tracks when next - # operator-split should be called (s) - update_count = 0. - - - - # if time step was temporarily reduced, then reset - if (ic_red == 1 or stab_red == 1): - self.update_stp = t0 - tnew = self.update_stp - ic_red = 0 # reset flag - stab_red = 0 # reset flag - - # remember the gas-phase water concentration from previous - # integration step (# molecules/cm3) - y_H2O0 = y[H2Oi] - - # if time reached to compare RO2 radical pool concentration - if (sumt >= su_comp_time*0.9999): - - # for this spin up setting just complete - # the simulated time once before moving - # past spin-up - if (self.spin_up == 2): - break # break from while loop - # get new abundance of RO2 pool (ppb) - RO2_pool1 = sum(y[0:num_comp][self.RO2_indices[:, 1]]) - # get new difference in RO2 pool abundance (%) - RO2_pool_diff = ((RO2_pool1-RO2_pool0)/(RO2_pool1))*1.e2 - - # reset counts, including time through simulation (s) - [step_no, sumt, light_time_cnt, gasinj_cnt, seedt_cnt, pcontf, infx_cnt, - infx_cnt0, RHt_cnt, RHt_cnt0, conPin_cnt, conPin_cnt0, update_count, y0, - N_perbin0, x0, - t0, ic_red, tnew, pconcn_frac, self.pcont_ongoing, - RO2_pool0, tempt_cnt, RHt_cnt, conPin_cnt] = count_zero(y, - N_perbin, self, x, num_comp) - - return(y, N_perbin, x, Varr, rbou, Vbou) # end of function - -def count_zero(y, N_perbin, self, x, num_comp): # for setting counts to zero - - step_no = 0 # track number of time steps - sumt = 0. # track time through simulation (s) - self.sumt = 0. # track time through simulation (s) - # counters on updates - light_time_cnt = 0 # light time status count - gasinj_cnt = 0 # count on injection times of components - if (self.pconct[0, 0] == 0. and len(self.pconct[0, :]) > 1 and self.pcont[0, 0] == 0): - # count on injection times of particles - seedt_cnt = 1 - self.seedx_tcnt = 1 - else: - seedt_cnt = 0 - self.seedx_tcnt = 0 - - # current status of lights - self.light_stat_now = self.light_stat[light_time_cnt] - - # current status of whether injection of particles instantaneous - # or continuous, if not stated assume instantaneous - pcontf = 0 - if (self.pconct[0, 0] == 0 and self.pcont[0, 0] == 1): - pcontf = 1 - infx_cnt = 0 # count on constant gas-phase influx occurrences - infx_cnt0 = 0 # remember count at start of integration step - tempt_cnt0 = 0 # remember count at start of integration step - RHt_cnt = 0 # count on chamber relative humidities - RHt_cnt0 = 0 # remember count at start of integration step - conPin_cnt = 0 # count on continuous influx of seed particles - conPin_cnt0 = 0 # remember count at start of integration step - - # count on time since update to integration initial values/constants last called (s) - update_count = 0. - y0 = np.zeros((len(y))) # remember initial concentrations (molecules/cm3 (air)) - y0[:] = y[:] # remember initial concentrations (# molecules/cm3 (air)) - # remember initial particle number concentrations (# particles/cm3) - N_perbin0 = np.zeros((N_perbin.shape[0], N_perbin.shape[1])) - N_perbin0[:, :] = N_perbin[:, :] - x0 = np.zeros((len(x)))# remember initial particle sizes (um) - t0 = self.update_stp # remember initial integration step (s) - # flag for changing integration time step due to changing initial values - ic_red = 0 - tnew = self.update_stp # the time to integrate over (s) - # fraction of newly injected seed particles - pconcn_frac = 0. - # count on temperature - tempt_cnt = 0 - # count on relative humidity - RHt_cnt = 0 - # count on continuous influx of particles - conPin_cnt = 0 - - # turn off flag for ongoing injection of particles - self.pcont_ongoing = 0 - # remember first abundance of RO2 pool - RO2_pool0 = sum(y[0:num_comp][self.RO2_indices[:, 1]]) - - return(step_no, sumt, light_time_cnt, gasinj_cnt, seedt_cnt, pcontf, infx_cnt, infx_cnt0, RHt_cnt, RHt_cnt0, conPin_cnt, conPin_cnt0, update_count, y0, N_perbin0, x0, t0, - ic_red, tnew, - pconcn_frac, self.pcont_ongoing, RO2_pool0, tempt_cnt, RHt_cnt, conPin_cnt) diff --git a/PyCHAM/output/.DS_Store b/PyCHAM/output/.DS_Store index e4b21e27726d741b4f973deb53746a2dd800c031..77125896725378aa11c1fea8a3d7d2e832ade781 100644 GIT binary patch delta 297 zcmZp1XfcprU|?W$DortDU=RQ@Ie-{Mvv5r;6q~50$jH7iU^g=(`{WIR3X^pNxD8Gv z735?VmlzmaXJle#VP#|I-~<9*&e-6L{PN(E#FEltr^KRY5HBFHBqM2Zq=26zVGu9~7z7Lg1_6V>Q9uA^HWzD;b6<^` 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All Rights Reserved. # +# This file is part of PyCHAM # # # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # # # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # # # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # # # ########################################################################################## -'''module for calculating accommodation coefficients, automatically generated by - partit_var_prep''' +'''module for calculating accommodation coefficients, automatically generated by kimt_prep''' # code that expresses and performs the functions for accommodation # coefficients that are given by the user in the model variables file # and that are intended to be calculated real-time via the kimt_calc # module -def accom_coeff_func(accom_coeff, radius, self): +def accom_coeff_func(accom_coeff, radius): # ------------------------------------------------------------------ # inputs: # accom_coeff - array containing accommodation coefficients for all - # components (rows) and size bins (columns) (including walls) + # components # radius - radii of size bins (m) # ------------------------------------------------------------------ diff --git a/PyCHAM/act_coeff_update.py b/PyCHAM/act_coeff_update.py index 7ce10394..7b9c0c7b 100755 --- a/PyCHAM/act_coeff_update.py +++ b/PyCHAM/act_coeff_update.py @@ -1,22 +1,23 @@ -########################################################################################## # # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +########################################################################################## +# # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''module to update particle-phase activity coefficients of components''' # here the particle-phase activity coefficients of components can be updated, diff --git a/PyCHAM/aq_mat_prep.py b/PyCHAM/aq_mat_prep.py index 7bbe8d7d..71869801 100755 --- a/PyCHAM/aq_mat_prep.py +++ b/PyCHAM/aq_mat_prep.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''preparing the matrices for aqueous-phase reactions''' # mostly just adjusting indices to account for number of size bins @@ -74,15 +74,14 @@ def aq_mat_prep(num_sb, comp_num, self): # tile where possible (ahead of vectorised operation) self.rstoi_aq = np.tile(self.rstoi_aq, (num_asb, 1)) self.pstoi_aq = np.tile(self.pstoi_aq, (num_asb, 1)) - self.rstoi_flat_aq = np.tile(self.rstoi_flat_aq, (num_asb)) - self.pstoi_flat_aq = np.tile(self.pstoi_flat_aq, (num_asb)) + self.rstoi_flat_aq = np.tile(self.rstoi_flat_aq, (1, num_asb)) + self.pstoi_flat_aq = np.tile(self.pstoi_flat_aq, (1, num_asb)) # count number of empty elements in rindx (due to not all reactions containing # the maximum number of unique reactants present in a reaction) empty_num = sum(sum(self.rindx_aq == -2)) - # now change fillers to zero, and note that although this suggests the - # first component + # now change fillers to zero, and note that although this suggests the first component # it makes no difference as the corresponding stoichiometry is 0 self.rindx_aq[self.rindx_aq == -2] = 0 @@ -102,19 +101,19 @@ def aq_mat_prep(num_sb, comp_num, self): if (sbi > 0): # larger size bin self.rindx_aq = np.append(self.rindx_aq, self.rindx_aq[0:rindxs[0], 0:rindxs[1]]+(sbi)*(comp_num+2), axis=0) self.pindx_aq = np.append(self.pindx_aq, self.pindx_aq[0:pindxs[0], 0:pindxs[1]]+(sbi)*(comp_num+2), axis=0) - self.y_arr_aq = np.append(self.y_arr_aq, self.y_arr_aq[0:y_arrl]+(sbi)*(max(self.y_arr_aq[0:y_arrl])+1)+en_cum, axis=0) + self.y_arr_aq = np.append(self.y_arr_aq, self.y_arr_aq[0:y_arrl]+(sbi)*(max(y_arr[0:y_arrl])+1)+en_cum, axis=0) self.y_rind_aq = np.append(self.y_rind_aq, self.y_rind_aq[0:y_rindl]+(sbi)*(comp_num+2)) self.y_pind_aq = np.append(self.y_pind_aq, self.y_pind_aq[0:y_pindl]+(sbi)*(comp_num+2)) - self.rr_arr_aq = np.append(self.rr_arr_aq, self.rr_arr_aq[0:rr_arrl]+(sbi)*(max(self.rr_arr_aq[0:rr_arrl])+1), axis=0) - self.rr_arr_p_aq = np.append(self.rr_arr_p_aq, self.rr_arr_p_aq[0:rr_arr_pl]+(sbi)*(max(self.rr_arr_p_aq[0:rr_arr_pl])+1), axis=0) - self.reac_col_aq = np.append(self.reac_col_aq, self.reac_col_aq[reac_coll-1]+self.reac_col_aq[-reac_coll+1::]) - self.prod_col_aq = np.append(self.prod_col_aq, self.prod_col_aq[prod_coll-1]+self.prod_col_aq[-prod_coll+1::]) + self.rr_arr_aq = np.append(self.rr_arr_aq, self.rr_arr_aq[0:rr_arrl]+(sbi)*(max(rr_arr[0:rr_arrl])+1), axis=0) + self.rr_arr_p_aq = np.append(self.rr_arr_p_aq, self.rr_arr_p_aq[0:rr_arr_pl]+(sbi)*(max(rr_arr_p[0:rr_arr_pl])+1), axis=0) + self.reac_col_aq = np.append(self.reac_col_aq, self.reac_col_aq[reac_coll-1]+reac_col[-reac_coll+1::]) + self.prod_col_aq = np.append(self.prod_col_aq, self.prod_col_aq[prod_coll-1]+prod_col[-prod_coll+1::]) self.uni_y_rind_aq = np.append(self.uni_y_rind_aq, self.uni_y_rind_aq[0:uni_y_rindl]+(sbi)*(comp_num+2), axis=0) self.uni_y_pind_aq = np.append(self.uni_y_pind_aq, self.uni_y_pind_aq[0:uni_y_pindl]+(sbi)*(comp_num+2), axis=0) self.jac_stoi_aq = np.append(self.jac_stoi_aq, np.zeros((self.jac_stoi_aq.shape[0], int(max(self.njac_aq)))), axis=1) self.jac_den_indx_aq = np.append(self.jac_den_indx_aq, np.zeros((self.jac_den_indx_aq.shape[0], int(max(self.njac_aq)))), axis=1) for eqi in range(self.njac_aq.shape[0]): # equation loop - self.jac_stoi_aq[eqi, int(sbi*self.njac_aq[eqi]):int((sbi+1)*self.njac_aq[eqi])] = self.jac_stoi_aq[eqi, 0:int(self.njac_aq[eqi])] + self.jac_stoi_aq[eqi, int(sbi*self.njac_Aq[eqi]):int((sbi+1)*self.njac_aq[eqi])] = self.jac_stoi_aq[eqi, 0:int(self.njac_aq[eqi])] self.jac_den_indx_aq[eqi, int(sbi*self.njac_aq[eqi]):int((sbi+1)*self.njac_aq[eqi])] = self.jac_den_indx_aq[eqi, 0:int(self.njac_aq[eqi])]+(sbi)*(comp_num+2) # account for size bins @@ -193,4 +192,4 @@ def aq_mat_prep(num_sb, comp_num, self): self.njac_su = self.njac_su.astype(int) self.jac_den_indx_su = self.jac_den_indx_su.astype(int) - return() + return() \ No newline at end of file diff --git a/PyCHAM/cham_up.py b/PyCHAM/cham_up.py index 5e648446..a7400a43 100755 --- a/PyCHAM/cham_up.py +++ b/PyCHAM/cham_up.py @@ -1,25 +1,24 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''update the chamber variables depending on time''' # based on the user inputs and time through simulation, # chamber variables are updated before calling the @@ -35,17 +34,16 @@ # define function def cham_up(sumt, Pnow, - light_time_cnt, tnew, + light_time_cnt, tnew, nuc_ad, nucv1, nucv2, nucv3, new_part_sum1, update_count, injectt, gasinj_cnt, inj_indx, - Ct, seedt_cnt, num_comp, y0, y, - N_perbin0, corei, lowsize, - uppsize, num_sb, MV, radn, std, + Ct, pmode, pconc, pconct, seedt_cnt, num_comp, y0, y, N_perbin0, + mean_rad, corei, seedx, seed_name, lowsize, uppsize, num_sb, MV, rad0, radn, std, H2Oi, rbou, infx_cnt, Cfactor, diff_vol, - DStar_org, tempt_cnt, RHt_cnt, nuci, y_mw, - temp_now, gpp_stab, t00, x, pcontf, Cinfl_now, surfT, - act_coeff, tot_in_res, Compti, self, vol_Comp, volP, ic_red): - + DStar_org, tempt_cnt, RHt_cnt, Pybel_objects, nuci, nuc_comp, y_mw, + temp_now, gpp_stab, t00, x, pcont, pcontf, Cinfl_now, surfT, act_coeff, + tot_in_res, Compti, self, vol_Comp, volP): + # inputs: ------------------------------------------------ # sumt - cumulative time through simulation (s) # self.TEMP - temperature in chamber (K) @@ -57,11 +55,11 @@ def cham_up(sumt, Pnow, # self.light_ad - marker for whether to change time interval # in response to changing natural light intensity # tnew - time interval between chamber updates (s) - # self.nuc_ad - flag for whether user wants time step adapted + # nuc_ad - flag for whether user wants time step adapted # to nucleation - # self.nucv1 - nucleation parameter one - # self.nucv2 - nucleation parameter two - # self.nucv3 - nucleation parameter three + # nucv1 - nucleation parameter one + # nucv2 - nucleation parameter two + # nucv3 - nucleation parameter three # new_part_sum1 - total number concentration of new # particles so far (#/cm3 (air)) # self.update_stp - time interval between operator-split @@ -76,34 +74,29 @@ def cham_up(sumt, Pnow, # injectt - time of instantaneous injections of # components (s) # gasinj_cnt - count on injection times of component(s) - # inj_indx - index of components being instantaneously - # injected after experiment start + # inj_indx - index of components being instantaneously injected after + # experiment start # Ct - concentration(s) (ppb) of component(s) injected # instantaneously after experiment start - # self.pmode - whether particle number size distributions stated - # explicitly or by mode - # self.pconc - concentration of injected particles - # (# particles/cm3 (air)) - # self.pconct - times of particle injection (s) + # pmode - whether particle number size distributions stated explicitly or by mode + # pconc - concentration of injected particles (# particles/cm3 (air)) + # pconct - times of particle injection (s) # seedt_cnt - count on injections of particles # num_comp - number of components - # y0 - concentration of components prior to integration - # (# molecules/cm3 (air)) - # y - variable concentration of components prior to - # integration (# molecules/cm3 (air)) - # N_perbin0 - concentration of particles - # (# particles/cm3 (air)) at start of time interval - # self.mean_rad - mean radius for particle number size + # y0 - concentration of components prior to integration (# molecules/cm3 (air)) + # y - variable concentration of components prior to integration (# molecules/cm3 (air)) + # N_perbin0 - concentration of particles (# particles/cm3 (air)) at start of time interval + # mean_rad - mean radius for particle number size # distribution (um) # corei - index of core component - # self.seedx - mole ratio of non-water components - # comprising seed particles - # self.seed_name - name(s) of component(s) comprising seed + # seedx - mole ratio of non-water components comprising seed particles + # seed_name - name(s) of component(s) comprising seed # particles # lowsize - lower size bin boundary (um) # uppsize - upper size bin boundary (um) # num_sb - number of size bins (including wall if turned on) # MV - molar volume of components (cm3/mol) + # rad0 - initial radius at size bin centres (um) # radn - current radius at size bin centres (um) # std - standard deviation for injected particle number size # distributions @@ -112,58 +105,41 @@ def cham_up(sumt, Pnow, # rbou - size bin radius bounds (um) # self.con_infl_t - times for constant influxes (s) # infx_cnt - count on constant influx occurrences - # self.Cinfl - influx rate for components with constant influx - # (ppb/s) + # self.Cinfl - influx rate for components with constant influx (ppb/s) # self.wall_on - marker for whether wall is on # Cfactor - conversion factor from ppb to molecules/cm3 (air) # self.seedi - index of seed component(s) # diff_vol - diffusion volumes of components according to # Fuller et al. (1969) - # DStar_org - gas-phase diffusion coefficients of components - # (cm2/s) + # DStar_org - gas-phase diffusion coefficients of components (cm2/s) # self.RH - relative humidities (fraction 0-1) - # self.RHt - times through experiment at which relative - # humidities reached (s) + # self.RHt - times through experiment at which relative humidities reached (s) # tempt_cnt - count on temperatures # RHt_cnt - relative humidity counts - # self.Pybel_objects - the pybel identifiers for components + # Pybel_objects - the pybel identifiers for components # nuci - index of nucleating component + # nuc_comp - the nucleating component # y_mw - molar weight of components (g/mol) # temp_now - chamber temperature (K) prior to this update - # self.Psat - saturation vapour pressures of components at the - # current chamber temperature (# molecules/cm3) - # gpp_stab - flag for whether to linearly interpolate any - # change to chamber conditions (equals -1 if change - # needed) - # t00 - the initial integration step on the current - # integration step (s) - # x - starting sizes of particles per size bin (um) - # self.pcont - flags for whether particle injection instantaneous - # or continuous - # pcontf - whether current state of particle injection is - # continuous - # Cinfl_now - influx rate of components with continuous influx - # (ppb/s) + # self.Psat - saturation vapour pressures of components at the current + # chamber temperature (# molecules/cm3) + # gpp_stab - flag for whether to linearly interpolate any change + # to chamber conditions (equals -1 if change needed) + # t00 - the initial integration step on the current integration step (s) + # x - starting sizes of particles (um) + # pcont - flags for whether particle injection instantaneous or continuous + # pcontf - whether current state of particle injection is continuous + # Cinfl_now - influx rate of components with continuous influx (ppb/s) # surfT - surface tension of particles (g/s2 == mN/m == dyn/cm) # act_coeff - activity coefficient of components - # self.seed_eq_wat - whether seed particles to be equilibrated - # with water prior to ODE solver - # self.Vwat_inc - whether suppled seed particle volume - # contains equilibrated water - # tot_in_res - count on total injected concentration of - # injected components (ug/m3) - # Compti - index for total injection record for - # instantaneously injected components - # self.cont_inf_reci - index for total injection record for - # continuously injected components - # self.con_infl_indx - index for continuously injected - # components from all components - # ic_red - whether time step reduced - # -------------------------------------------------------------- - - # number of particle phase size bins - num_asb = (num_sb-self.wall_on) - + # self.seed_eq_wat - whether seed particles to be equilibrated with water prior to ODE solver + # self.Vwat_inc - whether suppled seed particle volume contains equilibrated water + # tot_in_res - count on total injected concentration of injected components (ug/m3) + # Compti - index for total injection record for instantaneously injected components + # self.cont_inf_reci - index for total injection record for continuously injected components + # self.con_infl_indx - index for continuously injected components from all components + # ----------------------------------------------------------------------- + # ensure N_perbin has a value N_perbin = np.zeros((N_perbin0.shape[0], N_perbin0.shape[1])) N_perbin[:] = N_perbin0[:] # particle number concentration (# particles/cm3) @@ -173,18 +149,8 @@ def cham_up(sumt, Pnow, # update dilution factor self.dil_fac_now = self.dil_fac[self.dil_fac_cnt] - # for water vapour - # if water previously set to 0, e.g. below because of - # fixing to observation, then keep at 0. - if hasattr(self, 'dil_fac_H2O_now'): - if (self.dil_fac_H2O_now == 0.): - self.dil_fac_H2O_now = 0 - else: - self.dil_fac_H2O_now = self.dil_fac[self.dil_fac_cnt] - else: - self.dil_fac_H2O_now = self.dil_fac[self.dil_fac_cnt] - # check on change of light setting ------------------------------ + # check on change of light setting -------------------------------------- # begin by assuming no change to time interval required due to chamber # condition/nucleation @@ -264,20 +230,14 @@ def cham_up(sumt, Pnow, temp_nown = self.TEMP[tempt_cnt] # new temperature (K) if (tempt_cnt < (len(self.tempt)-1)): - # keep count of temperature setting index - tempt_cnt += 1 + tempt_cnt += 1 # keep count of temperature setting index else: tempt_cnt = -1 # reached end - # reset flag for time step - # reduction due to boundary conditions - bc_red = 0 + bc_red = 0 # reset flag for time step reduction due to boundary conditions else: # new temperature (K) - temp_nown = np.interp(tnew, [0, t00], - [temp_now, self.TEMP[tempt_cnt]]) - # reset flag for time step reduction - # due to boundary conditions - bc_red = 1 + temp_nown = np.interp(tnew, [0, t00], [temp_now, self.TEMP[tempt_cnt]]) + bc_red = 1 # reset flag for time step reduction due to boundary conditions # update vapour pressure of water (log10(atm)), # but don't update gas-phase concentration of water, since @@ -286,10 +246,9 @@ def cham_up(sumt, Pnow, # update vapour pressures of all components (# molecules/cm3 and Pa), # ignore density output - [self, _] = volat_calc.volat_calc(0, temp_nown, - H2Oi, num_comp, Psat_water, vol_Comp, - volP, 0, corei, - 0, 0.0, [], 1, nuci, self) + [self, _] = volat_calc.volat_calc(0, Pybel_objects, temp_nown, H2Oi, + num_comp, Psat_water, vol_Comp, volP, 0, corei, seed_name, + pconc, 0, 0.0, [], 1, nuci, nuc_comp, self) # according to the ideal gas law, air pressure (Pa) inside chamber # is proportional to temperature, therefore pressure changes by @@ -297,36 +256,30 @@ def cham_up(sumt, Pnow, Pnow = Pnow*(temp_nown/temp_now) # update ppb to molecules/cm3 conversion factor concentrations - # total number of molecules in 1 cm3 air using ideal gas law. - # R has units cm3.Pa/K.mol + # total number of molecules in 1 cc air using ideal gas law. R has units cc.Pa/K.mol ntot = Pnow*(si.N_A/((si.R*1.e6)*temp_nown)) # one billionth of number of molecules in chamber unit volume - Cfactor = ntot*1.e-9 # ppb to molecules/cm3 conversion factor + Cfactor = ntot*1.e-9 # ppb to molecules/cc conversion factor # dynamic viscosity of air (kg/m.s), eq. 4.54 of Jacobson 2005 dyn_visc = 1.8325e-5*((416.16/(temp_nown+120.))*(temp_nown/296.16)**1.5) - # molecular weight of air (kg/mol) (Eq. 16.17 Jacobson 2005) - ma = 28.966e-3 + ma = 28.966e-3 # molecular weight of air (kg/mol) (Eq. 16.17 Jacobson 2005) # air density (kg/m3 (air)), ideal gas law rho_a = (Pnow*ma)/((si.R)*temp_nown) # update mean free path and thermal speed # mean thermal speed of each molecule (m/s) (11.151 Jacobson 2005) - # note that we need the weight of one molecule, which is why y_mw - #is divided by - # Avogadro's constant, and we need it in kg, which is why we - # multiply by 1e-3 + # note that we need the weight of one molecule, which is why y_mw is divided by + # Avogadro's constant, and we need it in kg, which is why we multiply by 1e-3 therm_sp = ((8.*si.k*temp_nown)/(np.pi*(y_mw/si.N_A)*1.e-3))**0.5 # mean free path (m) for each component (15.24 of Jacobson 2005) - # molecular weight of air (28.966 g/mol taken from table 16.1 - # Jacobson 2005) + # molecular weight of air (28.966 g/mol taken from table 16.1 Jacobson 2005) mfp = (2.*dyn_visc/(rho_a*therm_sp)).reshape(-1, 1) - # diffusion coefficient (m2/s) of components in gas phase (air), - # eq 4.1.4 of + # diffusion coefficient (m2/s) of components in gas phase (air), eq 4.1.4 of # the Taylor (1993) textbook # Multicomponent Mass Transfer, ISBN: 0-471-57417-1, note diffusion # volume for air (19.7) taken from Table 4.1 of Taylor (1993) and mw of @@ -371,18 +324,13 @@ def cham_up(sumt, Pnow, Ct_gain[inj_cntn] = np. interp(tnew, [0, t00], [y0[inj_indxi]/Cfactor, Ct[inj_cntn, gasinj_cnt]]) inj_cntn += 1 # keep count on components bc_red = 1 # reset flag for time step reduction due to boundary conditions - + # record additional injection of components (ug/m3) tot_in_res[Compti] += (((Ct_gain*Cfactor-y[inj_indx])/si.N_A)*(y_mw[inj_indx].squeeze()))*1.e12 - # keep just the non-zero Ct gains, - # since injection to create a 0 abundance - # is impossible - nz_indx = (Ct_gain != 0.) - # account for change in gas-phase concentration, # convert from ppb to molecules/cm3 (air) - y[inj_indx[nz_indx]] = Ct_gain[nz_indx]*Cfactor + y[inj_indx] = Ct_gain*Cfactor # check whether changes occur during proposed integration time step # and that time step has not been forced to reduce due to unstable ode solver @@ -392,49 +340,25 @@ def cham_up(sumt, Pnow, tnew = injectt[gasinj_cnt]-sumt bc_red = 1 # flag for time step reduction due to boundary conditions - # check on instantaneous change in relative humidity ----------- - # if any injections occur - if (len(self.RHt) > 0 and RHt_cnt > -1): - + # check on instantaneous change in relative humidity --------------------------------------- + if (len(self.RHt) > 0 and RHt_cnt > -1): # if any injections occur + # check whether changes occur at start of this time step if (sumt >= self.RHt[RHt_cnt] and RHt_cnt != -1): - - # if no linear interpolation required - if (gpp_stab != -1): - + + if (gpp_stab != -1): # if no linear interpolation required RHn = self.RH[RHt_cnt] if (RHt_cnt < (self.RHt.shape[0]-1)): - - if (self.RH[RHt_cnt] == self.RH[RHt_cnt+1]): - - # assume we don't want dilution of - # water vapour - self.dil_fac_H2O_now = 0. RHt_cnt += 1 # update count on RH - else: RHt_cnt = -1 # reached end - # assume no dilution of water - # vapour - self.dil_fac_H2O_now = 0. - - # reset flag for time step reduction due - # to boundary conditions - bc_red = 0 - else: - RHn = np. interp(tnew, [0, t00], [self.RH[RHt_cnt-1], - self.RH[RHt_cnt]]) + bc_red = 0 # reset flag for time step reduction due to boundary conditions - if (self.RH[RHt_cnt-1] == self.RH[RHt_cnt]): - - # assume we don't want dilution of - # water vapour - self.dil_fac_H2O_now = 0. - # reset flag for time step reduction due to boundary conditions - bc_red = 1 + else: + RHn = np. interp(tnew, [0, t00], [self.RH[RHt_cnt-1], self.RH[RHt_cnt]]) + bc_red = 1 # reset flag for time step reduction due to boundary conditions - # update vapour pressure of water (log10(atm)), and change # gas-phase concentration of water vapour since # RH stays as stated in the RH and RHt model variables @@ -446,255 +370,119 @@ def cham_up(sumt, Pnow, # if yes, then reset integration time step so that next step coincides # with change tnew = self.RHt[RHt_cnt]-sumt - # flag for time step reduction - # due to boundary conditions - bc_red = 1 + bc_red = 1 # flag for time step reduction due to boundary conditions # get whether next/current injection of seed is instantaneous or continuous - pcontf = self.pcont[0, seedt_cnt] + pcontf = pcont[0, seedt_cnt] # check on injection of particles -------------------------------------- # filler for fraction of new seed particles injected so far pconcn_frac = 0. - # if we are at start of simulation and there is - # continuous injection of particles from start, - # then set flag to solve continuous injection - # of particles. Note that pcontf set in - # ode_updater - if (sumt == 0. and pcontf == 1): - self.pcont_ongoing = 1 - - # if influx occurs and we are not on the cham_up - # call from the rec module (which has tnew=0) - # note, if this particle influx section called - # during the call to rec, then continuous influx is + # if influx occurs and we are not on the cham_up call from the rec module (which has tnew=0) + # note, if this particle influx section called during the call to rec, then continuous influx is # cancelled when called later - if ((sum(self.pconct[0, :]) > 0) and (seedt_cnt > -1) and - (num_sb-self.wall_on > 0) and tnew > 0.): - - # in case particle influx repeated every 24 hours - if (self.pconctf == 1 and sumt >= 24.*3.6e3): - pinsumt = (sumt % (24.*3.6e3)) - if (sumt >= (24.*3.6e3) and - (sumt % (24.*3.6e3)) == 0): - pinsumt = 0 - # if seedt_cnt already been reset to zero and time - # through simulation not yet caught up with reset - # time, then prevent influx at reset time - # occurring now - else: - pinsumt = sumt - - # if repeating every 24 hours - if (seedt_cnt == 0 and self.pconctf == 1): - # if on first 24 hours - if (sumt > 0. and sumt < (24.*3.6e3)): - pinsumt = -1 - # if already past 24 hours - if (sumt % (24.*3.6e3) > self.pconct[0, seedt_cnt]): - pinsumt = -1 + if ((sum(pconct[0, :]) > 0) and (seedt_cnt > -1) and (num_sb-self.wall_on > 0) and tnew > 0.): # check whether changes occur at start of this time step - if (pinsumt >= self.pconct[0, seedt_cnt]): + if (sumt >= pconct[0, seedt_cnt]): - # get the current injection concentration - # particles/cm3 - pconcn = self.pconc[:, seedt_cnt] - - if (self.pmode == 0): # if in modal mode - mean_radn = self.mean_rad[:, - seedt_cnt] - stdn = std[:, seedt_cnt] - # if number concentrations given per size bin - else: - mean_radn = self.mean_rad[:, seedt_cnt] - stdn = std + if (gpp_stab != -1 or pcontf == 1): # if no linear interpolation required, or injection continuous + pconcn = pconc[:, seedt_cnt] + + if (pmode == 0): # if in modal mode + mean_radn = mean_rad[:, seedt_cnt] + stdn = std[:, seedt_cnt] + else: # if number concentrations given per size bin + mean_radn = mean_rad + stdn = std - # if linear interpolation required and - # instantaneous injection of seed - if (gpp_stab == -1 and self.pcont[0, seedt_cnt] == 0): - # empty results array - pconcn = np.zeros((self.pconc.shape[0])) - # loop through size bins for interpolation - # since interpolation - # is one dimensional + # if linear interpolation required and instantaneous injection of seed + if (gpp_stab == -1 and pcont[0, seedt_cnt] == 0): + pconcn = np.zeros((pconc.shape[0])) # empty results array + # loop through size bins for interpolation since interpolation is one dimensional for i in range(num_sb-self.wall_on): - pconcn[i] = np.interp(tnew, [0, t00], - [self.pconc[i, seedt_cnt-1], - self.pconc[i, seedt_cnt]]) - # remember the fraction of the number - # concentration added so far - pconcn_frac = pconcn/self.pconc[:, seedt_cnt] - # reset flag for time step reduction due to - # boundary conditions - bc_red = 1 + pconcn[i] = np.interp(tnew, [0, t00], [pconc[i, seedt_cnt-1], pconc[i, seedt_cnt]]) + # remember the fraction of the number concentration added so far + pconcn_frac = pconcn/pconc[:, seedt_cnt] + bc_red = 1 # reset flag for time step reduction due to boundary conditions - # account for instantaneous concentration in - # seed particles (continuous change dealt with below) + # account for instantaneous change in seed particles (continuous change dealt with below) if (pcontf == 0): - - # prepare to hold particle-phase concentrations (molecules/cm3) - yp0 = np.zeros((num_comp*num_asb)) - yp0[:] = y0[num_comp:num_comp*(num_sb- - self.wall_on+1)] - - # index for mole fraction of seed particles - self.seedx_tcnt = seedt_cnt - [y[num_comp:num_comp*(num_sb-self.wall_on+1)], - N_perbin, _,_] = pp_dursim.pp_dursim( - yp0, N_perbin0, mean_radn, pconcn, lowsize, - uppsize, num_comp, (num_sb-self.wall_on), MV, - stdn, H2Oi, rbou, y_mw, surfT, - self.TEMP[tempt_cnt], - act_coeff, pcontf, y[H2Oi], x, self) + [y[num_comp:num_comp*(num_sb-self.wall_on+1)], N_perbin, _, + _] = pp_dursim.pp_dursim(y0[num_comp:num_comp*(num_sb-self.wall_on+1)], + N_perbin0, mean_radn, pmode, pconcn, seedx, lowsize, + uppsize, num_comp, (num_sb-self.wall_on), MV, rad0, radn, + stdn, H2Oi, rbou, y_mw, surfT, self.TEMP[tempt_cnt], act_coeff, + pcontf, y[H2Oi], self) # turn off flag for ongoing injection of particles self.pcont_ongoing = 0 - + # account for new continuous change in seed particles if (pcontf == 1): - + # turn on flag for ongoing injection of particles self.pcont_ongoing = 1 - - # move count on particle injections up by one - if (seedt_cnt < (self.pconct.shape[1]-1)): - # if repeating every 24 hours - if (self.pconctf == 1): - if (self.pconct[0, seedt_cnt+1] >= 24.*3.6e3): - seedt_cnt = 0 # reset if necessary - self.seedx_tcnt = 0 - else: - seedt_cnt += 1 - self.seedx_tcnt += 1 - - if (self.pconctf == 0): - seedt_cnt += 1 - self.seedx_tcnt += 1 - - else: - # if influx times treated explicitly - if (self.pconctf == 0): - seedt_cnt = -1 # reached end - self.seedx_tcnt = -1 - # if repeating every 24 hours - if (self.pconctf == 1): - seedt_cnt = 0 # reset - self.seedx_tcnt = 0 - - # check whether changes occur during proposed - # integration time step - # and that time step has not been forced to - # reduce due to unstable ode solvers - if (pinsumt+tnew > self.pconct[0, seedt_cnt] - and seedt_cnt!=-1 and gpp_stab != -1): - - # in case influxes repeated every 24 hours - # and seedt_cnt has been reset - if (self.pconctf == 1): - # in case seedt_cnt has been reset and - # new time interval is going into the - # next day - if (seedt_cnt == 0 and (pinsumt+tnew) >= - (24.*3.6e3)): - if ((sumt+tnew) % (24.*3.6e3) > - self.pconct[0, seedt_cnt]): - tnew -= ((sumt+tnew) % - (24.*3.6e3)- - self.pconct[ - 0, seedt_cnt]) - # time step change flag - bc_red = 1 - # in case seedt_cnt hasn't been reset - if (seedt_cnt != 0): - if ((sumt+tnew) % (24.*3.6e3) > - self.pconct[0, seedt_cnt]): - tnew = self.pconct[ - 0, seedt_cnt]-( - sumt % (24.*3.6e3)) - - # if influxes treated explicitly + # move count on particle injections up by one + if (seedt_cnt < (pconct.shape[1]-1)): + seedt_cnt += 1 else: - # if yes, then reset integration - # time step - # so that next step coincides - # with change - tnew = self.pconct[0, seedt_cnt]-sumt - # flag for time step reduction - # due to boundary conditions - bc_red = 1 + seedt_cnt = -1 # reached end + + # check whether changes occur during proposed integration time step + # and that time step has not been forced to reduce due to unstable ode solvers + if (sumt+tnew > pconct[0, seedt_cnt] and seedt_cnt!=-1 and gpp_stab != -1): + # if yes, then reset integration time step so that next step coincides + # with change + tnew = pconct[0, seedt_cnt]-sumt + bc_red = 1 # flag for time step reduction due to boundary conditions - # account for continuous influx of particles if - # influxing particles are present - if (self.pcont_ongoing == 1 and sum(sum(self.pconc))>0.): + # account for ongoing continuous influx of particles + # account for new continuous change in seed particles + if (self.pcont_ongoing == 1): if (seedt_cnt != -1): + pconcn = pconc[:, seedt_cnt-1] - # index for mole fraction of seed particles - self.seedx_tcnt = seedt_cnt-1 - - if (self.pmode == 0): # if in modal mode - mean_radn = self.mean_rad[:, seedt_cnt-1] + if (pmode == 0): # if in modal mode + mean_radn = mean_rad[:, seedt_cnt-1] stdn = std[:, seedt_cnt-1] - # if number concentration per size bin - # given explicitly - if (self.pmode == 1): - mean_radn = self.mean_rad[:, seedt_cnt-1] + if (pmode == 1): # if number concentration per size bin given explicitly + mean_radn = mean_rad stdn = std - # injected seed particle number concentration - # integrated over proposed + # injected seed particle number concentration integrated over proposed # time step (# particles/cm3) - pconcn = self.pconc[:, seedt_cnt-1]*tnew + pconcn = pconc[:, seedt_cnt-1]*tnew if (seedt_cnt == -1): - pconcn = self.pconc[:, -1] - mean_radn = self.mean_rad[:, -1] + pconcn = pconc[:, -1] + mean_radn = mean_rad[:, -1] stdn = std[:, -1] - # injected seed particle number concentration - # integrated over proposed + # injected seed particle number concentration integrated over proposed # time step (# particles/cm3) - pconcn = self.pconc[:, -1]*tnew + pconcn = pconc[:, -1]*tnew - # number of actual particle size bins - num_asb = (num_sb-self.wall_on) - - # prepare to hold particle-phase concentrations (molecules/cm3) - yp0 = np.zeros((num_comp*num_asb)) - yp0[:] = y0[num_comp:num_comp*(num_asb+1)] - [y[num_comp:num_comp*(num_sb-self.wall_on+1)], N_perbin, _, - _] = pp_dursim.pp_dursim(yp0, - N_perbin0, mean_radn, pconcn, lowsize, - uppsize, num_comp, num_asb, MV, + _] = pp_dursim.pp_dursim(y0[num_comp:num_comp*(num_sb-self.wall_on+1)], + N_perbin0, mean_radn, pmode, pconcn, seedx, lowsize, + uppsize, num_comp, (num_sb-self.wall_on), MV, rad0, radn, stdn, H2Oi, rbou, y_mw, surfT, self.TEMP[tempt_cnt], act_coeff, - pcontf, y[H2Oi], x, self) - - # -------------------------------------------------------------------------- + pcontf, y[H2Oi], self) + + # ---------------------------------------------------------------------------------------------------------- - # check on continuous influx of gas-phase components ------------- + # check on continuous influx of gas-phase components ---------------------------------------------- if (len(self.con_infl_t) > 0): # if influx occurs - # set relevant time if loop involved - if (self.con_infl_tf == 0): - ci_sumt = sumt - if (self.con_infl_tf == 1): - if (sumt >= 24.*3.6e3): - ci_sumt = 0. + sumt % (24.*3.6e3) - else: - ci_sumt = sumt - - # in case influxes begin after simulation start - # create a zero array of correct shape - # note that final condition (infx_cnt==0) means - # that this only activated if we're - # really at the first supplied influx point - # (because cham_up in rec_prep could have) + # in case influxes begin after simulation start create a zero array of correct shape + # note that final condition (infx_cnt==0) means that this only activated if we're + # really at the first supplied influx point (because cham_up in rec_prep could have) # moved infx_cnt up by 1 if (sumt == 0. and self.con_infl_t[infx_cnt] != 0. and infx_cnt == 0): Cinfl_now = np.zeros((self.con_infl_C.shape[0], 1)) @@ -702,11 +490,10 @@ def cham_up(sumt, Pnow, # if the final input for influxes reached if (infx_cnt == -1): - # influx of components now, convert from ppb/s - # to # molecules/cm3/s (air) + # influx of components now, convert from ppb/s to # molecules/cm3/s (air) if ('ppb' in self.abun_unit): Cinfl_now = np.float64(self.con_infl_C[:, infx_cnt]*self.Cfactor) - if ('mol' in self.abun_unit): + if ('molecules/cm3' in self.abun_unit): Cinfl_now = np.float64(self.con_infl_C[:, infx_cnt]) # ensure correct shape @@ -716,25 +503,23 @@ def cham_up(sumt, Pnow, if ('ppb' in self.abun_unit): # continuous influx rate of water now self.Cinfl_H2O_now = (self.con_infl_H2O[:, infx_cnt]*self.Cfactor) - if ('mol' in self.abun_unit): + if ('molecules/cm3' in self.abun_unit): self.Cinfl_H2O_now = self.con_infl_H2O[:, infx_cnt] # ensure correct shape self.Cinfl_H2O_now = np.float64(self.Cinfl_H2O_now.reshape(-1, 1)) - + # record cumulative injection of components (ug/m3) tot_in_res[self.cont_inf_reci] += (((((Cinfl_now.squeeze())*(tnew))/si.N_A)*(y_mw[self.con_infl_indx].squeeze()))*1.e12).reshape(-1) - + # check whether changes occur at start of this time step - if (ci_sumt == self.con_infl_t[infx_cnt] and (infx_cnt != -1)): + if (sumt == self.con_infl_t[infx_cnt] and (infx_cnt != -1)): - # we need units of # molecules/cm3/s - if ('ppb' in self.abun_unit): - # influx of components now, convert from ppb/s - # to # molecules/cm3/s (air) + if ('ppb' in self.abun_unit): # note that we assume units of # molecules/cm3/s + # influx of components now, convert from ppb/s to # molecules/cm3/s (air) Cinfl_now = np.float64(self.con_infl_C[:, infx_cnt]*Cfactor) - if ('mol' in self.abun_unit): + if ('molecules/cm3' in self.abun_unit): Cinfl_now = np.float64(self.con_infl_C[:, infx_cnt]) # ensure correct shape @@ -743,82 +528,56 @@ def cham_up(sumt, Pnow, if (self.H2Oin == 1): if ('ppb' in self.abun_unit): # continuous influx rate of water now - self.Cinfl_H2O_now = np.float64( - self.con_infl_H2O[:, infx_cnt]*self.Cfactor) - if ('mol' in self.abun_unit): - self.Cinfl_H2O_now = np.float64( - self.con_infl_H2O[:, infx_cnt]) + self.Cinfl_H2O_now = np.float64(self.con_infl_H2O[:, infx_cnt]*self.Cfactor) + if ('molecules/cm3' in self.abun_unit): + self.Cinfl_H2O_now = np.float64(self.con_infl_H2O[:, infx_cnt]) # ensure correct shape self.Cinfl_H2O_now = self.Cinfl_H2O_now.reshape(-1, 1) # record cumulative injection of components (ug/m3) - tot_in_res[self.cont_inf_reci] += (((((( - Cinfl_now.squeeze())*(tnew))/si.N_A)*( - y_mw[self.con_infl_indx].squeeze()))*1.e12).reshape(-1)) + tot_in_res[self.cont_inf_reci] += ((((((Cinfl_now.squeeze())*(tnew))/si.N_A)*(y_mw[self.con_infl_indx].squeeze()))*1.e12).reshape(-1)) - # update index counter for continuous influxes - - # used in integrator below + # update index counter for constant influxes - used in integrator below if (infx_cnt < (self.con_infl_C.shape[1]-1)): infx_cnt += 1 else: - if (self.con_infl_tf == 1): - infx_cnt = 0 - if (self.con_infl_tf == 0): - infx_cnt = -1 # reached end + infx_cnt = -1 # reached end - # reset flag for time step reduction due to boundary conditions - bc_red = 0 + bc_red = 0 # reset flag for time step reduction due to boundary conditions + + # check whether changes occur during proposed integration time step + if (sumt+tnew > self.con_infl_t[infx_cnt] and (infx_cnt != -1)): + # if yes, then reset integration time step so that next step coincides + # with change + tnew = self.con_infl_t[infx_cnt]-sumt + bc_red = 1 # flag for time step reduction due to boundary conditions - # check whether changes occur during proposed - # integration time step - if (ci_sumt+tnew > self.con_infl_t[infx_cnt] and (infx_cnt != -1)): - if (self.con_infl_tf == 1 and infx_cnt == 0): - if ((ci_sumt+tnew) % (24.*3.6e3) > self.con_infl_t[infx_cnt]): - tnew = (24.*3.6e3+self.con_infl_t[infx_cnt])-ci_sumt - # flag for time step reduction to accommodate - # changing boundary conditions - bc_red = 1 - else: - # if yes, then reset integration time step - # so that next step coincides - # with change - tnew = self.con_infl_t[infx_cnt]-ci_sumt - - # flag for time step reduction due to - # boundary conditions - bc_red = 1 else: # if no continuous influxes, provide filler Cinfl_now = np.zeros((1, 1)) - # check on nucleation ------------------------------------------ - # if automatic time step adaption to nucleation requested, - # check whether number of new particles - # exceeds 10 % of total number formed during nucleation event. # Second part of condition is that - # the specified nucleation event has not yet reached its defined # finishing particle number + # check on nucleation --------------------------------------------------------- + # if automatic time step adaption to nucleation requested, check whether number of new particles + # exceeds 10 % of total number formed during nucleation event. Second part of condition is that + # the specified nucleation event has not yet reached its defined finishing particle number # concentration (# particles/cm3 (air)) - if ((self.nuc_ad == 1) and (new_part_sum1 < self.nucv1*0.9) - and ((num_sb-self.wall_on) > 0)): + if ((nuc_ad == 1) and (new_part_sum1 < nucv1*0.9) and ((num_sb-self.wall_on) > 0)): - # the time step (s) needed to increase number - # concentration of nucleated particles by 10 % - t_need = (0.1*self.nucv1+new_part_sum1) - t_need = np.log(t_need/self.nucv1) - t_need = np.log(t_need/self.nucv2) - t_need = t_need*self.nucv3*-1.-sumt - - # if suggested time step exceeds this, - # then reduce to required time step - if (tnew > t_need): + # the time step (s) needed to increase number concentration of nucleated particles by 10 % + t_need = (0.1*nucv1+new_part_sum1) + t_need = np.log(t_need/nucv1) + t_need = np.log(t_need/nucv2) + t_need = t_need*nucv3*-1.-sumt + + if (tnew > t_need): # if suggested time step exceeds this, then reduce to required time step tnew = t_need self.update_stp = t_need update_count = 0. bc_red = 1 - # nucleation check end ----------------------------------------- + # nucleation check end ------------------------------------------------------------------------- - # check on new vapour pressure of HOM-RO2+MCM-RO2 accretion - # products ------------- + # check on new vapour pressure of HOM-RO2+MCM-RO2 accretion products --------------------- # convert y into components in rows and phases in columns if ('RO2_POOL' in self.comp_namelist): @@ -828,47 +587,22 @@ def cham_up(sumt, Pnow, y_mat = y_mat[:, 0:-self.wall_on] # get the average oxygen and carbon number of the gas- and particle-phase RO2 - Cnumav = sum(sum((self.Cnum[ - self.RO2_indices[:, 1], :])* - (y_mat[self.RO2_indices[:, 1], :].sum(axis=1))/ - sum(sum(y_mat[self.RO2_indices[:, 1], :])))) + Cnumav = sum(sum((self.Cnum[self.RO2_indices[:, 1], :])*(y_mat[self.RO2_indices[:, 1], :].sum(axis=1))/sum(sum(y_mat[self.RO2_indices[:, 1], :])))) - Onumav = sum(sum((self.Onum[ - self.RO2_indices[:, 1], :])* - (y_mat[self.RO2_indices[:, 1], :].sum(axis=1))/ - sum(sum(y_mat[self.RO2_indices[:, 1], :])))) + Onumav = sum(sum((self.Onum[self.RO2_indices[:, 1], :])*(y_mat[self.RO2_indices[:, 1], :].sum(axis=1))/sum(sum(y_mat[self.RO2_indices[:, 1], :])))) - # estimate vapour pressure (Pa) effect of the RO2 pool based - # on carbon and oxygen number + # estimate vapour pressure (Pa) effect of the RO2 pool based on carbon and oxygen number RO2pool_effect_Pa = 10**(-0.12*Onumav + Cnumav*-0.22)*101325. - # take effect on the HOM-RO2-MCM-RO2 accretion product, note that - # inside Psat_Pa_rec + # take effect on the HOM-RO2-MCM-RO2 accretion product, note that inside Psat_Pa_rec # is the estimated vapour pressure of the HOM-RO2 (Pa) - self.Psat_Pa[:, self.RO2_POOL_APi] = (self.Psat_Pa_rec[self.RO2_POOL_APi] + - RO2pool_effect_Pa) + self.Psat_Pa[:, self.RO2_POOL_APi] = self.Psat_Pa_rec[self.RO2_POOL_APi] + RO2pool_effect_Pa # convert to # molecules/cm3 (air) using ideal # gas law, R has units cm3.Pa/K.mol - self.Psat[:, self.RO2_POOL_APi] = (self.Psat_Pa[0, self.RO2_POOL_APi]* - (si.N_A/((si.R*1.e6)*self.TEMP[tempt_cnt]))) + self.Psat[:, self.RO2_POOL_APi] = self.Psat_Pa[0, self.RO2_POOL_APi]*(si.N_A/((si.R*1.e6)*self.TEMP[tempt_cnt])) - # end of check on new vapour pressure of HOM-RO2+MCM-RO2 accretion products ---------- - - # in case time step reduction was actioned prior to call to - # cham_up, then keep the signal that this reduction occurred - if (ic_red == 1 and bc_red == 0): - bc_red = 1 - - # if equilibrium gas-particle partitioning turned on - if (self.equi_gtop_partit == 1): - # effective saturation concentrations of - # components (ug/m3) - # eq. 1 of O'Meara et al. (2014) - # doi.org/10.1039/C4CP00857J - self.Cstar = (10.**6*y_mw.reshape(1, -1)* - self.Psat_Pa/ - (8.314*temp_now)) + # end of check on new vapour pressure of HOM-RO2+MCM-RO2 accretion products -------------- return(temp_now, Pnow, light_time_cnt, tnew, bc_red, update_count, Cinfl_now, seedt_cnt, Cfactor, infx_cnt, gasinj_cnt, DStar_org, y, tempt_cnt, diff --git a/PyCHAM/chem_sch_SMILES.py b/PyCHAM/chem_sch_SMILES.py index 89b13424..212f2276 100755 --- a/PyCHAM/chem_sch_SMILES.py +++ b/PyCHAM/chem_sch_SMILES.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''module to scan the chemical scheme to extract all unique component names''' # based on the code originally contained in eqn_interr (as of PyCHAM version 3.0.1) @@ -42,17 +42,8 @@ def chem_scheme_SMILES_extr(self): # initiate with empty error message err_mess = '' - - try: - # open the chemical scheme file - f_open_eqn = open(self.sch_name, mode='r') - # in case in same folder as model variables file - except: - pd_indx = self.inname[::-1].index('/') - pd = self.inname[0:-pd_indx] - self.sch_name = str(pd + self.sch_name) - f_open_eqn = open(self.sch_name, mode='r') + f_open_eqn = open(self.sch_name, mode='r') # open the chemical scheme file # read the file and store everything into a list total_list_eqn = f_open_eqn.readlines() f_open_eqn.close() # close file @@ -61,7 +52,7 @@ def chem_scheme_SMILES_extr(self): [rrc, rrc_name, RO2_names, self] = sch_interr.sch_interr(total_list_eqn, self) # interrogate xml to list all component names and SMILES - [err_mess_new, self] = xml_interr.xml_interr(self) + [err_mess_new, comp_smil, comp_name] = xml_interr.xml_interr(self.xml_name) # in case error given by xml_interr if err_mess_new[0:5] == 'Error': @@ -94,8 +85,7 @@ def chem_scheme_SMILES_extr(self): # split the line into 2 parts: equation and rate coefficient # . means match with anything except a new line character., when followed by a * - # means match zero or more times (so now we match with all - # characters in the line + # means match zero or more times (so now we match with all characters in the line # except for new line characters, so final part is stating the character(s) we # are specifically looking for, \\ ensures the marker is recognised if eqn_sec == 1: @@ -175,34 +165,24 @@ def chem_scheme_SMILES_extr(self): for reactant in reactants: # left hand side of equations (losses) - # when stoichiometry included - if (re.findall(stoich_regex, reactant)[0] != ''): + if (re.findall(stoich_regex, reactant)[0] != ''): # when stoichiometry included # name with no stoichiometry number name_only = re.sub(stoich_regex, '', reactant) - # when stoichiometry excluded - elif (re.findall(stoich_regex, reactant)[0] == ''): + elif (re.findall(stoich_regex, reactant)[0] == ''): # when stoichiometry excluded name_only = reactant - # if new component encountered - if (name_only not in comp_namelist): + if (name_only not in comp_namelist): # if new component encountered - # add to chemical scheme name list - comp_namelist.append(name_only) + comp_namelist.append(name_only) # add to chemical scheme name list # convert MCM chemical names to SMILES - if (name_only in self.comp_xmlname): - # index where xml file name matches - # reaction component name - name_indx = self.comp_xmlname.index(name_only) - # SMILES of component - name_SMILE = self.comp_smil[name_indx] - # list SMILE names - comp_list.append(name_SMILE) + if (name_only in comp_name): + # index where xml file name matches reaction component name + name_indx = comp_name.index(name_only) + name_SMILE = comp_smil[name_indx] # SMILES of component + comp_list.append(name_SMILE) # list SMILE names else: - err_mess = str( - 'Error - chemical scheme name ' - + str(name_only) + - ' not found in xml file') + err_mess = str('Error - chemical scheme name '+ str(name_only) +' not found in xml file') H2Oi = 0 # filler return(comp_namelist, comp_list, err_mess, H2Oi) @@ -215,19 +195,16 @@ def chem_scheme_SMILES_extr(self): elif (re.findall(stoich_regex, product)[0] == ''): # when stoichiometry excluded name_only = product - # if new component encountered - if (name_only not in comp_namelist): + if (name_only not in comp_namelist): # if new component encountered - # add to chemical scheme name list - comp_namelist.append(name_only) + comp_namelist.append(name_only) # add to chemical scheme name list # convert MCM chemical names to SMILES # index where xml file name matches reaction component name - if name_only in self.comp_xmlname: - name_indx = self.comp_xmlname.index(name_only) - name_SMILE = self.comp_smil[name_indx] - # list SMILE names - comp_list.append(name_SMILE) + if name_only in comp_name: + name_indx = comp_name.index(name_only) + name_SMILE = comp_smil[name_indx] + comp_list.append(name_SMILE) # list SMILE names else: err_mess = str('Error - chemical scheme name '+str(name_only)+' not found in xml file') H2Oi = 0 # filler @@ -268,4 +245,4 @@ def chem_scheme_SMILES_extr(self): except: # in case import fails or rate coefficient calculation fails err_mess = err_mess - return(comp_namelist, comp_list, err_mess, H2Oi) + return(comp_namelist, comp_list, err_mess, H2Oi) \ No newline at end of file diff --git a/PyCHAM/consumption.py b/PyCHAM/consumption.py index de65b24c..646b8cc9 100644 --- a/PyCHAM/consumption.py +++ b/PyCHAM/consumption.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''estimating consumption of a component over simulation''' # a module to calculate the consumed mass concentration of a @@ -25,6 +25,7 @@ # by means other than through injection import scipy.constants as si # scientific constants +import retr_out # retrieving information import numpy as np # for arithmetic def cons(self, caller): @@ -115,6 +116,7 @@ def cons(self, caller): # integrate chemical losses over time intervals within the period of interest (ug/m3) for total consumed cons[:] += crl[indxt][0:-1][:, 0]*(np.diff(timehr[indxt])*3.6e3) + # in case we just want change in concentration #cons = yrec[:, comp_names.index(self.comp_names_to_plot[compi].strip())] #cons = (((cons[0, :]-cons[-1, :])*Cfac[0])/si.N_A)*y_MW[comp_names.index(self.comp_names_to_plot[compi].strip())]*1.e12 @@ -160,14 +162,6 @@ def cons(self, caller): # sum for total (ug/m3) SOAst = np.sum(SOA) - # get model variables file name - try: - inname = inname[::-1][0:inname[::-1].index('/')][::-1] - except: - inname = inname[::-1][0:inname[::-1].index('\\')][::-1] - - inname = str(self.dir_path + '/inputs/' + inname) - inputs = open(inname, mode= 'r' ) # open model variables file in_list = inputs.readlines() # read file and store everything into a list inputs.close() # close file @@ -196,10 +190,8 @@ def cons(self, caller): dil_facst = dil_fac[sum(dil_fact<=min(timehr[indxt]))] dil_fac = np.mean(dil_fac[dil_facst:dil_facfi+1]) except: - try: - dil_fac = dil_fac - except: - dil_fac = 0. + dil_fac = dil_fac + # integrate loss of SOA due to dilution over time interval @@ -220,4 +212,4 @@ def cons(self, caller): return() # return now - return() + return() \ No newline at end of file diff --git a/PyCHAM/cont_infl_file_open.py b/PyCHAM/cont_infl_file_open.py deleted file mode 100644 index 100ce5f8..00000000 --- a/PyCHAM/cont_infl_file_open.py +++ /dev/null @@ -1,249 +0,0 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## -'''opening and reading any user-provided continuous influx file''' -# called from mod_var_read.py - -# define function to read in values relevant to continuous influxes -def cont_infl_open(self): - - # inputs: --------------------------- - # self - the PyCHAM object of objects - # ----------------------------------- - - import openpyxl - import os - import numpy as np - - if ('xls' in self.const_infl_path): - - # size bin names - sb_nam = [] - # names of particulate matter component - pm_comp = [] - # size bin names for particle components - sb_nam = [] - # size bin names for pconc - sb_nam_pconc = [] - # size bin names for mean_rad - sb_nam_mean_rad = [] - # prepare to hold seed component names - self.seed_name = [] - - - try: # try to open the file at the user-supplied path - - try: - wb = openpyxl.load_workbook(filename = - self.const_infl_path) - - except: - const_infl_path0 = self.const_infl_path - # see if present inside same folder as - # model variables - # strip path to model variables file - # back to home directory - try: - path_start = -1*self.inname[::-1].index('/') - except: - path_start = -1*self.inname[::-1].index('\\') - # path to file - self.const_infl_path = str(self.inname[0:path_start] + - self.const_infl_path) - - wb = openpyxl.load_workbook(filename = self.const_infl_path) - - - try: - sheet = wb['cont_infl'] - except: - sheet = wb['const_infl'] - - # component names are in first column, - # continuous influxes are in - # following columns - ir = -1 # count on row iteration - - # prepare to store component names and - # continuous influxes - value = '' - - # names of gas-phase components with - # continuous influx - self.con_infl_nam = np.empty((0)) - - # loop through rows - for i in sheet.iter_rows(values_only=True): - - ir += 1 # count on row iteration - # header provides unit of emission rate - # and times - - if (ir == 0): - self.abun_unit = str(i[0]) - - if ('ppb' not in - self.abun_unit): - if ('mol' not in - self.abun_unit and - 'cm' not in - self.abun_unit): - self.err_mess = str('Error: units of continuous influx in first column of first row of the file for continuous influx of components could not be found, acceptable units are ppb or molec/cm3/s; file path attempted was: ' + self.const_infl_path) - - return(self) - - clim = 0 # count on columns - for ic in i[0::]: - if ic is None: - # stop looping # through - # columns - break - # count on columns - clim +=1 - - # if looping over a 24 hour - # period - # then limit influxes to the - # first - # provided 24 hours - if (self.con_infl_tf == 1): - clim = sum(i[1:clim] < 24.*3.6e3) - - self.con_infl_t = np.array((i[1:clim])).astype('float') - self.con_infl_C = np.empty((0, clim-1)).astype('float') - # number of times - nt = len(self.con_infl_t) - # remember times for particle influx - self.pconct = np.array((self.con_infl_t)).reshape(1, -1) - - # prepare to hold seed mole fractions per - # component (rows), per size bin - # (columns), per time (3rd dimension) - self.seedx = np.zeros((0, 0, nt)) - - # initiate array for holding particle number - # concentrations (particles/cm3) - self.pconc = np.zeros((0, nt)) - - # initiate array for holding particle mean - # radius (um) - self.mean_rad = np.zeros((0, nt)) - - continue # onto next row - - # get names of components (matching chemical scheme names) - # and their continuous influx rates (abundance unit given above) - else: - # reached end of contiguous components - if (i[1] is None): - break - - # if a particulate - # matter component - if 'PM' in i[0] or 'pm' in i[0] or 'sb' in i[0]: - oc = i[0] - if ('seedx' in oc): - # index where size bin - # name starts - strfi = oc.index('pm')+2 - # index where size bin name - # finishes - strei = -1*(oc[::-1].index('_')+1) - - # size bin name - sb_now = oc[strfi:strei] - - # hold unique size bin names - if sb_now not in sb_nam: - sb_nam.append(sb_now) - # extend matrix for values - self.seedx = np.concatenate(( - self.seedx, np.zeros(( - self.seedx.shape[0], 1, nt))), - axis=1) - - # size bin index - sbi = sb_nam.index(sb_now) - - # hold component name - pm_comp = (oc[0:strfi-3]) - - # hold unique names of seed components - if pm_comp not in self.seed_name: - self.seed_name.append(pm_comp) - # extend matrix for values - self.seedx = np.concatenate(( - self.seedx, np.zeros(( - 1, 1, nt))), - axis=0) - - # component index - cii = self.seed_name.index(pm_comp) - - # store the mole fractions of - # this component in this size bin - self.seedx[cii, sbi, :] = i[1:clim] - - if ('pconc' in oc): - self.pconc = np.concatenate(( - self.pconc, np.zeros((1, nt))), axis=0) - self.pconc[-1, :] = i[1:clim] - - # mean radius of size bin (um) - if ('mean_rad' in oc): - self.mean_rad = np.concatenate(( - self.mean_rad, np.zeros((1, nt))), - axis=0) - self.mean_rad[-1, :] = i[1:clim] - - continue - - # if a gas-phase component name - self.con_infl_nam = np.concatenate(( - self.con_infl_nam, np.array((str(i[0]))).reshape(1))) - - # continuous influx rate - self.con_infl_C = np.concatenate(( - self.con_infl_C, np.array((i[1:clim])).reshape( - 1, -1).astype('float'))) - - wb.close() # close excel file - - except: # if file not found tell user - self.err_mess = str('Error: file provided by user in model variables file for continuous influx of components was either not found or could not be opened, file path attempted was: ' + const_infl_path0) - - else: - self.con_infl_nam = 'not in a file' - - # whether particle number concentrations expressed - # by modes (0) or explicitly per size bin (1) - if (self.pconc.shape[0] == self.num_asb): - self.pmode = 1 - else: - self.pmode = 0 - - # ensure array defining whether particle injection - # is continuous or instantaneous is same length as - # number of injection times - self.pcont = (np.ones((1, self.pconct.shape[1]))).astype('int') - - return(self) diff --git a/PyCHAM/def_mod_var.py b/PyCHAM/def_mod_var.py index 487e879a..70045dcb 100755 --- a/PyCHAM/def_mod_var.py +++ b/PyCHAM/def_mod_var.py @@ -1,32 +1,30 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''default model variables''' # the default model variables, loaded by PyCHAM on starting import numpy as np import os import pickle # used for storing values -import pathlib def def_mod_var(caller, self): # define function @@ -37,98 +35,68 @@ def def_mod_var(caller, self): # define function # default input files ------------------------------ # default chemical scheme - self.sch_name = self.PyCHAM_path + '/PyCHAM/input/gas-phase_ex/ex_chem_scheme.txt' - # xml file path - self.xml_name = self.PyCHAM_path + '/PyCHAM/input/gas-phase_ex/ex_xml.xml' + self.sch_name = os.getcwd()+'/PyCHAM/input/gas-phase_ex/ex_chem_scheme.txt' + self.xml_name = os.getcwd()+'/PyCHAM/input/gas-phase_ex/ex_xml.xml' # xml file path self.inname = 'Default' # model variables file name - # general ----------------------------------------------------------------------------- + # general --------------------------------------------------------------------------------- # name of folder to save results to - self.sav_nam = 'default_res_name' + sav_nam = 'default_res_name' # markers to isolate sections of chemical scheme based on MCM KPP format - self.chem_sch_mrk = ['<', 'RO2', '+', 'C(ind_', ')','' , - '&', '' , '', ':', '>', ';', ''] + self.chem_sch_mrk = ['{', 'RO2', '+', 'C(ind_', ')','' , '&', '' , '', ':', '}', ';', ''] # time interval between updates to integration inputs (s) self.update_stp = 1. self.tot_time = 1. # total time to integrate over (s) self.save_step = 1. # time interval between saving results (s) if (caller == 0): # called from PyCHAM - # marker for whether to update the UManSysProp folder - uman_up = 0 + uman_up = 0 # marker for whether to update the UManSysProp folder if (caller == 1): # called from Travis uman_up = 1 - # integration tolerances (absolute first, relative second) - int_tol = [1.e-3, 1.e-4] + int_tol = [1.e-3, 1.e-4] # integration tolerances (absolute first, relative second) self.testf = 0 # whether in testing mode or not self.pars_skip = 0 # whether to skip chemical scheme parsing - self.spin_up = 0 # whether to spin up chemistry - # whether to remove influxes of components that aren't seen in - # chemical scheme + # whether to remove influxes of components that aren't seen in chemical scheme self.remove_influx_not_in_scheme = 0 - # environment ------------------------------------------------- - # temperature of experiment (K) - self.TEMP = np.array((298.15)).reshape(1) - # time that temperatures reached (s) - self.tempt = np.array((0.0)).reshape(1) - # humidity of experiment (fraction of 1) - self.RH = np.array(([0.65])) - # time through simulation (s) at which RH is reached - self.RHt = np.array(([0])) + # chamber environment ----------------------------------------------------------------- + self.TEMP = np.array((298.15)).reshape(1) # temperature of experiment (K) + self.tempt = np.array((0.0)).reshape(1) # time that temperatures reached (s) + self.RH = np.array(([0.65])) # humidity of experiment (fraction of 1) + self.RHt = np.array(([0])) # time through simulation (s) RH reached Press = 9.8e4 # air pressure during experiment (Pa) - # dilution factor (volume fraction per second) - self.dil_fac = np.zeros(1) - # dilution factor times through experiment (s) - self.dil_fact = np.zeros(1) - # begin by assuming that particle components - # (in ode_solv) and particle - # number concentration (in ode_updater) - # are subject to any dilution defined by self.dil_fac - self.pp_dil = 1 + self.dil_fac = np.zeros(1) # dilution factor (volume fraction per second) + self.dil_fact = np.zeros(1) # dilution factor times through experiment (s) - # particle section ---------------------------------------------- - # size structure (0 for moving-centre, 1 for full-moving) - siz_stru = 0 + # particle section ---------------------------------------------------------------- + siz_stru = 0 # size structure (0 for moving-centre, 1 for full-moving) num_sb = 0 # number of particle size bins - # whether particle number concentrations expressed - # by modes (0) or explicitly (1) - self.pmode = 0 + # whether particle number concentrations expressed by modes (0) or explicitly + pmode = 0 # concentration of particles (# particles/cm3 (air)) - self.pconc = np.zeros((1, 1)) - self.pconct = np.zeros((1, 1)) # times of particle injection (s) - # whether to repeat particle influx every 24 hours - self.pconctf = 0 - # whether particle injection instantaneous or continuous - self.pcont = np.zeros((1, 1), dtype=int) - # molecular weight of seed material (g/mol) - seed_mw = (np.array((132.14))).reshape(1) + pconc = np.zeros((1, 1)) + pconct = np.zeros((1, 1)) # times of particle injection (s) + pcont = np.zeros((1, 1), dtype=int) # whether particle injection instantaneous or continuous + seed_mw = (np.array((132.14))).reshape(1) # molecular weight of seed material (g/mol) seed_diss = [1.] # dissociation constant of seed material seed_dens = np.ones((1)) # density of seed material (g/cc) - self.seed_name = ['core'] # name of component forming seed material - # mole fraction of dry seed components - self.seedx = np.ones((1, 1, 1)) - # seed particle number size distribution and wall does - # include partitioned water - self.Vwat_inc = 2 - # allow water equilibration with seed particle before - # experiment starts - self.seed_eq_wat = 1 + seed_name = ['core'] # name of component forming seed material + seedx = np.ones((1, 1)) # mole fraction of dry seed components + self.Vwat_inc = 1 # seed particle number size distribution does include water volume + self.seed_eq_wat = 1 # allow water equilibration with seed particle before experiment starts lowsize = 0. # smallest size bin boundary (radius) (um) uppsize = 5.e-1 # largest size bin boundary (radius) (um) - self.space_mode = 'lin' # treatment for spacing between size bins + space_mode = 'lin' # treatment for spacing between size bins std = np.ones((1, 1))*1.2 # standard deviation for particle number size distribution - # mean radius for particle number size distribution (um) - self.mean_rad = np.ones((1, 1))*-1.e6 + mean_rad = np.ones((1, 1))*-1.e6 # mean radius for particle number size distribution (um) new_partr = 2.e-7 # radius of newly nucleated particles (cm) # nucleation parameters - self.nucv1 = 0. - self.nucv2 = 0. - self.nucv3 = 0. - # chemical scheme name of nucleating component - self.nuc_comp = ['core'] - # marker to say whether or not to adapt integration time - # interval and initial condition update to nucleation - self.nuc_ad = 1 + nucv1 = 0. + nucv2 = 0. + nucv3 = 0. + nuc_comp = ['core'] # chemical scheme name of nucleating component + # marker to say whether or not to adapt integration time interval + # and initial condition update to nucleation + nuc_ad = 1 ser_H2O = 1 # whether to serialise gas-particle partitioning of water coag_on = 1 # whether to model coagulation # flag for particle-phase history with respect to water (0 for dry and therefore @@ -144,18 +112,10 @@ def def_mod_var(caller, self): # define function # partitioning coefficient is set to zero, e.g. because surface area of a size bin # is relatively very small z_prt_coeff = 1.e-9 - # whether (1) or not (0) to set the effective vapour pressure of - # inorganic components (like HNO3 and ammonium nitrate) that are - # known to partition inside - # prop_calc.py and volat_calc.py - self.inorg_part_flag = 0 - # whether (1) or not (0) to treat gas-particle paritioning as equilibrium, i.e. - # not dynamic partitioning - self.equi_gtop_partit = 0 # gas inputs ------------------------------------------------------------ # chemical scheme name of components present initially - self.comp0 = np.array(()) + comp0 = np.array(()) # initial concentrations (ppb) y0 = np.array(()) self.con_infl_nam = [] # chemical scheme names of components with continuous influx @@ -163,14 +123,9 @@ def def_mod_var(caller, self): # define function self.con_infl_C = np.empty(0) # times of component influx (s) self.con_infl_t = np.empty(0) - # flag for how to treat times of continuous influxes - self.con_infl_tf = 0 - # chemical scheme name of components with constant concentration - self.const_comp = np.zeros((0, 0)).astype('str') - # times that constant concentration applies to - self.const_compt = np.zeros((1)).astype('float') - # chemical scheme names of components injected instantaneously after start of experiment + self.const_comp = [] + # Chemical scheme names of components injected instantaneously after start of experiment Compt = [] # times at which instantaneous injection of component(s) occur after # experiment start (s) @@ -179,7 +134,7 @@ def def_mod_var(caller, self): # define function # experiment start Ct = np.zeros((0, 0)) # the gas-particle partitioning cutoff (Pa) - self.partit_cutoff = [] + partit_cutoff = [] # lights ------------------------------------------------------------------------------- self.light_stat = np.zeros((1), dtype='int') # light status @@ -190,13 +145,9 @@ def def_mod_var(caller, self): # define function self.lon = 0. # longitude of experiment (degrees) self.af_path = 'no' # path to customised (non-MCM) actinic flux file # path to file containing absorption cross-sections and quantum yields - photopath = (str(pathlib.Path(__file__).parent.resolve())) - # ensure that permission to photolysis files allowed - photopath = str(photopath[0:-7] + '/PyCHAM') - self.photo_path = str(photopath + '/photofiles/' + 'MCMv3.2') + self.photo_path = str(os.getcwd() + '/PyCHAM/photofiles/' + 'MCMv3.2') self.dayOfYear = 1 # number of days since 31st December that experiment conducted - self.tf = np.ones((1)).astype('float') # transmission factor for natural sunlight (0-1 fraction) - self.tft = np.zeros((1)).astype('float') # time (s) through simulation that self.tf applies to + self.tf = 1. # transmission factor for natural sunlight (0-1 fraction) self.tf_range = 0 # flag for no wavelength-dependency of transmission factor # marker to say whether or not to adapt integration time interval # and initial condition update to changing natural light intensity @@ -225,7 +176,7 @@ def def_mod_var(caller, self): # define function p_char = 0. # average number of charges per particle (/particle) e_field = 0. # average electric field inside chamber (g.m/A.s3) - # specific component properties --------------------------------- + # specific component properties --------------------------------------------------------- # chemical scheme name of components to track the change tendencies of self.dydt_trak = [] # chemical scheme names of components with densities manually set @@ -236,60 +187,52 @@ def def_mod_var(caller, self): # define function vol_comp = [] # manually assigned vapour pressures (Pa) volP = [] - # method for estimating vapour pressures of HOMs - self.HOMs_vp = 'Nannoolal2008' # names of components (corresponding to chemical scheme name) with # activity coefficient stated in act_user act_comp = [] # user-specified activity coefficients of components with names given # in act_comp act_user = [] - # names of components with user-defined accommodation - # coefficients + # names of components with user-defined accommodation coefficients accom_comp = [] # user-defined accommodation coefficients accom_val = [] - # fixing to observations -------------------------------------- + # fixing to observations --------------------------------------------- self.obs_file = [] # path to observations file # components to fix to observed self.obs_comp_i = [] - # name of file to save calculated continuous influx rates to - self.sim_ci_file = [] - # ------------------------------------------------------------- + # -------------------------------------------------------------------- + # prepare for pickling - list_vars = [y0, Press, - siz_stru, num_sb, - lowsize, - uppsize, std, - Compt, injectt, Ct, seed_mw, - seed_diss, seed_dens, - dens_comp, dens, vol_comp, - volP, act_comp, act_user, accom_comp, - accom_val, uman_up, - int_tol, new_partr, - coag_on, inflectDp, pwl_xpre, pwl_xpro, - inflectk, chamSA, - Rader, p_char, e_field, ser_H2O, - wat_hist, drh_str, erh_str, + list_vars = [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, + uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, seed_mw, seed_diss, seed_dens, + seedx, dens_comp, dens, vol_comp, + volP, act_comp, act_user, accom_comp, accom_val, uman_up, + int_tol, new_partr, nucv1, nucv2, nucv3, nuc_comp, nuc_ad, + coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, chamSA, + Rader, p_char, e_field, partit_cutoff, ser_H2O, + wat_hist, drh_str, erh_str, pcont, z_prt_coeff, chamV] # path to store for variables - input_by_sim = str(self.PyCHAM_path + '/PyCHAM/pickle.pkl') + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') with open(input_by_sim, 'wb') as f: # the file to be used for pickling pickle.dump(list_vars,f) # pickle f.close() # close - return(y0, Press, siz_stru, num_sb, - lowsize, uppsize, - std, Compt, - injectt, Ct, seed_mw, seed_diss, seed_dens, + return(sav_nam, comp0, y0, Press, siz_stru, num_sb, + pmode, pconc, pconct, lowsize, uppsize, + space_mode, std, mean_rad, Compt, + injectt, Ct, seed_name, seed_mw, seed_diss, seed_dens, seedx, dens_comp, dens, vol_comp, volP, act_comp, act_user, - accom_comp, accom_val, uman_up, int_tol, new_partr, - coag_on, inflectDp, pwl_xpre, + accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, + nucv2, nucv3, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, chamSA, Rader, p_char, e_field, - ser_H2O, wat_hist, drh_str, erh_str, - z_prt_coeff, chamV, self) + partit_cutoff, ser_H2O, wat_hist, drh_str, erh_str, pcont, + z_prt_coeff, chamV, self) \ No newline at end of file diff --git a/PyCHAM/dydt_rec.py b/PyCHAM/dydt_rec.py index 25163ee4..bf5e7b30 100755 --- a/PyCHAM/dydt_rec.py +++ b/PyCHAM/dydt_rec.py @@ -1,41 +1,38 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## -'''module for calculating and recording change tendency (# molecules/cm3/s) - of components''' +'''module for calculating and recording change tendency (# molecules/cm3/s) of components''' # changes due to gas-phase photochemistry and partitioning are included; # generated in init_conc and treats loss from gas-phase as negative -# File Created at 2024-11-25 13:30:41.338052 +# File Created at 2024-11-05 15:02:34.901676 import numpy as np -def dydt_rec(y, reac_coef, step, num_sb, num_comp, core_diss, -kelv_fac, kimt, act_coeff, dydt_erh_flag, H2Oi, wat_hist, self): +def dydt_rec(y, reac_coef, step, num_sb, num_comp, core_diss, kelv_fac, kimt, act_coeff, dydt_erh_flag, H2Oi, wat_hist, pconc, self): # number of particle size bins excluding wall num_asb = num_sb-self.wall_on - # loop through components to record the tendency of - #change, note that components can be grouped, e.g. RO2 for non-HOM-RO2 + # loop through components to record the tendency of change, note that components can be grouped, e.g. RO2 for non-HOM-RO2 dydtnames = self.dydt_vst['comp_names'] for comp_name in dydtnames: # get name of this component @@ -43,29 +40,21 @@ def dydt_rec(y, reac_coef, step, num_sb, num_comp, core_diss, compi = self.dydt_vst[key_name] # open relevant dictionary value containing reaction numbers and results key_name = str(str(comp_name) + '_res') - dydt_rec = self.dydt_vst[key_name] - if hasattr(self, 'sim_ci_file'): - # open relevant dictionary value containing estimated continuous influx - key_name = str(str(comp_name) + '_ci') - ci_array = self.dydt_vst[key_name] - # open relevant dictionary value containing flag - # for whether component is reactant (1) or product (0) in each reaction + dydt_rec = self.dydt_vst[key_name] + # open relevant dictionary value containing flag for whether component is reactant (1) or product (0) in each reaction key_name = str(str(comp_name) + '_reac_sign') reac_sign = self.dydt_vst[key_name] # keep count on relevant reactions reac_count = 0 # loop through relevant reactions - # note that final three rows are for - # particle- and wall-partitioning and dilution - for i in dydt_rec[0, 0:-3]: + for i in dydt_rec[0, 0:-2]: # final two rows for particle- and wall-partitioning i = int(i) # ensure reaction index is integer - this necessary because the dydt_rec array is float (the tendency to change records beneath its first row are float) # estimate gas-phase change tendency for each reaction involving this component gprate = ((y[self.rindx_g[i, 0:self.nreac_g[i]]]**self.rstoi_g[i, 0:self.nreac_g[i]]).prod())*reac_coef[i] dydt_rec[step+1, reac_count] += reac_sign[reac_count]*((gprate)) reac_count += 1 # keep count on relevant reactions - # now estimate and record tendency to change due - # to particle- and wall-partitioning + # now estimate and record tendency to change due to particle- and wall-partitioning # particle-partitioning # if efflorescence has occurred (modelled inside act_coeff_update), then need # to account for the immediate transfer of water from particles to gas @@ -78,7 +67,7 @@ def dydt_rec(y, reac_coef, step, num_sb, num_comp, core_diss, for ibin in range(num_asb-1): # particle bin loop Csit = y[num_comp*(ibin+1):num_comp*(ibin+2)] conc_sum = np.zeros((1)) - if (sum(sum(self.pconc > 0.)) > 0): # if seed particles present + if (sum(sum(pconc > 0.)) > 0): # if seed particles present conc_sum[0] = ((Csit.sum()-sum(Csit[self.seedi]))+sum(Csit[self.seedi]*core_diss)) else: conc_sum[0] = Csit.sum() @@ -102,12 +91,4 @@ def dydt_rec(y, reac_coef, step, num_sb, num_comp, core_diss, # note sum over all wall bins dydt_rec[step+1, reac_count+1] -= np.sum(dydt_all[:, compi]) - # dilution - if (self.dil_fac_now > 0): - dydt_rec[step+1, reac_count+2] -= y[compi]*self.dil_fac_now - - # estimated continuous influx - if (hasattr(self, 'sim_ci_file') and step < ci_array.shape[0]): - ci_array[step, 0] = -1*np.sum(dydt_rec[step+1, :]) - return(self) diff --git a/PyCHAM/eqn_interr.py b/PyCHAM/eqn_interr.py index f9aa2a2d..2a9d13bf 100755 --- a/PyCHAM/eqn_interr.py +++ b/PyCHAM/eqn_interr.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''module to interrogate equations to withdraw essential information for solution''' # code to extract the equation information for chemical reactions required for @@ -29,7 +29,7 @@ import openbabel.pybel as pybel import sys -def eqn_interr(num_sb, erf, err_mess, self): +def eqn_interr(comp_name, comp_smil, num_sb, self): # inputs: ---------------------------------------------------------------------------- # self.eqn_num - number of equations @@ -37,8 +37,8 @@ def eqn_interr(num_sb, erf, err_mess, self): # self.aqeqn_list - aqueous-phase equations in list of strings # self.sueqn_list - surface (e.g. wall) equations in list of strings # self.chem_sch_mrk - markers for separating sections of the chemical scheme - # self.comp_xmlname - name string of components in xml file (not SMILES) - # self.comp_smil - SMILES from xml file + # comp_name - name string of components in xml file (not SMILES) + # comp_smil - SMILES from xml file # num_sb - number of size bins # self - reference to PyCHAM # ------------------------------------------------------------------------------------ @@ -85,17 +85,14 @@ def eqn_interr(num_sb, erf, err_mess, self): njac = np.zeros((self.eqn_num[0], 1)) # indices of Jacobian to affect per equation (rows) jac_indx = np.zeros((self.eqn_num[0], 1)) - # a list for the name strings of components - # presented in the scheme (not SMILES) + # a new list for the name strings of components presented in the scheme (not SMILES) self.comp_namelist = [] - # list for the SMILE strings of components present in the chemical scheme - comp_list = [] + comp_list = [] # list for the SMILE strings of components present in the chemical scheme # list of Pybel objects of components in chemical scheme Pybel_objects = [] - comp_num = 0 # count the number of unique components in the chemical scheme + comp_num = 0 # count the number of unique components in the chemical scheme + self.RO_indx = [] # empty list for holding indices of alkoxy components self.gen_num = [] # for holding generation numbers of components - self.RO2_in_rrc = np.empty(0) # whether 'RO2' in the reaction rate coefficient - self.RO_indx = [] # indices of alkoxy radicals # --------------------------------------------------------------------- max_no_reac = 0. # log maximum number of reactants in a reaction @@ -103,7 +100,7 @@ def eqn_interr(num_sb, erf, err_mess, self): # loop through gas-phase equations line by line and extract the required information for eqn_step in range(self.eqn_num[0]): - + line = self.eqn_list[eqn_step] # extract this line # reset list of SMILE strings representing reactants and @@ -218,7 +215,6 @@ def eqn_interr(num_sb, erf, err_mess, self): rate_ex = formatting.SN_conversion(rate_ex) # convert the rate coefficient expressions into Python readable commands rate_ex = formatting.convert_rate_mcm(rate_ex) - if (rate_ex.find('EXP') != -1): print('Error in reaction rate coefficient expression: ', rate_ex) sys.exit() @@ -226,17 +222,13 @@ def eqn_interr(num_sb, erf, err_mess, self): # store the reaction rate coefficient for this equation # (/s once any inputs applied) reac_coef.append(rate_ex) - if 'RO2' in rate_ex: - self.RO2_in_rrc = np.concatenate((self.RO2_in_rrc, np.ones(1))) - else: - self.RO2_in_rrc = np.concatenate((self.RO2_in_rrc, np.zeros(1))) + # extract the stoichiometric number of the component in current equation reactant_step = 0 product_step = 0 stoich_regex = r"^\d*\.\d*|^\d*" numr = len(reactants) # number of reactants in this equation - reac_SMILES = [] # left hand side of equations (losses) for reactant in reactants: @@ -254,15 +246,13 @@ def eqn_interr(num_sb, erf, err_mess, self): jac_stoi[eqn_step, reactant_step] = -1*stoich_num if name_only not in self.comp_namelist: # if new component encountered - # add to chemical scheme name list - self.comp_namelist.append(name_only) + self.comp_namelist.append(name_only) # add to chemical scheme name list # convert MCM chemical names to SMILES # index where xml file name matches reaction component name - name_indx = self.comp_xmlname.index(name_only) - name_SMILE = self.comp_smil[name_indx] # SMILES of component - reac_SMILES.append(name_SMILE) - + name_indx = comp_name.index(name_only) + name_SMILE = comp_smil[name_indx] # SMILES of component + comp_list.append(name_SMILE) # list SMILE names name_indx = comp_num # allocate index to this species # generate pybel object @@ -271,17 +261,13 @@ def eqn_interr(num_sb, erf, err_mess, self): # append to Pybel object list Pybel_objects.append(Pybel_object) - # check if alkoxy radical present in this - # component and that component is organic + # check if alkoxy radical present in this component and that component is organic if ('[O]' in name_SMILE): - if ('C' in name_SMILE or 'c' in name_SMILE): - # if it is an alkoxy radical (rather than - # alkyl peroxy radical) add its index to list - # ensure it's not alkyl peroxy radical - if ('O[O]' not in name_SMILE and - '[O]O' not in name_SMILE): + if ('C' in name_SMILE or 'C' in name_SMILE): + # if it is an alkoxy radical (rather than alkyl peroxy radical) add its index to list + if ('O[O]' not in name_SMILE and '[O]O' not in name_SMILE): # ensure it's not alkyl peroxy radical self.RO_indx.append(comp_num) - + comp_num += 1 # number of unique species @@ -289,16 +275,14 @@ def eqn_interr(num_sb, erf, err_mess, self): # existing index name_indx = self.comp_namelist.index(name_only) name_SMILE = comp_list[name_indx] - reac_SMILES.append(name_SMILE) # store reactant SMILE for this equation SMILES_this_eq.append(name_SMILE) name_only_this_eq.append(name_only) # store reactant index - # check if index already present in this reaction - - # i.e. component appears more than once - if (sum(rindx[eqn_step, 0:reactant_step] == int(name_indx)) > 0): + # check if index already present - i.e. component appears more than once + if sum(rindx[eqn_step, 0:reactant_step]==int(name_indx))>0: # get existing index of this component exist_indx = (np.where(rindx[eqn_step, 0:reactant_step]==(int(name_indx))))[0] # add to existing stoichiometry @@ -327,8 +311,7 @@ def eqn_interr(num_sb, erf, err_mess, self): if (re.findall(stoich_regex, product)[0] != ''): stoich_num = float(re.findall(stoich_regex, product)[0]) - # name with no stoich number# name with no stoich number - name_only = re.sub(stoich_regex, '', product) + name_only = re.sub(stoich_regex, '', product) # name with no stoich number elif (re.findall(stoich_regex, product)[0] == ''): stoich_num = 1. @@ -343,17 +326,23 @@ def eqn_interr(num_sb, erf, err_mess, self): # convert MCM chemical names to SMILES # index where xml file name matches reaction component name - name_indx = self.comp_xmlname.index(name_only) - name_SMILE = self.comp_smil[name_indx] + name_indx = comp_name.index(name_only) + name_SMILE = comp_smil[name_indx] - # list SMILE string of parsed species - comp_list.append(name_SMILE) + comp_list.append(name_SMILE) # list SMILE string of parsed species name_indx = comp_num # allocate index to this species # Generate pybel object Pybel_object = pybel.readstring('smi', name_SMILE) # append to Pybel object list - Pybel_objects.append(Pybel_object) - + Pybel_objects.append(Pybel_object) + + # check if alkoxy radical present in this component and that component is organic + if ('[O]' in name_SMILE): + if ('C' in name_SMILE or 'C' in name_SMILE): + # if it is an alkoxy radical (rather than alkyl peroxy radical) add its index to list + if ('O[O]' not in name_SMILE and '[O]O' not in name_SMILE): # ensure it's not alkyl peroxy radical + self.RO_indx.append(comp_num) + comp_num += 1 # number of unique species else: # if it's a species already encountered @@ -406,8 +395,7 @@ def eqn_interr(num_sb, erf, err_mess, self): reac_min_gen = 0 ap_rad_f = 0 # flag for whether reactants include radicals nzr = 0 # flag for non-zero generation number reactants - # prepare to store components that appear first as - # a reactant rather than product + # prepare to store components that appear first as a reactant rather than product early_comp = [] # loop through components in this equation @@ -448,27 +436,20 @@ def eqn_interr(num_sb, erf, err_mess, self): # index of this reactant reac_index = self.comp_namelist.index(name_only) - # if first appearance of this componenet - # is as a reactant, + # if first appearance of this componenet is as a reactant, # then store and wait for when it appears as a product if (reac_index >= len(self.gen_num)): self.gen_num.append(0) early_comp.append(name_only) continue - # check on whether this component is - # an alkyl peroxy radical + # check on whether this component is an alkyl peroxy radical if ('[O]O' in SMILEi or 'O[O]' in SMILEi): - # flag that an alkyl peroxy - # radical in reactants - ap_rad_f = 1 + ap_rad_f = 1 # flag that an alkyl peroxy radical in reactants - # if this component appears in the chemical - # scheme first as a - # reactant (rather than product), and is a - # methane-related - # oxidised molecule, then use it's generation - # number of one + # if this component appears in the chemical scheme first as a + # reactant (rather than product), and is a methane-related + # oxidised molecule, then use it's generation number of one if (reac_index >= len(self.gen_num) and numC == 1 and numO >= 1): # if it's the first non-zero generation number reactant if (nzr > 0): @@ -513,7 +494,7 @@ def eqn_interr(num_sb, erf, err_mess, self): self.gen_num[self.comp_namelist.index(name_only)] = prod_gen else: # if this component is on first appearance during this loop self.gen_num.append(prod_gen) - + # remove fillers and flatten index for arranging concentrations # ready for reaction rate coefficient calculation self.y_arr_g = y_arr[y_arr != -9999] @@ -548,36 +529,6 @@ def eqn_interr(num_sb, erf, err_mess, self): self.njac_g = njac.astype(int) self.jac_indx_g = jac_indx.astype(int) - # check for whether seed components are in gas-phase chemical scheme - for sname in self.seed_name: - # core dealt with in init_conc - if sname not in self.comp_namelist and sname != 'core': - # include in chemical scheme name list - self.comp_namelist.append(sname) - # increase number of components to - # account for this component - comp_num += 1 - # convert MCM chemical names to SMILES - # index where xml file name matches component name - try: - name_indx = self.comp_xmlname.index(sname) - except: - erf = 1 # raise error - err_mess = str('Error: inside eqn_interr, seed component ' + - str(sname) + ' not found in xml file.') - return(comp_list, Pybel_objects, comp_num, erf, err_mess, self) - - # get SMILES string - name_SMILE = self.comp_smil[name_indx] - # list SMILE names - comp_list.append(name_SMILE) - - # generate pybel object - Pybel_object = pybel.readstring('smi', name_SMILE) - - # append to Pybel object list - Pybel_objects.append(Pybel_object) - # same for aqueous-phase and surface (e.g. wall) reactions ------------ for phasei in range(2): # 0 for aqueous-phase and 1 for surface (e.g. wall) reactions @@ -625,8 +576,7 @@ def eqn_interr(num_sb, erf, err_mess, self): max_no_reac = 0. # log maximum number of reactants in a reaction max_no_prod = 0. # log maximum number of products in a reaction - # loop through chemical equations line by line and extract the - # required information + # loop through chemical equations line by line and extract the required information for eqn_step in range(self.eqn_num[phasei+1]): if (phasei == 0): # aqueous-phase reactions @@ -717,7 +667,7 @@ def eqn_interr(num_sb, erf, err_mess, self): # store the reaction rate coefficient for this equation # (/s once any inputs applied) reac_coef.append(rate_ex) - + # extract the stoichiometric number of the component in current equation reactant_step = 0 product_step = 0 @@ -728,8 +678,7 @@ def eqn_interr(num_sb, erf, err_mess, self): for reactant in reactants: if (re.findall(stoich_regex, reactant)[0] != ''): - stoich_num = float(re.findall( - stoich_regex, reactant)[0]) + stoich_num = float(re.findall(stoich_regex, reactant)[0]) # name with no stoich number name_only = re.sub(stoich_regex, '', reactant) elif (re.findall(stoich_regex, reactant)[0] == ''): @@ -740,18 +689,14 @@ def eqn_interr(num_sb, erf, err_mess, self): rstoi[eqn_step, reactant_step] = stoich_num jac_stoi[eqn_step, reactant_step] = -1*stoich_num - # if new component encountered - if name_only not in self.comp_namelist: - # add to chemical scheme name list - self.comp_namelist.append(name_only) + if name_only not in self.comp_namelist: # if new component encountered + self.comp_namelist.append(name_only) # add to chemical scheme name list # convert MCM chemical names to SMILES - if name_only in self.comp_xmlname: - # index where xml file name - # matches reaction component name - name_indx = self.comp_xmlname.index(name_only) - # SMILES of component - name_SMILE = self.comp_smil[name_indx] + if name_only in comp_name: + # index where xml file name matches reaction component name + name_indx = comp_name.index(name_only) + name_SMILE = comp_smil[name_indx] # SMILES of component else: print(str('Error: inside eqn_parser, chemical scheme name '+str(name_only)+' not found in xml file')) sys.exit() @@ -778,8 +723,7 @@ def eqn_interr(num_sb, erf, err_mess, self): name_indx = self.comp_namelist.index(name_only) # store reactant index - # check if index already present - i.e. component - # appears more than once + # check if index already present - i.e. component appears more than once # as a reactant in this reaction if sum(rindx[eqn_step, 0:reactant_step] == int(name_indx))>0: # get existing index of this component @@ -801,8 +745,8 @@ def eqn_interr(num_sb, erf, err_mess, self): # number of reactants in this equation nreac[eqn_step] = int(reactant_step) - - # record 1D array of stoichiometries per equation + + # record 1D array of stoichiometries per equation rstoi_flat = np.append(rstoi_flat, rstoi[eqn_step, 0:int(reactant_step)]) # right hand side of equations (gains) @@ -824,15 +768,14 @@ def eqn_interr(num_sb, erf, err_mess, self): # convert MCM chemical names to SMILES # index where xml file name matches reaction component name - if name_only in self.comp_xmlname: - name_indx = self.comp_xmlname.index(name_only) - name_SMILE = self.comp_smil[name_indx] + if name_only in comp_name: + name_indx = comp_name.index(name_only) + name_SMILE = comp_smil[name_indx] else: print('Error: inside eqn_interr, chemical scheme name '+str(name_only)+' not found in xml file') sys.exit() - # list SMILE string of parsed species - comp_list.append(name_SMILE) + comp_list.append(name_SMILE) # list SMILE string of parsed species name_indx = comp_num # allocate index to this species # generate pybel object @@ -840,8 +783,7 @@ def eqn_interr(num_sb, erf, err_mess, self): # append to Pybel object list Pybel_objects.append(Pybel_object) - # check if alkoxy radical present in - # this component and that component is organic + # check if alkoxy radical present in this component and that component is organic if ('[O]' in name_SMILE): if ('C' in name_SMILE or 'C' in name_SMILE): # if it is an alkoxy radical (rather than alkyl peroxy radical) add its index to list @@ -855,8 +797,7 @@ def eqn_interr(num_sb, erf, err_mess, self): name_indx = self.comp_namelist.index(name_only) # store product index - # check if index already present - i.e. - # component appears more than once + # check if index already present - i.e. component appears more than once if sum(pindx[eqn_step, 0:product_step]==int(name_indx))>0: # get existing index of this component exist_indx = (np.where(pindx[eqn_step, 0:product_step]==(int(name_indx))))[0] @@ -912,14 +853,14 @@ def eqn_interr(num_sb, erf, err_mess, self): # include final columns self.reac_col_aq = np.append(self.reac_col_aq, self.reac_col_aq[-1] + nreac[-1]) self.prod_col_aq = np.append(self.prod_col_aq, self.prod_col_aq[-1] + nprod[-1]) - + # tag other aqueous-phase arrays self.rindx_aq = rindx self.pindx_aq = pindx self.rstoi_aq = rstoi self.pstoi_aq = pstoi self.jac_stoi_aq = jac_stoi - self.rstoi_flat_aq = np.squeeze(rstoi_flat) + self.rstoi_flat_aq = rstoi_flat self.pstoi_flat_aq = pstoi_flat self.nreac_aq = nreac self.nprod_aq = nprod @@ -965,44 +906,5 @@ def eqn_interr(num_sb, erf, err_mess, self): self.jac_den_indx_su = jac_den_indx.astype(int) self.njac_su = njac.astype(int) self.jac_indx_su = jac_indx.astype(int) - - # flag for whether water included in chemical scheme - # and number of components to add to chemical scheme - # components in other parts of code - if ('H2O' in self.comp_namelist): - self.H2O_in_cs = 1 - else: - self.H2O_in_cs = 2 - - # check on whether seed components included in chemical scheme - for seedi in self.seed_name: - if seedi == 'core': # core dealt with in init_conc - continue - if seedi not in self.comp_namelist: - self.comp_namelist.append(seedi) - comp_num += 1 - if seedi in self.comp_xmlname: - - # get index in xml file - name_indx = self.comp_xmlname.index(seedi) - # get SMILE string - name_SMILE = self.comp_smil[name_indx] - else: - print('Error: inside eqn_interr, chemical scheme name '+str(name_only)+' not found in xml file') - sys.exit() - - # list SMILE string of parsed species - comp_list.append(name_SMILE) - - # generate pybel object - Pybel_object = pybel.readstring('smi', name_SMILE) - # append to Pybel object list - Pybel_objects.append(Pybel_object) - - # get indices of observed gas-phase components - if hasattr(self, 'obs_comp'): - for i in range(len(self.obs_comp)): - self.obs_comp_i[i] = self.comp_namelist.index( - self.obs_comp[i]) - - return(comp_list, Pybel_objects, comp_num, erf, err_mess, self) + + return(comp_list, Pybel_objects, comp_num, self) \ No newline at end of file diff --git a/PyCHAM/eqn_pars.py b/PyCHAM/eqn_pars.py index 09210111..436f1e7c 100755 --- a/PyCHAM/eqn_pars.py +++ b/PyCHAM/eqn_pars.py @@ -1,272 +1,254 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## -'''parses the input files to automatically create the solver file''' -# input files are interpreted and used to create the necessary -# arrays and python files to solve problem - -import numpy as np -import sch_interr -import xml_interr -import eqn_interr -import photo_num -import write_dydt_rec -import write_ode_solv -import write_rate_file -import write_hyst_eq -import jac_setup -import aq_mat_prep - -# define function to extract the chemical mechanism -def extr_mech(int_tol, num_sb, drh_str, erh_str, self): - - # inputs: ---------------------------------------------------- - # self.sch_name - file name of chemical scheme - # self.chem_sch_mrk - markers to identify different sections of - # the chemical scheme - # self.xml_name - name of xml file - # self.photo_path - path to file containing absorption - # cross-sections and quantum yields - # self.con_infl_nam - chemical scheme names of components with - # continuous influx - # int_tol - integration tolerances - # self.wall_on - marker for whether to include wall partitioning - # num_sb - number of size bins (including any wall) - # self.const_comp - chemical scheme name of components with - # constant concentration - # drh_str - string from user inputs describing - # deliquescence RH (fraction 0-1) as function of temperature (K) - # erh_str - string from user inputs describing - # efflorescence RH (fraction 0-1) as function of temperature (K) - # self.dil_fac - fraction of chamber air extracted/s - # self.sav_nam - name of folder to save results to - # self.pcont - flag for whether seed particle injection is - # instantaneous (0) or continuous (1) - # self - reference to PyCHAM program - # ------------------------------------------------------------ - - # getting observation details ----------------------- - # note this must come before the call to eqn_interr - # so that any seed components not included in the - # chemical scheme are identified - # if observation file provided for constraint, then - # get observations - if hasattr(self, 'obs_file') and self.obs_file != []: - - from obs_file_open import obs_file_open - self = obs_file_open(self) - # if no observation file, then remove any stored observed values - else: - if hasattr(self, 'obs_comp'): - delattr(self, 'obs_comp') - - # -------------------------------------------------- - - # starting error flag and message (assumes no errors) - erf = 0 - err_mess = '' - - f_open_eqn = open(self.sch_name, mode='r') # open the chemical scheme file - # read the file and store everything into a list - total_list_eqn = f_open_eqn.readlines() - f_open_eqn.close() # close file - - # interrogate scheme to list equations - [rrc, rrc_name, RO2_names, self] = sch_interr.sch_interr(total_list_eqn, self) - # interrogate xml to list all component names and SMILES - [err_mess_new, self] = xml_interr.xml_interr(self) - - # get equation information for chemical reactions - [comp_list, Pybel_objects, comp_num, erf, err_mess, self] = eqn_interr.eqn_interr( - num_sb, erf, err_mess, self) - - if (erf != 0): # exit and display error, if it exists - return([], [], [], [], erf, err_mess, self) - - # prepare aqueous-phase and surface (e.g. wall) reaction matrices for applying - # to reaction rate calculation - # if aqueous-phase or surface (e.g. wall) reactions present - if (self.eqn_num[1] > 0 or self.eqn_num[2] > 0): - [] = aq_mat_prep.aq_mat_prep(num_sb, comp_num, self) - - - # if particle-phase equations are provided by particles - # not turned on then raise an error - if (self.eqn_num[1] > 0 and num_sb-self.wall_on == 0): - erf = 1 # raise error - err_mess = str('Error: ' + str(self.eqn_num[1]) + ' particle-phase ' + - 'reactions were registered (from the chemical scheme input file), but ' + - 'no particle size bins have been invoked (number_size_bins variable in ' + - 'the model variables input file). Please ensure consistency. (message ' + - 'generated by eqn_pars.py module)') - - # get index of components with continuous influx/concentration ----------- - # empty array for storing index of components with constant influx - self.con_infl_indx = np.zeros((len(self.con_infl_nam))) - self.con_C_indx = np.zeros((self.const_comp.shape[0], - self.const_comp.shape[1])).astype('int') - delete_row_list = [] # prepare for removing rows of unrecognised components - - icon = 0 # count on constant influxes - - for i in range (len(self.con_infl_nam)): - - if (self.con_infl_nam[icon] == 'H2O'): # if water influxed - # if water not included explicitly in chemical schemes - # (note it is accounted for later in init_conc) - if (self.H2O_in_cs == 2): - self.con_infl_indx[icon] = int(comp_num) - icon += 1 # count on constant influxes - continue - else: # if water in chemical scheme - self.con_infl_indx[icon] = self.comp_namelist.index( - self.con_infl_nam[icon]) - icon += 1 # count on constant influxes - continue - - # if we want to remove continous influxes - # not present in the chemical scheme - if (self.remove_influx_not_in_scheme == 1): - - try: - # index of where components with continuous - # influx occur in list of components - self.con_infl_indx[icon] = self.comp_namelist.index( - self.con_infl_nam[icon]) - except: - # remove names of unrecognised components - self.con_infl_nam = np.delete(self.con_infl_nam, (icon), axis=0) - # remove emissions of unrecognised components - self.con_infl_C = np.delete(self.con_infl_C, (icon), axis = 0) - # remove empty indices of unrecognised components - self.con_infl_indx = np.delete( - self.con_infl_indx, (icon), axis = 0) - icon -= 1 # count on constant influxes - else: - - try: - # index of where components with continuous - # influx occur in list of components - self.con_infl_indx[i] = self.comp_namelist.index( - self.con_infl_nam[i]) - except: - erf = 1 # raise error - - err_mess = str('Error: continuous influx component with name ' + str(self.con_infl_nam[i]) + ' has not been identified in the chemical scheme, please check it is present and the chemical scheme markers are correct') - - icon += 1 # count on continuous influxes - - if len(self.con_infl_nam) > 0: - - # get ascending indices of components with continuous influx - si = self.con_infl_indx.argsort() - # order continuous influx indices, influx - # rates and names ascending by component index - self.con_infl_indx = (self.con_infl_indx[si]).astype('int') - self.con_infl_C = (self.con_infl_C[si]) - self.con_infl_nam = (self.con_infl_nam[si]) - - # components with constant concentration - for i in range(self.const_comp.shape[0]): - for it in range(self.const_comp.shape[1]): - try: - # index of where constant concentration components occur in list - # of components - self.con_C_indx[i, it] = self.comp_namelist.index( - self.const_comp[i, it]) - - except: - # if a component doesn't appear at a given time then provide - # a marker for no component - if (self.const_comp[i, it] == ''): - self.con_C_indx[i, it] = -1e6 - continue - - # if water then we know it will be the next - # component to - # be appended to the component list - if (self.const_comp[i, it] == 'H2O'): - self.con_C_indx[i] = len( - self.comp_namelist) - else: # if not water - erf = 1 # raise error - err_mess = str('''Error: constant - concentration - component with name ''' + - str(self.const_comp[i]) + ''' - has not been identified in the - chemical scheme, - please check it is present and the - chemical scheme markers are correct''') - - # ------------------------------------------------------------- - # check if water in continuous influx components - if ('H2O' in self.con_infl_nam): - - self.H2Oin = 1 # flag for water influx - - # index of water in continuous influx - wat_indx = self.con_infl_nam.tolist().index('H2O') - - # get influx rate of water - self.con_infl_H2O = self.con_infl_C[wat_indx, :].reshape(1, -1) - - # do not allow continuous influx of water in the standard ode - # solver, instead deal with it inside the water ode-solver - self.con_infl_C = np.delete(self.con_infl_C, wat_indx, axis=0) - self.con_infl_indx = np.delete(self.con_infl_indx, wat_indx, axis=0) - self.con_infl_nam = np.delete(self.con_infl_nam, wat_indx, axis=0) - else: - self.H2Oin = 0 # flag for no water influx - - # ensure integer - self.con_infl_indx = self.con_infl_indx.astype('int') - - [rowvals, colptrs, self] = jac_setup.jac_setup(comp_num, num_sb, - (num_sb-self.wall_on), self) - - # call function to generate ordinary differential equation (ODE) - # solver module, add two to comp_num to account for water - # and core component - write_ode_solv.ode_gen(int_tol, rowvals, comp_num+self.H2O_in_cs, - (num_sb-self.wall_on), 0, self) - - # call function to generate reaction rate calculation module - write_rate_file.write_rate_file(rrc, rrc_name, 0, self) - - # call function to generate module that tracks change tendencies - # of certain components - write_dydt_rec.write_dydt_rec(self) - - # write the module for estimating deliquescence and efflorescence - # relative humidities as a function of temperature - write_hyst_eq.write_hyst_eq(drh_str, erh_str, self) - - # get number of photolysis equations - Jlen = photo_num.photo_num(self.photo_path) - - # in case equation parsing to be skipped in further simulations - self.rowvals = rowvals; self.colptrs = colptrs; self.comp_num = comp_num; - self.rel_SMILES = comp_list; self.Pybel_objects = Pybel_objects; self.Jlen = Jlen - - return(rowvals, colptrs, comp_num, - Jlen, erf, err_mess, self) +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## +'''parses the input files to automatically create the solver file''' +# input files are interpreted and used to create the necessary +# arrays and python files to solve problem + +import numpy as np +import sch_interr +import xml_interr +import eqn_interr +import photo_num +import RO2_indices +import write_dydt_rec +import write_ode_solv +import write_rate_file +import write_hyst_eq +import jac_setup +import aq_mat_prep + +# define function to extract the chemical mechanism +def extr_mech(int_tol, num_sb, + drh_str, erh_str, sav_nam, pcont, self): + + # inputs: ---------------------------------------------------- + # self.sch_name - file name of chemical scheme + # self.chem_sch_mrk - markers to identify different sections of + # the chemical scheme + # self.xml_name - name of xml file + # self.photo_path - path to file containing absorption + # cross-sections and quantum yields + # self.con_infl_nam - chemical scheme names of components with + # constant influx + # int_tol - integration tolerances + # self.wall_on - marker for whether to include wall partitioning + # num_sb - number of size bins (including any wall) + # self.const_comp - chemical scheme name of components with + # constant concentration + # drh_str - string from user inputs describing + # deliquescence RH (fraction 0-1) as function of temperature (K) + # erh_str - string from user inputs describing + # efflorescence RH (fraction 0-1) as function of temperature (K) + # self.dil_fac - fraction of chamber air extracted/s + # sav_nam - name of folder to save results to + # pcont - flag for whether seed particle injection is + # instantaneous (0) or continuous (1) + # self - reference to PyCHAM program + # ------------------------------------------------------------ + + # starting error flag and message (assumes no errors) + erf = 0 + err_mess = '' + + f_open_eqn = open(self.sch_name, mode='r') # open the chemical scheme file + # read the file and store everything into a list + total_list_eqn = f_open_eqn.readlines() + f_open_eqn.close() # close file + + # interrogate scheme to list equations + [rrc, rrc_name, RO2_names, self] = sch_interr.sch_interr(total_list_eqn, self) + + # interrogate xml to list all component names and SMILES + [err_mess_new, comp_smil, comp_name] = xml_interr.xml_interr(self.xml_name) + + # get equation information for chemical reactions + [comp_list, Pybel_objects, comp_num, self] = eqn_interr.eqn_interr(comp_name, comp_smil, num_sb, self) + + # prepare aqueous-phase and surface (e.g. wall) reaction matrices for applying to reaction rate calculation + if (self.eqn_num[1] > 0 or self.eqn_num[2] > 0): # if aqueous-phase or surface (e.g. wall) reactions present + [] = aq_mat_prep.aq_mat_prep(num_sb, comp_num, self) + + # if particle-phase equations are provided by particles not turned on then raise an error + if (self.eqn_num[1] > 0 and num_sb-self.wall_on == 0): + erf = 1 # raise error + err_mess = str('Error: ' +str(self.eqn_num[1]) + ' particle-phase reactions were registered (from the chemical scheme input file), but no particle size bins have been invoked (number_size_bins variable in the model variables input file). Please ensure consistency. (message generated by eqn_pars.py module)') + + # get index of components with constant influx/concentration ----------- + # empty array for storing index of components with constant influx + self.con_infl_indx = np.zeros((len(self.con_infl_nam))) + self.con_C_indx = np.zeros((len(self.const_comp))).astype('int') + delete_row_list = [] # prepare for removing rows of unrecognised components + + icon = 0 # count on constant influxes + + for i in range (len(self.con_infl_nam)): + + # water not included explicitly in chemical schemes but accounted for later in init_conc + if (self.con_infl_nam[icon] == 'H2O'): + self.con_infl_indx[icon] = int(comp_num) + icon += 1 # count on constant influxes + continue + + # if we want to remove constant influxes + # not present in the chemical scheme + if (self.remove_influx_not_in_scheme == 1): + + try: + # index of where components with constant influx occur in list of components + self.con_infl_indx[icon] = self.comp_namelist.index(self.con_infl_nam[icon]) + except: + # remove names of unrecognised components + self.con_infl_nam = np.delete(self.con_infl_nam, (icon), axis=0) + # remove emissions of unrecognised components + self.con_infl_C = np.delete(self.con_infl_C, (icon), axis = 0) + # remove empty indices of unrecognised components + self.con_infl_indx = np.delete(self.con_infl_indx, (icon), axis = 0) + icon -= 1 # count on constant influxes + else: + + try: + # index of where components with constant influx occur in list of components + self.con_infl_indx[i] = self.comp_namelist.index(self.con_infl_nam[i]) + except: + erf = 1 # raise error + err_mess = str('Error: constant influx component with name ' +str(self.con_infl_nam[i]) + ' has not been identified in the chemical scheme, please check it is present and the chemical scheme markers are correct') + + icon += 1 # count on constant influxes + + if len(self.con_infl_nam) > 0: + + # get ascending indices of components with continuous influx + si = self.con_infl_indx.argsort() + # order constant influx indices, influx rates and names ascending by component index + self.con_infl_indx = (self.con_infl_indx[si]).astype('int') + self.con_infl_C = (self.con_infl_C[si]) + self.con_infl_nam = (self.con_infl_nam[si]) + + for i in range (len(self.const_comp)): + try: + # index of where constant concentration components occur in list + # of components + self.con_C_indx[i] = self.comp_namelist.index(self.const_comp[i]) + except: + # if water then we know it will be the next component to be appended to the component list + if (self.const_comp[i] == 'H2O'): + self.con_C_indx[i] = len(self.comp_namelist) + else: # if not water + erf = 1 # raise error + err_mess = str('Error: constant concentration component with name ' + str(self.const_comp[i]) + ' has not been identified in the chemical scheme, please check it is present and the chemical scheme markers are correct') + + + if hasattr(self, 'obs_file') and self.obs_file != []: # if observation file provided for constraint + + import openpyxl + import os + #os.getcwd() + + self.obs_file = str(self.obs_file) + wb = openpyxl.load_workbook(filename = self.obs_file) + sheet = wb['PyCHAMobs'] + # time (seconds) is in first column, components in later columns + ic = 0 # count on row iteration + for i in sheet.iter_rows(values_only=True): # loop through rows + if (ic == 0): + names_xlsx = i[1::] # get chemical scheme names of components + self.obs_comp = [] # prepare for names + for oc in names_xlsx: + if oc != None: + self.obs_comp.append(oc) + + # get number of components to consider + nc_obs = len(self.obs_comp) + # prepare to store observations, not forgetting a column for time + self.obs = np.zeros((1, nc_obs+1)) + + else: + if ic > 1: # add row onto data array + self.obs = np.concatenate((self.obs, (np.zeros((1, nc_obs+1)))), axis=0) + self.obs[ic-1, :] = i[0:nc_obs+1] + + ic += 1 # count on row iteration + + wb.close() # close excel file + + # get indices of components with concentrations to fit observations + self.obs_comp_i = np.zeros((len(self.obs_comp))).astype('int') + for i in range(len(self.obs_comp)): + self.obs_comp_i[i] = self.comp_namelist.index(self.obs_comp[i]) + + # --------------------------------------------------------------------- + + if (comp_num in self.con_infl_indx): + + self.H2Oin = 1 # flag for water influx + self.con_infl_H2O = self.con_infl_C[self.con_infl_indx==comp_num, :] + + # index of water in continuous influx array + wat_indx = self.con_infl_indx==comp_num + + # do not allow continuous influx of water in the standard ode + # solver, instead deal with it inside the water ode-solver + self.con_infl_C = np.delete(self.con_infl_C, wat_indx, axis=0) + self.con_infl_indx = np.delete(self.con_infl_indx, wat_indx, axis=0) + else: + self.H2Oin = 0 # flag for no water influx + + + # ensure integer + self.con_infl_indx = self.con_infl_indx.astype('int') + + [rowvals, colptrs, jac_part_indx, jac_wall_indx, jac_extr_indx, self] = jac_setup.jac_setup(comp_num, + num_sb, (num_sb-self.wall_on), self) + + # call function to generate ordinary differential equation (ODE) + # solver module, add two to comp_num to account for water and core component + write_ode_solv.ode_gen(int_tol, rowvals, comp_num+2, + (num_sb-self.wall_on), 0, sav_nam, pcont, self) + + # call function to generate reaction rate calculation module + write_rate_file.write_rate_file(rrc, rrc_name, 0, self) + + # call function to generate module that tracks change tendencies + # of certain components + write_dydt_rec.write_dydt_rec() + + # write the module for estimating deliquescence and efflorescence + # relative humidities as a function of temperature + write_hyst_eq.write_hyst_eq(drh_str, erh_str) + + # get index of components in the peroxy radical list + self = RO2_indices.RO2_indices(RO2_names, self) + + # get index of HOM-RO2 radicals + self = RO2_indices.HOMRO2_indices(self) + + # get number of photolysis equations + Jlen = photo_num.photo_num(self.photo_path) + + # in case equation parsing to be skipped in further simulations + self.rowvals = rowvals; self.colptrs = colptrs; self.jac_wall_indx = jac_wall_indx + self.jac_part_indx = jac_part_indx; self.jac_extr_indx = jac_extr_indx; self.comp_num = comp_num + self.rel_SMILES = comp_list; self.Pybel_objects = Pybel_objects; self.Jlen = Jlen + self.comp_xmlname = comp_name; self.comp_smil = comp_smil + + return(rowvals, colptrs, + jac_wall_indx, jac_part_indx, jac_extr_indx, comp_num, comp_list, + Pybel_objects, Jlen, comp_name, comp_smil, erf, err_mess, self) diff --git a/PyCHAM/eqn_pars_skipper.py b/PyCHAM/eqn_pars_skipper.py index 893b87f7..027f5b26 100644 --- a/PyCHAM/eqn_pars_skipper.py +++ b/PyCHAM/eqn_pars_skipper.py @@ -1,160 +1,54 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''code for alterantive to eqn_pars when eqn_pars being skipped''' def eqn_pars_skipper(self): # define function import numpy as np # matrix functions - import scipy.constants as si - from water_calc import water_calc + # imports: --------------------------------- # self - reference to PyCHAM class # ------------------------------------------ - # if observation file provided for constraint - if hasattr(self, 'obs_file') and self.obs_file != []: - - from obs_file_open import obs_file_open - self = obs_file_open(self) - - # get index of components with continuous influx/concentration ----------- - # empty array for storing index of components with continuous influx - self.con_infl_indx = np.zeros((len(self.con_infl_nam))) - self.con_C_indx = np.zeros((len(self.const_comp))).astype('int') - delete_row_list = [] # prepare for removing rows of unrecognised components - - icon = 0 # count on constant influxes - - for i in range (len(self.con_infl_nam)): - - # water not included explicitly in chemical schemes but accounted - # for later in init_conc - if (self.con_infl_nam[icon] == 'H2O'): - - # if water not included explicitly in chemical schemes - # (note it is accounted for later in init_conc) - if (self.H2O_in_cs == 2): - self.con_infl_indx[icon] = int(self.comp_num) - icon += 1 # count on constant influxes - continue - else: # if water in chemical scheme - self.con_infl_indx[icon] = self.comp_namelist.index( - self.con_infl_nam[icon]) - icon += 1 # count on constant influxes - continue - - # if we want to remove continuous influxes - # not present in the chemical scheme - if (self.remove_influx_not_in_scheme == 1): - - try: - # index of where components with continuous - # influx occur in list of components - self.con_infl_indx[icon] = self.comp_namelist.index( - self.con_infl_nam[icon]) - except: - # remove names of unrecognised components - self.con_infl_nam = np.delete(self.con_infl_nam, (icon), axis=0) - # remove emissions of unrecognised components - self.con_infl_C = np.delete(self.con_infl_C, (icon), axis = 0) - # remove empty indices of unrecognised components - self.con_infl_indx = np.delete( - self.con_infl_indx, (icon), axis = 0) - icon -= 1 # count on constant influxes - else: - - try: - # index of where components with continuous - # influx occur in list of components - self.con_infl_indx[i] = self.comp_namelist.index( - self.con_infl_nam[i]) - except: - erf = 1 # raise error - err_mess = str('Error: continuous influx component with name ' +str(self.con_infl_nam[i]) + ' has not been identified in the chemical scheme, please check it is present and the chemical scheme markers are correct') - - icon += 1 # count on continuous influxes + if ('H2O' in self.con_infl_nam): # check if water in constant influx components - if len(self.con_infl_nam) > 0: - - # get ascending indices of components with continuous influx - sindx = self.con_infl_indx.argsort() - # order continuous influx indices, influx rates and - # names ascending by component index - self.con_infl_indx = (self.con_infl_indx[sindx]).astype('int') - self.con_infl_C = (self.con_infl_C[sindx]) - self.con_infl_nam = (self.con_infl_nam[sindx]) - - # check if water in continuous influx components - if ('H2O' in self.con_infl_nam): - - self.H2Oin = 1 # flag for water influx - - # index of water in continuous influx - wat_indx = self.con_infl_nam.tolist().index('H2O') - - # get influx rate of water - self.con_infl_H2O = self.con_infl_C[wat_indx, :].reshape(1, -1) + # index of water in continuous influx array + wat_indx = (np.array(self.con_infl_nam) == 'H2O').reshape(-1) # do not allow continuous influx of water in the standard ode # solver, instead deal with it inside the water ode-solver self.con_infl_C = np.delete(self.con_infl_C, wat_indx, axis=0) - self.con_infl_indx = np.delete(self.con_infl_indx, wat_indx, axis=0) - self.con_infl_nam = np.delete(self.con_infl_nam, wat_indx, axis=0) - else: - self.H2Oin = 0 # flag for no water influx - - # components with constant concentration - for i in range (len(self.const_comp)): - try: - # index of where constant concentration components occur in list - # of components - self.con_C_indx[i] = self.comp_namelist.index(self.const_comp[i]) - except: - # if water then we know it will be the next component to - # be appended to the component list - if (self.const_comp[i] == 'H2O'): - self.con_C_indx[i] = len(self.comp_namelist) - else: # if not water - erf = 1 # raise error - err_mess = str('Error: constant concentration component with name ' + str(self.const_comp[i]) + ' has not been identified in the chemical scheme, please check it is present and the chemical scheme markers are correct') + if self.comp_num in self.con_infl_indx: + wat_indx = (np.array(self.con_infl_indx == self.comp_num)) + self.con_infl_indx = np.delete(self.con_infl_indx, wat_indx, axis=0) # use eqn_pars output from previous simulation - rowvals = self.rowvals; colptrs = self.colptrs - comp_num = self.comp_num; Jlen = self.Jlen + rowvals = self.rowvals; colptrs = self.colptrs; jac_wall_indx = self.jac_wall_indx + jac_part_indx = self.jac_part_indx; jac_extr_indx = self.jac_extr_indx + comp_num = self.comp_num; rel_SMILES = self.rel_SMILES; Pybel_objects = self.Pybel_objects + Jlen = self.Jlen; comp_xmlname = self.comp_xmlname; comp_smil = self.comp_smil; erf = 0.; err_mess = '' - # if not using vapour pressures saved to file - # get vapour pressure at first temperature (# molecules/cm3) - self.Psat = self.Psat_rec0 - - # get saturation vapour pressure of water (log10(atm)) - [_, Psat_water, _] = water_calc(self.TEMP[0], self.RH[0], si.N_A) - - # convert to Pa - Psat_water = (10**Psat_water)*101325. - # convert to # molecules/cm3 - self.Psat[0, self.comp_namelist.index('H2O')] = Psat_water*(si.N_A/((si.R*1.e6)*self.TEMP[0])) - - return(rowvals, colptrs, comp_num, - Jlen, erf, err_mess) + return(rowvals, colptrs, jac_wall_indx, + jac_part_indx, jac_extr_indx, comp_num, rel_SMILES, + Pybel_objects, Jlen, comp_xmlname, comp_smil, erf, err_mess) \ No newline at end of file diff --git a/PyCHAM/err_log.txt b/PyCHAM/err_log.txt old mode 100644 new mode 100755 index c84d13e9..152af8ec --- a/PyCHAM/err_log.txt +++ b/PyCHAM/err_log.txt @@ -1 +1,4056 @@ -/Users/user/Documents/GitHub/PyCHAM/PyCHAM/output/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme/method_ex_dynpart_1.e-8zpc_1e3inttol_RO2pool +/home/lukas/Documents/Manchester/PyCHAM_nl_2/PyCHAM/output/autoAPRAM_TOY_20241104_scheme/TOY_course_03 +Warning: divide by zero encountered in divide +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in 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encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter +Warning: underflow encountered in nextafter diff --git a/PyCHAM/err_log_code.py b/PyCHAM/err_log_code.py index b0ae86d5..3227dd5a 100755 --- a/PyCHAM/err_log_code.py +++ b/PyCHAM/err_log_code.py @@ -1,6 +1,6 @@ ########################################################################################## # # -# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # # # # All Rights Reserved. # # This file is part of PyCHAM # @@ -26,19 +26,11 @@ def write(msg): # define function - # inputs ----------- - # msg - the error message - # ------------------ - - err_log = str(os.getcwd() + '/err_log.txt') + err_log = str(os.getcwd() + '/PyCHAM/err_log.txt') # open file for logging errors - try: - with open(err_log, 'a') as el: - el.write(msg) - el.close() - except: - with open(err_log, 'w+') as el: - el.write(msg) - el.close() - return() + with open(err_log, 'a') as el: + el.write(msg) + el.close() + + return() \ No newline at end of file diff --git a/PyCHAM/formatting.py b/PyCHAM/formatting.py index 8f566233..a207b123 100755 --- a/PyCHAM/formatting.py +++ b/PyCHAM/formatting.py @@ -1,23 +1,23 @@ ########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # +# # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # ########################################################################################## '''module is a collection of functions that are used to format chemical schemes, most of them (eg, MCM) are designed for fortran, which have a different format of function names of scientific notations. They must be converted to the format that python can understand''' @@ -66,14 +66,13 @@ def SN_conversion(RateExp): RateExp = RateExp.replace('@', '**') return RateExp -# This function ensures that the function names can be recognized. -# The output rate_coef has length equal to the number of +# This function ensures that the function names can be recognized by python +# future development. The output rate_coef has length equal to the number of # equations and values giving the reaction rate coefficient. def convert_rate_mcm(rate_coef): - # create a list that contains commonly used math functions - # and MCM names - # ('illegal_func_name', func_regex,'legal_func_name') + # create a list that contains commonly used math functions + # ('illegal_func_name', func_regex,'legal_func_name') math_func_list = [ ('exp', 'numpy.exp'), ('EXP', 'numpy.exp'), @@ -81,10 +80,10 @@ def convert_rate_mcm(rate_coef): ('dlog', 'numpy.log'), ('LOG', 'numpy.log'), ('dabs', 'numpy.abs'), - ('LOG10', 'numpy.log10'), - ('C(ind_H2O)', 'H2O') + ('LOG10', 'numpy.log10') ] + # if no change is made, pass the rate expression to a new variable # because this new variable is used in the process of photolysis rate J(n) new_rate = rate_coef @@ -97,53 +96,17 @@ def convert_rate_mcm(rate_coef): else: continue - # see if the rate expression contains photolysis rate; convert 'J(n)' or 'J' to 'J[n]' - photolysis_rate_str = re.findall(r"J\(|J\<", new_rate) + # see if the rate expression contains photolysis rate; convert 'J(n)'/'J' to 'J[n]' + photolysis_rate_str = re.findall(r"J\(\d+\)|J\<\d+\>", new_rate) if (photolysis_rate_str != []): - new_j_rate = new_rate # redefine - - new_j_rate = new_j_rate.replace('(', '[') - new_j_rate = new_j_rate.replace('<', '[') - new_j_rate = new_j_rate.replace(')', ']') - new_j_rate = new_j_rate.replace('>', ']') - - new_j_rate = new_j_rate.replace('J_O3_O1D', '1') - new_j_rate = new_j_rate.replace('J_O3_O3P', '2') - new_j_rate = new_j_rate.replace('J_H2O2', '3') - new_j_rate = new_j_rate.replace('J_NO2', '4') - new_j_rate = new_j_rate.replace('J_NO3_NO2', '6') - new_j_rate = new_j_rate.replace('J_NO3_NO', '5') - new_j_rate = new_j_rate.replace('J_HONO', '7') - new_j_rate = new_j_rate.replace('J_HNO3', '8') - new_j_rate = new_j_rate.replace('J_HCHO_H2', '12') - new_j_rate = new_j_rate.replace('J_HCHO_H', '11') - new_j_rate = new_j_rate.replace('J_CH3CHO', '13') - new_j_rate = new_j_rate.replace('J_C2H5CHO', '14') - new_j_rate = new_j_rate.replace('J_C3H7CHO_HCO', '15') - new_j_rate = new_j_rate.replace('J_C3H7CHO_C2H4', '16') - new_j_rate = new_j_rate.replace('J_IPRCHO', '17') - new_j_rate = new_j_rate.replace('J_MACR_HCO', '18') - new_j_rate = new_j_rate.replace('J_MACR_H', '19') - new_j_rate = new_j_rate.replace('J_C5HPALD1', '20') - new_j_rate = new_j_rate.replace('J_CH3COCH3', '21') - new_j_rate = new_j_rate.replace('J_MEK', '22') - new_j_rate = new_j_rate.replace('J_MVK_CO', '23') - new_j_rate = new_j_rate.replace('J_MVK_C2H3', '24') - new_j_rate = new_j_rate.replace('J_GLYOX_H2', '31') - new_j_rate = new_j_rate.replace('J_GLYOX_HCHO', '32') - new_j_rate = new_j_rate.replace('J_GLYOX_HCO', '33') - new_j_rate = new_j_rate.replace('J_MGLYOX', '34') - new_j_rate = new_j_rate.replace('J_BIACET', '35') - new_j_rate = new_j_rate.replace('J_CH3OOH', '41') - new_j_rate = new_j_rate.replace('J_CH3NO3', '51') - new_j_rate = new_j_rate.replace('J_C2H5NO3', '52') - new_j_rate = new_j_rate.replace('J_NC3H7NO3', '53') - new_j_rate = new_j_rate.replace('J_IC3H7NO3', '54') - new_j_rate = new_j_rate.replace('J_TC4H9NO3', '55') - new_j_rate = new_j_rate.replace('J_NOA', '56') + for j_rate in photolysis_rate_str: + new_j_rate = j_rate.replace('(', '[') + new_j_rate = new_j_rate.replace('<', '[') + new_j_rate = new_j_rate.replace(')', ']') + new_j_rate = new_j_rate.replace('>', ']') + new_rate = new_rate.replace(j_rate, new_j_rate) - new_rate = new_j_rate - # The output rate_coef has length equal to the number of - # equations and values giving the reaction rate coefficient + # The output rate_coef has length equal to the number of + # equations and values giving the reaction rate coefficient return new_rate diff --git a/PyCHAM/group_indices.py b/PyCHAM/group_indices.py deleted file mode 100644 index d968d017..00000000 --- a/PyCHAM/group_indices.py +++ /dev/null @@ -1,323 +0,0 @@ -########################################################################################## -# # -# Copyright (C) 2018-2024 Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it under # -# the terms of the GNU General Public License as published by the Free Software # -# Foundation, either version 3 of the License, or (at your option) any later # -# version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # -# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # -# details. # -# # -# You should have received a copy of the GNU General Public License along with # -# PyCHAM. If not, see . # -# # -########################################################################################## -'''generates an array of component indices for the components that constitute a particular component type''' -# for peroxy radicals makes a two column array, with the first column giving the index of components -# included in the peroxy radical list and the -# second column containing the index based on where the RO2 occurs in comp_namelist (i.e., relative -# to all other components from the chemical scheme) - -import numpy as np - -def group_indices(Hcount, SMILES, i, self): - - # inputs: ---------------------------------------------------------------- - # Hcount - number of hydrogens in component - # SMILES - SMILES being considered - # i - index of component being considered - # self - reference to PyCHAM - # ------------------------------------------------------------------------ - - # carbon and oxygen numbers of this component - Cn = SMILES.count('C') + SMILES.count('c') - On = SMILES.count('O') + SMILES.count('o') - - # check for peroxy radical - if ('O[O]' in SMILES or '[O]O' in SMILES): - if (Cn > 0): - if (self.RO2_indices.shape[0] == 0): # if first installment - self.RO2_indices = np.array((1, i)).reshape(1, 2) - else: - self.RO2_indices = np.concatenate((self.RO2_indices, np.array((self.RO2_indices[-1, 0]+1, i)).reshape(1, 2)), axis = 0) - if (On >= 6): - # HOMs peroxy radicals - self.HOM_RO2_indx.append(i) - - # check if alkoxy radical present in this component and that component is organic - if ('[O]' in SMILES): - if (Cn > 0): - # if it is an alkoxy radical (rather than alkyl peroxy radical) add its index to list - if ('O[O]' not in SMILES and '[O]O' not in SMILES): # ensure it's not alkyl peroxy radical - self.RO_indx.append(i) - - # check for HOMs and accretion products - if (On >= 6): - # HOMs radicals - self.HOMs_indx.append(i) - if (Cn > 10): - # HOMs accretion products - self.ROOR_indx.append(i) - - # Ademipo start------------------------------------------------------ - # check for product classes of HOMs as defined by Baker et al. 2024 - # doi.org/10.5194/acp-24-4789-2024 - if (Cn > 10): - if (On >= 4): - # HOMs accretion products as defined by Baker et al. 2024 - # i is component index - # append is a python command - # ROORBaker__index is the list containing the indices - # of components that fit the HOM accretion product - # definition - # self is a place to store the ROORBaker_indx variable - # and self.ROORBaker_indx is defined in - self.ROORBaker_indx.append(i) - - # check for fragment product HOMs as defined by Baker et al. 2024 - if (5 <= Cn < 10): - if (On >= 4): - # HOMs fragment products as defined by Baker at al. 2024 - # i is component index - # append is a python command - # HOMFragBaker__index is the list containing the indices - # of components that fit the HOM fragment product - # defintion - # self is a place to store the HOMFragBaker_indx variable - # and self.HOMFragBaker_indx is defined in - self.HOMFragBaker_indx.append(i) - - # check for peroxyradical product HOMs as defined by Baker et al. 2024 - if (Cn == 10 and On >=4): - if ('O[O]' in SMILES or '[O]O' in SMILES or 'o[o]' in SMILES or - '[o]o' in SMILES): - # HOMs peroxyradical products as defined by Baker et al. 2024 - # i is component index - # append is a python command - # HOMRO2Baker__index is the list containing the indices - # of components that fit the HOM fragment product - # definition - # self is a place to store the HOMRO2Baker_indx variable - # and self.HOMRO2Baker_indx is defined in - self.HOMRO2Baker_indx.append(i) - - # check for monomer product HOMs as defined by Baker et al. 2024 - if (Cn == 10 and On >= 4): - if ('[O]' not in SMILES and '[o]' not in SMILES): - # HOMs monomer products as defined by Baker et al. 2024 - # i is component index - # append is a python command - # HOMRO2Baker__index is the list containing the indices - # of components that fit the HOM fragment product - # definition - # self is a place to store the HOMMonBaker_indx variable - # and self.HOMMonBaker_indx is defined in - self.HOMMonBaker_indx.append(i) - - # Ademipo finish----------------------------------------------------- - - - # check on hydroperoxides and HOM-OOH. Note that HOM-OOH may - # not be named identifiably in HOM extensions, so need to - # rely on reactants and SMILES - # get equation number where this component formed - if (Cn >= 1 and On >=2 and Hcount >= 1): - - # get the equations where this component formed - produci = np.sum(self.pindx_g == i, axis = 1) == 1 - - # reactions with both HO2 as reactant and this component as - # product - if self.HO2i != []: - - if (self.rindx_g.ndim == 2): - eqn_of_inter = produci*(np.sum(self.rindx_g == self.HO2i, axis=1) == 1) - if (self.rindx_g.ndim == 1): - eqn_of_inter = produci*(np.sum(self.rindx_g == self.HO2i) == 1) - - else: - eqn_of_inter = np.zeros((self.rindx_g.shape[0])) - - # check if reactant in any of these equations is HO2 - if (sum(eqn_of_inter) > 0): - # loop through the reactions of interest - for eqni in np.where(eqn_of_inter == 1)[0]: - - # get the index of the precursor peroxy radical - pre_RO2i = self.rindx_g[eqni, :][self.rindx_g[eqni, :] != self.HO2i] - # get SMILE string of precursor RO2 - - pre_RO2_SMILE = self.rel_SMILES[pre_RO2i[0]] - # carbon count - Cn_pre = pre_RO2_SMILE.count('C')+pre_RO2_SMILE.count('c') - # oxygen count - On_pre = pre_RO2_SMILE.count('O')+pre_RO2_SMILE.count('o') - - # check on whether hydrogen number given in product component name - if 'H' in self.comp_namelist[i]: - try: # check if number comes after H letter - # get index of H character - Hindx = self.comp_namelist[i].index('H') - Hcount = float(self.comp_namelist[i][Hindx+1]) - try: # in case two digit number after H character - Hcount = float(self.comp_namelist[i][Hindx+1:Hindx+3]) - except: # just one number - Hcount = Hcount - except: - Hcount = Hcount - - # do the same hydrogen number in name check for precursor - try: # check if number comes after H letter - # get index of H character - Hindx = self.comp_namelist[pre_RO2i[0]].index('H') - Hn_pre = float(self.comp_namelist[pre_RO2i[0]][Hindx+1]) - try: # in case two digit number after H character - Hn_pre = float(self.comp_namelist[pre_RO2i[0]][Hindx+1:Hindx+3]) - except: # just one number - Hn_pre = Hn_pre - except: - - # get hydrogen number of precursor component - try: # if H count already found for this precursor component - Hn_pre = self.Hn_list[pre_RO2i[0]] - except: # if H count not already found for this precursor component - # if hydrogen is present in this molecule - if ('H' in self.Pybel_objects[pre_RO2i[0]].formula): - - Hindx_start = self.Pybel_objects[pre_RO2i[0]].formula.index('H')+1 - Hindx_end = Hindx_start - for Hnum_test in self.Pybel_objects[pre_RO2i[0]].formula[Hindx_start::]: - try: - float(Hnum_test) # only continue if this character is a number - Hindx_end += 1 - if (Hindx_end == len(self.Pybel_objects[pre_RO2i[0]].formula)): - Hn_pre = float(self.Pybel_objects[pre_RO2i[0]].formula[Hindx_start:Hindx_end]) - except: - if (Hindx_end != Hindx_start): - Hn_pre = float(self.Pybel_objects[pre_RO2i[0]].formula[Hindx_start:Hindx_end]) - else: - Hn_pre = 1. # if no number then Hydrogen must be alone - break - - else: # if no hydrocarbons - Hn_pre = 0. - - # peroxy radical - if (Hcount-1 == Hn_pre and Cn == Cn_pre and On == On_pre): - self.OOH.append(int(i)) - if (On >= 6): # HOMs hydroperoxides - self.HOM_OOH.append(int(i)) - - # alcohols and carbonyls - # alcohols form from peroxy radical reaction with the RO2 pool, - # leading to an alcohol with one less oxygen and one more - # hydrogen than the peroxy radical - # carbonyls form from peroxy radical reaction with the RO2 pool, - # leading to a carbonyl with one less oxygen and one less - # hydrogen thaN the precursor peroxy radical - if (Cn >= 1 and On >= 1): - - # get the equations where this component formed - produci = np.sum(self.pindx_g == i, axis = 1) - - # get the equations where just one reactant present - eqi_single_reac = (self.nreac_g == 1) - - # get equations where both this component produced and RO2 in reaction - # rate coefficient and no other reactants beside the precursor - eq_of_inter = (produci*eqi_single_reac*self.RO2_in_rrc) - - # check if RO2 present in the reaction rate coefficient in any of these equations - if (sum(eq_of_inter) > 0): - # get index of zeros - eoi_zindx = (eq_of_inter == 0) - # cumulative sum of equation indices where this component formed - produci_cs = (np.cumsum(eq_of_inter)) - # ensure zeros remain as zeros - produci_cs[eoi_zindx] = 0. - - # get the reaction number where RO2 present - for pi in range(int(max(produci_cs))): - # reaction index - reac_now = np.where(produci_cs == pi+1)[0][0] - - # get the precursor index - pre_RO2i = self.rindx_g[reac_now, 0] - # get the precursor carbon and oxygen count - pCn = self.rel_SMILES[pre_RO2i].count('C')+self.rel_SMILES[pre_RO2i].count('c') - pOn = self.rel_SMILES[pre_RO2i].count('O')+self.rel_SMILES[pre_RO2i].count('o') - - # check on whether hydrogen number given in product component name - if 'H' in self.comp_namelist[i]: - try: # check if number comes after H letter - # get index of H character - Hindx = self.comp_namelist[i].index('H') - Hcount = float(self.comp_namelist[i][Hindx+1]) - try: # in case two digit number after H character - Hcount = float(self.comp_namelist[i][Hindx+1:Hindx+3]) - except: # just one number - Hcount = Hcount - except: - Hcount = Hcount - - # do the same hydrogen number in name check for precursor - try: # check if number comes after H letter - # get index of H character - Hindx = self.comp_namelist[pre_RO2i].index('H') - Hn_pre = float(self.comp_namelist[pre_RO2i][Hindx+1]) - try: # in case two digit number after H character - Hn_pre = float(self.comp_namelist[pre_RO2i][Hindx+1:Hindx+3]) - except: # just one number - Hn_pre = Hn_pre - except: - - # get hydrogen number of precursor component - try: # if H count already found for this precursor component - Hn_pre = self.Hn_list[pre_RO2i] - except: # if H count not already found for this precursor component - # if hydrogen is present in this molecule - if ('H' in self.Pybel_objects[pre_RO2i].formula): - - Hindx_start = self.Pybel_objects[pre_RO2i].formula.index('H')+1 - Hindx_end = Hindx_start - for Hnum_test in self.Pybel_objects[pre_RO2i].formula[Hindx_start::]: - try: - float(Hnum_test) # only continue if this character is a number - Hindx_end += 1 - if (Hindx_end == len(self.Pybel_objects[pre_RO2i].formula)): - Hn_pre = float(self.Pybel_objects[pre_RO2i].formula[Hindx_start:Hindx_end]) - except: - if (Hindx_end != Hindx_start): - Hn_pre = float(self.Pybel_objects[pre_RO2i].formula[Hindx_start:Hindx_end]) - else: - Hn_pre = 1. # if no number then Hydrogen must be alone - break - - else: # if no hydrocarbons - Hn_pre = 0. - - if (Hcount-1 == Hn_pre and Cn == pCn and On+1 == pOn): - self.OH.append(int(i)) - if (On >= 6): # HOMs alcohols - self.HOM_OH.append(int(i)) - break # don't loop through anymore reactions - if (Hcount+1 == Hn_pre and Cn == pCn and On+1 == pOn): - self.carbonyl.append(int(i)) - if (On >= 6): # HOMs carbonyls - self.HOM_carbonyl.append(int(i)) - break # don't loop through anymore reactions - # nitrates - if (self.comp_namelist[i][-3::] == 'NO3'): # MCM and PRAM carbonyl - if (Cn >= 1): - self.NO3.append(int(i)) - if (On >= 6): - self.HOM_NO3.append(int(i)) - - return(self) diff --git a/PyCHAM/gui.py b/PyCHAM/gui.py index 1aaef303..8403afd6 100755 --- a/PyCHAM/gui.py +++ b/PyCHAM/gui.py @@ -1,30 +1,26 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## -'''The module that generates the Graphical User Interface (GUI) for -PyCHAM, and connects that GUI with the core PyCHAM model''' - -# first module called when PyCHAM started from the terminal/command -# window, takes inputs +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## +'''The module that generates the Graphical User Interface (GUI) for PyCHAM, and connects that GUI with the core PyCHAM model''' +# first module called when PyCHAM started from the terminal/command window, takes inputs # and sends to model modules, also calls the saving module from PyQt5.QtWidgets import * @@ -52,35 +48,27 @@ def __init__(self, param_const=0): self.param_const = param_const - # get path to PyCHAM folder - self.PyCHAM_path = os.path.dirname(__file__)[0:-7] - self.title = 'PyCHAM' self.left = 10 self.top = 10 self.width = 800 self.height = 530 - self.initUI() # call on initialisation function to fill window - - # changing the background color - #self.setStyleSheet("background-color: darkCyan;") - - # set the title - #self.setWindowTitle('PyCHAM') - - self.err_mess = '' # begin with no error message + self.initUI() # call on initialisation function to fill window + self.err_mess = '' # begin with no error message + # if parameters have been provided automatically (without using GUI) # then automatically setup and run the simulation, e.g. using the # automated_setup_and_call.py if (type(param_const) == dict): + self.autorun() # call on automatic setup and run return def initUI(self): - # general window setup -------------------------------------------------------- + # general window setup --------------------------------------------------------------------- self.setWindowTitle(self.title) self.setGeometry(self.left, self.top, self.width, self.height) @@ -88,32 +76,18 @@ def initUI(self): grid = QGridLayout() self.setLayout(grid) - # title ------------------------------------------------------------------------ - # PyCHAM logo - l00 = QLabel(self) - pixmap = QPixmap('PyCHAM/PyCHAM_logo_transparent.png') - l00.setPixmap(pixmap.scaled(400, 100, transformMode = Qt.SmoothTransformation)) - PyCHlogo_hindx = 0 # horizontal position on grid - grid.addWidget(l00, 0, PyCHlogo_hindx, 1, 1) - # link to PyCHAM website - bn00 = QPushButton('', self) - bn00.setStyleSheet('background : transparent; border : 0px; color : white') - bn00.setToolTip('Visit the PyCHAM README (online)') - bn00.clicked.connect(self.on_clickn00) - grid.addWidget(bn00, 0, PyCHlogo_hindx, 1, 1) - - #l0 = QLabel(self) - #l0.setOpenExternalLinks(True) - #l0.setText(str('Welcome to PyCHAM - please see ' + - #'README for guidance')) - #l0.setFont(QFont('Arial', 20)) - #grid.addWidget(l0, 0, 0, 1, 1) + # title -------------------------------------------------------------------------------------------- + l0 = QLabel(self) + l0.setOpenExternalLinks(True) + l0.setText("Welcome to PyCHAM - please see README for guidance") + l0.setFont(QFont('Arial', 20)) + grid.addWidget(l0, 0, 0, 1, 1) # EUROCHAMP logo l0b= QLabel(self) pixmap = QPixmap('PyCHAM/logos_eurochamp2020-orange-noir.png') l0b.setPixmap(pixmap.scaled(100, 100, transformMode = Qt.SmoothTransformation)) - EUROlogo_hindx = 3 # horizontal position on grid + EUROlogo_hindx = 1 # horizontal position on grid grid.addWidget(l0b, 0, EUROlogo_hindx) # link to EUROCHAMP website bn1 = QPushButton('', self) @@ -154,14 +128,9 @@ def initUI(self): tabs.addTab(self.NStab(), "Simulate") tabs.addTab(self.PLtab(), "Plot") grid.addWidget(tabs, 1, 0, 1, UoMlogo_hindx) - - # README button ------------------------------------------ - b89p = QPushButton('README', self) - b89p.setToolTip('Go to the online PyCHAM README page (alternatively see README in your local PyCHAM repository)') - b89p.clicked.connect(self.on_clickn00) - grid.addWidget(b89p, 0, PyCHlogo_hindx+1) - + # Quit pane ---------------------------------------------- + b89 = QPushButton('Quit', self) b89.setToolTip('Finish with PyCHAM and close this window') b89.clicked.connect(self.on_click89) @@ -170,10 +139,8 @@ def initUI(self): self.show() return - - # simulate tab - note that this called only once to - # set uo the simulation tab when PyCHAM started - def NStab(self): + + def NStab(self): # new Simulation tab NSTab = QWidget() self.NSlayout = QGridLayout() @@ -182,27 +149,25 @@ def NStab(self): # folder and file starting column number ffscn = 0 - # folder selection for new simulation ----------------------------------------- + # folder selection for new simulation ------------------------------------------------------------------------- b0 = QPushButton('Select Folder Containing Input Files', self) b0.setToolTip('Select the folder containing the required input files') b0.clicked.connect(self.on_click1) self.NSlayout.addWidget(b0, 0, ffscn, 1, 2) - # default variables for all required input model - # variables ------------------------- - [y0, Press, siz_stru, num_sb, - lowsize, uppsize, std, - Compt, injectt, Ct, seed_mw, seed_diss, seed_dens, + # default variables for all required input model variables ------------------------- + [sav_nam, comp0, + y0, Press, siz_stru, num_sb, pmode, pconc, + pconct, lowsize, uppsize, space_mode, std, mean_rad, Compt, + injectt, Ct, seed_name, seed_mw, seed_diss, seed_dens, seedx, dens_comp, dens, vol_comp, volP, act_comp, - act_user, accom_comp, accom_val, uman_up, int_tol, - new_partr, coag_on, inflectDp, pwl_xpre, pwl_xpro, - inflectk, chamSA, Rader, - p_char, e_field, ser_H2O, wat_hist, - drh_str, erh_str, + act_user, accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, nucv2, nucv3, + nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, chamSA, Rader, + p_char, e_field, partit_cutoff, ser_H2O, wat_hist, drh_str, erh_str, pcont, z_prt_coeff, chamV, self] = def_mod_var.def_mod_var(0, self) - # listing input files ---------------------------------- + # listing input files ----------------------------------------------------------- l1 = QLabel(self) l1.setText("The following files have been found: ") self.NSlayout.addWidget(l1, 1, ffscn, 1, 2) @@ -283,15 +248,14 @@ def NStab(self): l9.setText('Folder to save to: ') self.varbox.addWidget(l9, gen_row+1, 0) self.l9a = QLabel(self) - self.l9a.setText(self.sav_nam) + self.l9a.setText(sav_nam) self.varbox.addWidget(self.l9a, gen_row+1, 1) l10 = QLabel(self) l10.setText('Chemical scheme markers: ') self.varbox.addWidget(l10, gen_row+2, 0) self.l10a = QLabel(self) - self.l10a.setText((str(self.chem_sch_mrk)).replace( - '\'', '').replace(' ', '')[1:-1]) + self.l10a.setText((str(self.chem_sch_mrk)).replace('\'', '').replace(' ', '')[1:-1]) self.varbox.addWidget(self.l10a, gen_row+2, 1) l11 = QLabel(self) @@ -326,16 +290,14 @@ def NStab(self): l13_2.setText('Absolute and relative integration \ntolerances: ') self.varbox.addWidget(l13_2, gen_row+7, 0) self.l13_2a = QLabel(self) - self.l13_2a.setText((str(int_tol)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l13_2a.setText((str(int_tol)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l13_2a, gen_row+7, 1) l13_2 = QLabel(self) l13_2.setText('Absolute and relative integration \ntolerances: ') self.varbox.addWidget(l13_2, gen_row+7, 0) self.l13_2a = QLabel(self) - self.l13_2a.setText((str(int_tol)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l13_2a.setText((str(int_tol)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l13_2a, gen_row+7, 1) # Chamber Environment ---------- @@ -385,8 +347,7 @@ def NStab(self): l17_1.setText('Dilution factor (volume fraction \nof chamber per second): ') self.varbox.addWidget(l17_1, env_row+6, 0) self.l17_1a = QLabel(self) - self.l17_1a.setText((str(self.dil_fac)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l17_1a.setText((str(self.dil_fac)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l17_1a, env_row+6, 1) # particle properties ---------------- @@ -416,70 +377,60 @@ def NStab(self): l20.setText('Particle concentrations (#/cc): ') self.varbox.addWidget(l20, par_row+3, 0) self.l20a = QLabel(self) - self.l20a.setText((str(self.pconc)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l20a.setText((str(pconc)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l20a, par_row+3, 1) l21 = QLabel(self) l21.setText('Particle concentration times (s): ') self.varbox.addWidget(l21, par_row+4, 0) self.l21a = QLabel(self) - self.l21a.setText((str(self.pconct)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l21a.setText((str(pconct)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l21a, par_row+4, 1) l22 = QLabel(self) l22.setText('Molecular weight of seed particle \ncomponent (g/mol): ') self.varbox.addWidget(l22, par_row+5, 0) self.l22a = QLabel(self) - self.l22a.setText((str(seed_mw)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l22a.setText((str(seed_mw)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l22a, par_row+5, 1) l23 = QLabel(self) l23.setText('Dissociation constant(s) of seed \ncomponent(s): ') self.varbox.addWidget(l23, par_row+6, 0) self.l23a = QLabel(self) - self.l23a.setText((str(seed_diss)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l23a.setText((str(seed_diss)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l23a, par_row+6, 1) l24 = QLabel(self) l24.setText('Density of seed particles (g/cc): ') self.varbox.addWidget(l24, par_row+7, 0) self.l24a = QLabel(self) - self.l24a.setText((str(seed_dens)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l24a.setText((str(seed_dens)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l24a, par_row+7, 1) l25 = QLabel(self) l25.setText('Name of seed component: ') self.varbox.addWidget(l25, par_row+8, 0) self.l25a = QLabel(self) - self.l25a.setText((str(self.seed_name)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l25a.setText((str(seed_name)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l25a, par_row+8, 1) l26 = QLabel(self) l26.setText('Mole fraction of non-water \ncomponents in \ndry seed particles: ') self.varbox.addWidget(l26, par_row+9, 0) self.l26a = QLabel(self) - self.l26a.setText((str(self.seedx)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l26a.setText((str(seedx)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l26a, par_row+9, 1) l26b = QLabel(self) - l26b.setText(str('Whether (1) or not (0) \nvolume of water ' + - 'included \nin seed particle \nnumber size distribution: ')) + l26b.setText('Whether (1) or not (0) \nvolume of water included \nin seed particle \nnumber size distribution: ') self.varbox.addWidget(l26b, par_row+10, 0) self.l26b = QLabel(self) - self.l26b.setText((str(self.Vwat_inc)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l26b.setText((str(self.Vwat_inc)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l26b, par_row+10, 1) l26c = QLabel(self) - l26c.setText(str('Whether (1) or not (0) \nwater to be ' + - 'equilibrated \nwith seed particle \nprior to experiment start: ')) + l26c.setText('Whether (1) or not (0) \nwater to be equilibrated \nwith seed particle \nprior to experiment start: ') self.varbox.addWidget(l26c, par_row+11, 0) self.l26c = QLabel(self) self.l26c.setText((str(self.seed_eq_wat)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) @@ -503,7 +454,7 @@ def NStab(self): l29.setText('Method for spacing size bins (lin) \nor (log): ') self.varbox.addWidget(l29, par_row+14, 0) self.l29a = QLabel(self) - self.l29a.setText((str(self.space_mode)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l29a.setText((str(space_mode)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l29a, par_row+14, 1) l30 = QLabel(self) @@ -517,7 +468,7 @@ def NStab(self): l31.setText('Mean radius (um) for particle \nnumber size distribution: ') self.varbox.addWidget(l31, par_row+16, 0) self.l31a = QLabel(self) - self.l31a.setText((str(self.mean_rad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l31a.setText((str(mean_rad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l31a, par_row+16, 1) l32 = QLabel(self) @@ -528,49 +479,38 @@ def NStab(self): self.varbox.addWidget(self.l32a, par_row+17, 1) l33 = QLabel(self) - l33.setText('First nucleation \nparameterisation ' - 'parameter: ') + l33.setText('First nucleation \nparameterisation parameter: ') self.varbox.addWidget(l33, par_row+18, 0) self.l33a = QLabel(self) - self.l33a.setText((str(self.nucv1)).replace('\'', - '').replace(' ', '').replace('[', - '').replace(']', '')) + self.l33a.setText((str(nucv1)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l33a, par_row+18, 1) l34 = QLabel(self) - l34.setText('Second nucleation \nparameterisation ' - 'parameter: ') + l34.setText('Second nucleation \nparameterisation parameter: ') self.varbox.addWidget(l34, par_row+19, 0) self.l34a = QLabel(self) - self.l34a.setText((str(self.nucv2)).replace('\'', - '').replace(' ', '').replace('[', '').replace(']', '')) + self.l34a.setText((str(nucv2)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l34a, par_row+19, 1) l35 = QLabel(self) - l35.setText('Third nucleation \nparameterisation ' - 'parameter: ') + l35.setText('Third nucleation \nparameterisation parameter: ') self.varbox.addWidget(l35, par_row+20, 0) self.l35a = QLabel(self) - self.l35a.setText((str(self.nucv3)).replace('\'', - '').replace(' ', '').replace('[', '').replace(']', '')) + self.l35a.setText((str(nucv3)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l35a, par_row+20, 1) l36 = QLabel(self) - l36.setText('Chemical scheme name of \nnucleating ' - 'component: ') + l36.setText('Chemical scheme name of \nnucleating component: ') self.varbox.addWidget(l36, par_row+21, 0) self.l36a = QLabel(self) - self.l36a.setText((str(self.nuc_comp)).replace('\'', - '').replace(' ', '').replace('[', '').replace(']', '')) + self.l36a.setText((str(nuc_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l36a, par_row+21, 1) l37 = QLabel(self) - l37.setText('Whether (1) or not (0) to adapt \n' - 'integration time interval \nto nucleation: ') + l37.setText('Whether (1) or not (0) to adapt \nintegration time interval \nto nucleation: ') self.varbox.addWidget(l37, par_row+22, 0) self.l37a = QLabel(self) - self.l37a.setText((str(self.nuc_ad)).replace('\'', - '').replace(' ', '').replace('[', '').replace(']', '')) + self.l37a.setText((str(nuc_ad)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l37a, par_row+22, 1) l38 = QLabel(self) @@ -612,7 +552,7 @@ def NStab(self): l38_5.setText('Whether injection of seed particle \nis instantaneous or continuous: ') self.varbox.addWidget(l38_5, par_row+28, 0) self.l38_5a = QLabel(self) - self.l38_5a.setText((str(self.pcont)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l38_5a.setText((str(pcont)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l38_5a, par_row+28, 1) l38_6 = QLabel(self) @@ -634,7 +574,7 @@ def NStab(self): l40.setText('Chemical scheme name of \ncomponents present at \nexperiment start: ') self.varbox.addWidget(l40, gas_row+1, 0) self.l40a = QLabel(self) - self.l40a.setText((str(self.comp0)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l40a.setText((str(comp0)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l40a, gas_row+1, 1) l41 = QLabel(self) @@ -859,28 +799,24 @@ def NStab(self): self.varbox.addWidget(self.l66aaa, wall_row+9, 1) l67 = QLabel(self) - l67.setText(str('Whether particle deposition to \nwall ' + - 'treated by Rader and \nMcMurry (1) or customised (0): ')) + l67.setText('Whether particle deposition to \nwall treated by Rader and \nMcMurry (1) or customised (0): ') self.varbox.addWidget(l67, wall_row+10, 0) self.l67a = QLabel(self) - self.l67a.setText((str(Rader)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l67a.setText((str(Rader)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l67a, wall_row+10, 1) l68 = QLabel(self) l68.setText('Average number of charges per \nparticle (/particle): ') self.varbox.addWidget(l68, wall_row+11, 0) self.l68a = QLabel(self) - self.l68a.setText((str(p_char)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l68a.setText((str(p_char)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l68a, wall_row+11, 1) l69 = QLabel(self) l69.setText('Average electric field inside chamber \n(g.m/A.s3): ') self.varbox.addWidget(l69, wall_row+12, 0) self.l69a = QLabel(self) - self.l69a.setText((str(e_field)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l69a.setText((str(e_field)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l69a, wall_row+12, 1) # specific component properties ---------------------- @@ -892,82 +828,66 @@ def NStab(self): self.varbox.addWidget(l70b, scp_row+0, 0) l70 = QLabel(self) - l70.setText('''Chemical scheme name of components \nto - track process tendencies: ''') + l70.setText('Chemical scheme name of components \nto track process tendencies: ') self.varbox.addWidget(l70, scp_row+1, 0) self.l70a = QLabel(self) - self.l70a.setText((str(self.dydt_trak)).replace('\'', - '').replace(' ', '').replace('[', - '').replace(']', '')) + self.l70a.setText((str(self.dydt_trak)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l70a, scp_row+1, 1) l71 = QLabel(self) - l71.setText('''Chemical scheme name of components - \nwith specified densities: ''') + l71.setText('Chemical scheme name of components \nwith specified densities: ') self.varbox.addWidget(l71, scp_row+2, 0) self.l71a = QLabel(self) - self.l71a.setText((str(dens_comp)).replace('\'', - '').replace(' ', '').replace('[', - '').replace(']', '')) + self.l71a.setText((str(dens_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l71a, scp_row+2, 1) l72 = QLabel(self) l72.setText('Specified densities of \ncomponents (g/cc): ') self.varbox.addWidget(l72, scp_row+3, 0) self.l72a = QLabel(self) - self.l72a.setText((str(dens)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l72a.setText((str(dens)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l72a, scp_row+3, 1) l73 = QLabel(self) - l73.setText(str('Chemical scheme name of components ' + - '\nwith specified vapour pressures: ')) + l73.setText('Chemical scheme name of components \nwith specified vapour pressures: ') self.varbox.addWidget(l73, scp_row+4, 0) self.l73a = QLabel(self) - self.l73a.setText((str(vol_comp)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l73a.setText((str(vol_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l73a, scp_row+4, 1) l74 = QLabel(self) l74.setText('Specified vapour pressures of \ncomponents (Pa): ') self.varbox.addWidget(l74, scp_row+5, 0) self.l74a = QLabel(self) - self.l74a.setText((str(volP)).replace('\'', '').replace( - ' ', '').replace('[', '').replace(']', '')) + self.l74a.setText((str(volP)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l74a, scp_row+5, 1) l75 = QLabel(self) - l75.setText(str('Chemical scheme name of components ' + - '\nwith specified activity coefficients: ')) + l75.setText('Chemical scheme name of components \nwith specified activity coefficients: ') self.varbox.addWidget(l75, scp_row+6, 0) self.l75a = QLabel(self) - self.l75a.setText((str(act_comp)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l75a.setText((str(act_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l75a, scp_row+6, 1) l76 = QLabel(self) l76.setText('Specified activity coefficients of \ncomponents: ') self.varbox.addWidget(l76, scp_row+7, 0) self.l76a = QLabel(self) - self.l76a.setText((str(act_user)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l76a.setText((str(act_user)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l76a, scp_row+7, 1) l77 = QLabel(self) - l77.setText(str('Chemical scheme name of components \nwith ' + - 'specified accommodation \ncoefficients: ')) + l77.setText('Chemical scheme name of components \nwith specified accommodation \ncoefficients: ') self.varbox.addWidget(l77, scp_row+8, 0) self.l77a = QLabel(self) - self.l77a.setText((str(accom_comp)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l77a.setText((str(accom_comp)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l77a, scp_row+8, 1) l78 = QLabel(self) l78.setText('Specified accommodation coefficients of \ncomponents: ') self.varbox.addWidget(l78, scp_row+9, 0) self.l78a = QLabel(self) - self.l78a.setText((str(accom_val)).replace( - '\'', '').replace(' ', '').replace('[', '').replace(']', '')) + self.l78a.setText((str(accom_val)).replace('\'', '').replace(' ', '').replace('[', '').replace(']', '')) self.varbox.addWidget(self.l78a, scp_row+9, 1) @@ -977,8 +897,7 @@ def NStab(self): self.NSlayout.addWidget(self.scroll, 1, self.mvpn, 3, 3) # -------------------------------------------------------------------- - # label to let user know preparedness of simulation - displayed text - # updated in ui_check module below + # label to let user know preparedness of simulation - displayed text updated in ui_check module below self.l80 = ScrollLabel(self) self.NSlayout.addWidget(self.l80, 4, self.mvpn, 1, 3) self.bd_st = 2 # border status @@ -993,21 +912,18 @@ def NStab(self): self.b80s.addItem('Gas-phase Mean Thermal Speeds') self.b80s.addItem('Molar Masses') self.b80s.addItem('Vapour Pressures') - self.b80s.addItem('Nucleation Function') self.NSlayout.addWidget(self.b80s, 7, self.mvpn+0, 1, 2) # button to run checks on variables selected in drop down button self.b80 = QPushButton('Check Values', self) - self.b80.setToolTip(str('See the values of the variables ' + - 'selected in the drop down button to the left')) + self.b80.setToolTip('See the values of the variables selected in the drop down button to the left') self.b80.clicked.connect(self.on_clickb80) self.NSlayout.addWidget(self.b80, 7, self.mvpn+2, 1, 1) # ------------------------------------------------------------------- # label to let users know file combinations included in batch - self.btch_str = str('File combinations included in batch: ' + - 'chemical scheme, xml, model variables\n') + self.btch_str = 'File combinations included in batch: chemical scheme, xml, model variables\n' # begin count on number of simulations in batch self.btch_no = 1 @@ -1022,9 +938,8 @@ def NStab(self): self.output_list = [] # begin list of output paths - # running check on default model variables --------------------------------- - # let checking module know this is the first call - # from gui + # running check on default model variables --------------------------------------------------------------- + # let checking module know this is a first call self.chck_num = 1 import ui_check # module for checking on model variables @@ -1032,7 +947,7 @@ def NStab(self): # any change to this pickle file ui_check.ui_check(self) - # finished check on model variables ----------------------------------------- + # finished check on model variables ------------------------------------------------------------------------- # relative stretching (width-wise) of each column in Simuate tab self.NSlayout.setColumnStretch(0, 1) @@ -1136,14 +1051,6 @@ def PRIMtab(self): # basic plotting tab definition self.e205.setStyleSheet('qproperty-cursorPosition : 0') self.PRIMlayout.addWidget(self.e205, 2, 0) - # drop down button for whether to display abundances of single - # components, or the sum of their abundances - self.b205 = QComboBox(self) - self.b205.setToolTip('Chose whether to display abundances of single components, or the sum of their abundances') - self.b205.addItem('Individual Values') - self.b205.addItem('Sum Value') - self.PRIMlayout.addWidget(self.b205, 2, 1, 1, 1) - # gas-phase concentrations temporal profiles ------------- # button to plot temporal profile of gas-phase concentrations @@ -1162,8 +1069,7 @@ def PRIMtab(self): # basic plotting tab definition self.b206b.addItem(str(u'\u0023' + ' molecules/cm' + u'\u00B3' + ' log.')) self.PRIMlayout.addWidget(self.b206b, 3, 1, 1, 1) - # button to plot ozone isopleth as relevant to the used - # chemical scheme and the oberved + # button to plot ozone isopleth as relevant to the used chemical scheme and the oberved # range of VOC and NOx self.b206c = QPushButton(str('Ozone isopleth'), self) self.b206c.setToolTip('Plot equilibrium ozone concentrations over the range of simulated concentrations of NOx and VOC') @@ -1178,8 +1084,7 @@ def PRIMtab(self): # basic plotting tab definition self.b209.clicked.connect(self.on_click209) self.PRIMlayout.addWidget(self.b209, 4, 0) - # button to plot temporal profile of total particle-phase - # concentration excluding seed and water + # button to plot temporal profile of total particle-phase concentration excluding seed and water self.b209a = QPushButton(str('Particle-phase concentrations (summed over components and size bins) \n('+u'\u03BC'+'g/m'+u'\u00B3'+') excluding seed and water'), self) self.b209a.setToolTip('Plot total particle-phase concentration of all components except for seed and water') self.b209a.clicked.connect(self.on_click209a) @@ -1217,8 +1122,8 @@ def PRIMtab(self): # basic plotting tab definition # chamber conditions temporal profiles ------------- # button to plot temporal profile of chamber environmental variables - self.b215_a = QPushButton('Physical Conditions (T, P, RH)', self) - self.b215_a.setToolTip('''Plot the temporal profile of chamber variables (temperature, pressure, relative humidity)''') + self.b215_a = QPushButton('Chamber Conditions (T, P, RH)', self) + self.b215_a.setToolTip('Plot the temporal profile of chamber variables (temperature, pressure, relative humidity)') self.b215_a.clicked.connect(self.on_click215_a) self.PRIMlayout.addWidget(self.b215_a, 0, 2) @@ -1284,7 +1189,7 @@ def SECtab(self): # more detailed plotting tab definition self.separatorLine4 = QFrame() self.separatorLine4.setFrameShape(QFrame.VLine) self.separatorLine4.setFrameShadow(QFrame.Raised) - self.SEClayout.addWidget(self.separatorLine4, 3, 1, 5, 1) + self.SEClayout.addWidget(self.separatorLine4, 3, 1, 7, 1) self.separatorLine4.show() # --------------------------------------------------------- @@ -1326,34 +1231,6 @@ def SECtab(self): # more detailed plotting tab definition self.b220c.clicked.connect(self.on_click220c) self.SEClayout.addWidget(self.b220c, 6, 0, 1, 1) - # horizontal separator line ------------------------------- - self.separatorLine3a = QFrame() - self.separatorLine3a.setFrameShape(QFrame.HLine) - self.separatorLine3a.setFrameShadow(QFrame.Raised) - self.SEClayout.addWidget(self.separatorLine3a, 7, 0, 1, 4) - self.separatorLine3a.show() - - # input bar for name of component to view molar mass (g/mol) of - self.e218c = QLineEdit(self) - self.e218c.setText('Provide the chemical scheme name of component for displaying the property selected below') - self.e218c.setStyleSheet('qproperty-cursorPosition : 0') - self.SEClayout.addWidget(self.e218c, 8, 0, 1, 1) - - # selection button for property of component to display - # drop down button to select units for change tendencies - self.b220e = QComboBox(self) - self.b220e.addItem('Molar Mass (g/mol)') - self.b220e.addItem(str('Pure component saturation vapour pressure at ' + - 'starting temperature of simulation (Pa)')) - self.b220e.addItem('Pure component saturation vapour pressure at 298.15 K (Pa)') - self.SEClayout.addWidget(self.b220e, 8, 2, 1, 1) - - # button to plot carbon reservoirs with time - self.b220d = QPushButton('Display Property', self) - self.b220d.setToolTip('View selected property in dialogue box above') - self.b220d.clicked.connect(self.on_click220d) - self.SEClayout.addWidget(self.b220d, 8, 3, 1, 1) - # column and row relative lengths--------------------------------- # relative stretching (height-wise) of each row in Plot tab @@ -1387,17 +1264,23 @@ def VOLtab(self): # more detailed plotting tab definition self.b221a.addItem('Particle and Gas Phase Combined') self.b221a.addItem('Particle Phase Excluding Seed and Water') self.b221a.addItem('Gas Phase Only C>1, O>0') - self.VOLlayout.addWidget(self.b221a, 0, 1, 1, 1) + self.VOLlayout.addWidget(self.b221a, 0, 1, 2, 1) # volatility basis set ------------------ + # button to plot temporal profile of volatility basis set mass fractions with water + self.b220 = QPushButton('Volatility Basis Set With Water', self) + self.b220.setToolTip('Plot the temporal profile of volatility basis set mass fractions') + self.b220.clicked.connect(self.on_click220) + #self.b220.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') + self.VOLlayout.addWidget(self.b220, 0, 0) # button to plot temporal profile of volatility basis set mass fractions without water - self.b221 = QPushButton('Volatility Basis Set', self) + self.b221 = QPushButton('Volatility Basis Set Without Water', self) self.b221.setToolTip('Plot the temporal profile of volatility basis set mass fractions') self.b221.clicked.connect(self.on_click221) #self.b221.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') - self.VOLlayout.addWidget(self.b221, 0, 0) + self.VOLlayout.addWidget(self.b221, 1, 0) # two-dimensional volatility basis set ------------------ @@ -1408,7 +1291,7 @@ def VOLtab(self): # more detailed plotting tab definition self.VOLlayout.addWidget(self.e222, 2, 0) # button to plot 2D VBS - self.b223 = QPushButton('2D Volatility Basis Set (excluding seed and water)', self) + self.b223 = QPushButton('2D Volatility Basis Set', self) self.b223.setToolTip('Plot the two-dimensional volatility basis set (O:C ratio and vapour pressures) at the time through experiment specified above') self.b223.clicked.connect(self.on_click223) #self.b223.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') @@ -1434,22 +1317,21 @@ def VOLtab(self): # more detailed plotting tab definition return(VOLTab) - # more detailed particle-phase plotting tab definition - def PARtab(self): + def PARtab(self): # more detailed particle-phase plotting tab definition + PARTab = QWidget() self.PARlayout = QGridLayout() PARTab.setLayout(self.PARlayout) - # input bar for diameter (um) limits for particle-phase - # concentration properties + # input bar for diameter (um) limits for particle-phase concentration properties self.e303p = QLineEdit(self) self.e303p.setText('Diameter (um) limits for options below, separate multiple values with a comma, e.g. 1.0, 2.5 for PM1 and PM2.5') self.e303p.setStyleSheet('qproperty-cursorPosition : 0') self.PARlayout.addWidget(self.e303p, 0, 0, 1, 3) - # button to plot cumulative particle-phase mass - # concentration by different sizes of particle - self.b303 = QPushButton(str('''Cumulative particle ''') + str('''mass \nconcentration without water''')) + # button to plot cumulative particle-phase mass concentration by different + # sizes of particle + self.b303 = QPushButton(str('Cumulative particle mass \nconcentration without water')) self.b303.setToolTip('See the time series of particle mass grouped by upper diameter limits (mass and particle size excludes water)') self.b303.clicked.connect(self.on_click303) self.b303.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') @@ -1465,127 +1347,59 @@ def PARtab(self): # button to plot cumulative particle-phase surface area concentration by different # sizes of particle - self.b303r = QPushButton(str('''Cumulative particle ''') - + str('''surface area \nconcentration without water''')) - self.b303r.setToolTip(str('''See the time series of ''') - + str('''particle surface area grouped by upper ''') + - str('''diameter limits (particle size excludes water)''' )) + self.b303r = QPushButton(str('Cumulative particle surface area \nconcentration without water')) + self.b303r.setToolTip('See the time series of particle surface area grouped by upper diameter limits (particle size excludes water)') self.b303r.clicked.connect(self.on_click303r) - self.b303r.setStyleSheet('''background-color : white; - border-width : 1px; border-radius : 7px; - border-color: silver; padding: 2px; - border-style : solid''') + self.b303r.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') self.PARlayout.addWidget(self.b303r, 1, 2, 1, 1) - # horizontal separator line --------------------------- + # horizontal separator line ------------------------------- self.separatorLine3 = QFrame() self.separatorLine3.setFrameShape(QFrame.HLine) self.separatorLine3.setFrameShadow(QFrame.Raised) - self.PARlayout.addWidget(self.separatorLine3, 2, 0, 1, - 3) + self.PARlayout.addWidget(self.separatorLine3, 2, 0, 1, 3) self.separatorLine3.show() # input bar for number of components contributing # to particle-phase concentration self.e300 = QLineEdit(self) - self.e300.setText(str('''Provide the top number of ''') - + str('''components contributing to particle-phase''')) + self.e300.setText('Provide the top number of components contributing to particle-phase') self.e300.setStyleSheet('qproperty-cursorPosition : 0') - self.PARlayout.addWidget(self.e300, 3, 0, 1, 1) + self.PARlayout.addWidget(self.e300, 3, 1, 1, 1) # button to plot particle-phase contributions self.b300 = QPushButton(str('Particle-phase contributions (%)')) self.b300.setToolTip('Show the contribution to particle-phase by the top contributors (number given in box above)') self.b300.clicked.connect(self.on_click300) #self.b300.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') - self.PARlayout.addWidget(self.b300, 3, 2) + self.PARlayout.addWidget(self.b300, 4, 0) # drop down button for type of contributors self.b300a = QComboBox(self) self.b300a.addItem('All components') self.b300a.addItem('Excluding Seed and Water') - self.PARlayout.addWidget(self.b300a, 3, 1, 1, 1) + self.PARlayout.addWidget(self.b300a, 4, 1, 1, 1) # button to plot particle-phase surface concentration self.b301 = QPushButton(str('Particle surface area')) self.b301.setToolTip('Graph the temporal profile of particle surface area') self.b301.clicked.connect(self.on_click301) #self.b301.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') - self.PARlayout.addWidget(self.b301, 4, 2) + self.PARlayout.addWidget(self.b301, 5, 0) # drop down button for type of surface area self.b301a = QComboBox(self) self.b301a.addItem('All components') self.b301a.addItem('Seed Only') - self.PARlayout.addWidget(self.b301a, 4, 1, 1, 1) - - # button to plot particle-phase mass contribution by - # different generations of oxidised organic molecules - self.b302 = QPushButton(str('''Organic molecule ''') + - str('''contribution by generation''')) - self.b302.setToolTip(str('''See the particle-phase ''') - + str('''mass contribution by different generations ''') - + str('''of oxidised organic molecules''')) + self.PARlayout.addWidget(self.b301a, 5, 1, 1, 1) + + # button to plot particle-phase mass contribution by different + # generations of oxidised organic molecules + self.b302 = QPushButton(str('Organic molecule \ncontribution by generation')) + self.b302.setToolTip('See the particle-phase mass contribution by different generations of oxidised organic molecules') self.b302.clicked.connect(self.on_click302) - self.b302.setStyleSheet('''background-color : - white; border-width : 1px; border-radius : 7px; - border-color: silver; padding: 2px; - border-style : solid''') - self.PARlayout.addWidget(self.b302, 5, 0, 1, 3) - - # input bar for names of individual or groups of - # components contributing to particle mass - self.e304 = QLineEdit(self) - self.e304.setText(str('''Provide the names of ''') - + str('''individual components or component groups ''') - + str('''for plotting mass contribution through time''') - ) - self.e304.setStyleSheet('qproperty-cursorPosition : 0') - self.PARlayout.addWidget(self.e304, 6, 0, 1, 1) - - # button to plot particle-phase mass contribution by - # different components - self.b304 = QPushButton(str('''Contribution by ''') + - str('''mass per component with time''')) - self.b304.setToolTip(str('''See the particle-phase ''') - + str('''mass contribution by the provided ''') - + str('''components''')) - self.b304.clicked.connect(self.on_click304) - self.b304.setStyleSheet('''background-color : - white; border-width : 1px; border-radius : 7px; - border-color: silver; padding: 2px; - border-style : solid''') - self.PARlayout.addWidget(self.b304, 6, 1, 1, 1) - - # button to plot particle-phase risk contribution by - # different components - self.b305 = QPushButton(str('''Contribution by ''') + - str('''risk per component with time''')) - self.b305.setToolTip(str('''See the particle-phase ''') - + str('''risk contribution by the provided ''') - + str('''components''')) - self.b305.clicked.connect(self.on_click305) - self.b305.setStyleSheet('''background-color : - white; border-width : 1px; border-radius : 7px; - border-color: silver; padding: 2px; - border-style : solid''') - self.PARlayout.addWidget(self.b305, 6, 2, 1, 1) - - # button to plot particle-phase carbon oxidation state - # contribution by - # different components - self.b306 = QPushButton(str('''Contribution by ''') + - str('''carbon oxidation state per component with ''') + - str(''' time''')) - self.b306.setToolTip(str('''See the particle-phase ''') - + str('''carbon oxidation state contribution by the ''') - + str('''provided components''')) - self.b306.clicked.connect(self.on_click306) - self.b306.setStyleSheet('''background-color : - white; border-width : 1px; border-radius : 7px; - border-color: silver; padding: 2px; - border-style : solid''') - self.PARlayout.addWidget(self.b306, 7, 1, 1, 1) + self.b302.setStyleSheet('background-color : white; border-width : 1px; border-radius : 7px; border-color: silver; padding: 2px; border-style : solid') + self.PARlayout.addWidget(self.b302, 2, 2, 2, 1) return(PARTab) @@ -1595,7 +1409,7 @@ def PYIELDtab(self): # information on consumption and SOA yield self.PYIELDlayout = QGridLayout() PYIELDTab.setLayout(self.PYIELDlayout) - # section for consumption and yield calculations ------- + # section for consumption and yield calculations ------------------------------ # input bar for component to estimate consumption for self.e224 = QLineEdit(self) self.e224.setText('Provide the chemical scheme names of components to view consumption/yield for (result displayed in message box above, separate chemical names by a comma, e.g. APINENE, BENZENE)') @@ -1927,43 +1741,35 @@ def CIMStab(self): # instrument comparison plotting tab definition # input for mass:charge resolution self.e280 = QTextEdit(self) - self.e280.setText(str('Mass:charge resolution determinants: ' + - 'interval of probability peaks (m:z), width of distribution ' + - 'per peak. Defaults to 1., 0.3')) + self.e280.setText('Mass:charge resolution determinants: interval of probability peaks (m:z), width of distribution per peak. Defaults to 1., 0.3 ') self.CIMSscrolllayout.addWidget(self.e280, 0, 0) # input for time to show mass spectrum for self.e281 = QTextEdit(self) - self.e281.setText(str('Time through experiment to show mass ' + - 'spectrum for (s), set to \'all times\' to integrate over all times')) + self.e281.setText('Time through experiment to show mass spectrum for (s)') self.CIMSscrolllayout.addWidget(self.e281, 1, 0) # type of ionisation source self.e282 = QTextEdit(self) - self.e282.setText(str('Ionisation source (I for iodide, ' + - 'N for nitrate, defaults to I), whether to add molar mass ' + - 'to mass of ionised components (1 for yes, 0 for no), ' + - 'defaults to 0 for no')) + self.e282.setText('Ionisation source (I for iodide, N for nitrate, defaults to I), whether to add molar mass to mass of ionised components (1 for yes, 0 for no), defaults to 0 for no') self.CIMSscrolllayout.addWidget(self.e282, 2, 0) # sensitivity dependence on molar mass self.e283 = QTextEdit(self) - self.e283.setText(str('Sensitivity (instrument count/real count) ' + - 'dependence on molar mass (g/mol), use y_MM to denote molar ' + - 'mass (g/mol) of components. Defaults to 1.0 which implies ' + - 'no dependency on molar mass. To zero ranges of m/z use ' + - 'inequalities, e.g. <200. sets all m/z less than 200 to 0.' + - 'To zero inorganics, follow any (or blank) molar mass functions ' + - 'with a comma and the words organics only, e.g.: <73., organics only')) + self.e283.setText('Sensitivity (Hz/ppt) dependence on molar mass (g/mol), use y_MW to denote molar mass (g/mol) of components. Defaults to 1.0 which implies no dependency on molar mass.') self.CIMSscrolllayout.addWidget(self.e283, 3, 0) - # button to plot probability distribution function - # demonstrating mass:charge resolution + # button to plot probability distribution function demonstrating mass:charge resolution self.b290_aa = QPushButton('PDF graph', self) - self.b290_aa.setToolTip(str('Plot the probability ' + - 'distribution function causing mass:charge resolution')) + self.b290_aa.setToolTip('Plot the probability distribution function causing mass:charge resolution') self.b290_aa.clicked.connect(self.on_click290_aa) - self.CIMSscrolllayout.addWidget(self.b290_aa, 0, 1) + self.CIMSscrolllayout.addWidget(self.b290_aa, 0, 1) + + # button to plot probability distribution function demonstrating mass:charge resolution + self.b290_aaa = QPushButton('Save in CIMS form', self) + self.b290_aaa.setToolTip('Save the results in CIMS format at all time steps') + self.b290_aaa.clicked.connect(self.on_click290_aaa) + self.CIMSscrolllayout.addWidget(self.b290_aaa, 4, 1) # button to plot sensitivity dependence on molar mass self.b290_a = QPushButton('Sensitivity', self) @@ -1971,45 +1777,12 @@ def CIMStab(self): # instrument comparison plotting tab definition self.b290_a.clicked.connect(self.on_click290_a) self.CIMSscrolllayout.addWidget(self.b290_a, 3, 1) - # drop-down button to select linear or logarithmic y-axis - self.b290_ab = QComboBox(self) - self.b290_ab.addItem('Linear y') - self.b290_ab.addItem('Logarithmic y') - self.b290_ab.setToolTip(str('Select whether to have a linear ' + - 'or logarithmic spacing on the CIMS y-axis')) - self.CIMSscrolllayout.addWidget(self.b290_ab, 4, 0) - - # drop-down button to select histogram or markers - self.b290_abb = QComboBox(self) - self.b290_abb.addItem('Stem (molecules/cm3)') - self.b290_abb.addItem('Markers (molecules/cm3)') - self.b290_abb.addItem('Stem (normalised)') - self.b290_abb.addItem('Markers (normalised)') - self.b290_abb.setToolTip(str('Select whether to have ' + - 'bars or markers layout')) - self.CIMSscrolllayout.addWidget(self.b290_abb, 4, 1) - - # drop-down button to select which phase is plotted - self.b290_abc = QComboBox(self) - self.b290_abc.addItem('Gas') - self.b290_abc.addItem('Particle') - self.b290_abc.addItem('Gas and Particle') - self.b290_abc.setToolTip(str('Select the phase(s) to plot')) - self.CIMSscrolllayout.addWidget(self.b290_abc, 5, 0) - # button to plot mass spectrum - self.b290 = QPushButton('CIMS mass spectrum', self) - self.b290.setToolTip(str('Plot the mass spectrum as observed ' + - 'by a chemical ionisation mass spectrometer')) + self.b290 = QPushButton('CIMS observations', self) + self.b290.setToolTip('Plot the mass spectrum as observed by a chemical ionisation mass spectrometer') self.b290.clicked.connect(self.on_click290) - self.CIMSscrolllayout.addWidget(self.b290, 6, 0) + self.CIMSscrolllayout.addWidget(self.b290, 4, 0) - # button to save output in CIMS form - self.b290_aaa = QPushButton('Save in CIMS form', self) - self.b290_aaa.setToolTip('Save the results in CIMS format at all time steps') - self.b290_aaa.clicked.connect(self.on_click290_aaa) - self.CIMSscrolllayout.addWidget(self.b290_aaa, 6, 1) - # properties of CIMS scroll area ---------------- self.scrollwidget.setLayout(self.CIMSscrolllayout) self.scroll.setWidget(self.scrollwidget) @@ -2022,31 +1795,30 @@ def OBStab(self): # comparing with observations OBSTab = QWidget() self.OBSlayout = QGridLayout() OBSTab.setLayout(self.OBSlayout) - - # create scrollable widget inside tab - self.scroll = QScrollArea() - self.scroll.setWidgetResizable(True) - self.scrollwidget = QWidget() - self.OBSscrolllayout = QGridLayout() - # show path to observations file ---------------------------- + # show path to observations file -------------------------------------------------------- self.l401 = ScrollLabel(self) cwd = os.getcwd() # current working directory path = str(cwd + '/PyCHAM/output/26_10.xlsx') self.l401.setText(path) - self.OBSscrolllayout.addWidget(self.l401, 0, 0, 1, 1) + self.OBSlayout.addWidget(self.l401, 0, 0, 1, 1) - # select observations file ----------------------------------- - b400 = QPushButton('Select file containing observations', self) + # select observations file -------------------------------------------------------------- + b400 = QPushButton('Select File Containing Observations', self) b400.setToolTip('Select the file containing the required observations') b400.clicked.connect(self.on_click400) - self.OBSscrolllayout.addWidget(b400, 0, 1, 1, 1) + self.OBSlayout.addWidget(b400, 0, 1, 1, 1) + + # plot observations and model results + # select observations file -------------------------------------------------------------- + b401 = QPushButton('Observed && Modelled', self) + b401.setToolTip('Plot Observations and Model Results') + b401.clicked.connect(self.on_click401) + self.OBSlayout.addWidget(b401, 1, 1, 1, 1) # drop down button for what to plot self.b402 = QComboBox(self) self.b402.addItem('Gas-phase Concentrations (ppb)') - self.b402.addItem(str('Particle Concentrations (' + u'\u03BC' + 'g/m' + u'\u00B3' + ') with Standard Results Plot')) - self.b402.addItem(str('Particle Concentrations (' + u'\u03BC' + 'g/m' + u'\u00B3' +') with Cumulative particle mass concentration without water plot')) self.b402.addItem('Van Krevelen (Time Profile, Averaged Over All Hydrocarbons)') self.b402.addItem('Van Krevelen (Time Profile, Averaged Over Non-methane Hydrocarbons)') self.b402.addItem('Van Krevelen (Time Profile, Averaged Over _ Extension Hydrocarbons)') @@ -2055,27 +1827,13 @@ def OBStab(self): # comparing with observations self.b402.addItem('Van Krevelen (_ Extension Individual Hydrocarbons at The Time Through Experiment (s) Provided Below)') self.b402.addItem('Mass Defect of All Components in Chemical Scheme') self.b402.addItem('Mass Defect of All Hydrocarbons Scaled to Concentrations at Time Through Experiment (s) Provided Below') - self.b402.addItem('CIMS mass spectrum (as defined in Plot/Convolution/CIMS)') - self.OBSscrolllayout.addWidget(self.b402, 1, 0, 1, 1) + self.OBSlayout.addWidget(self.b402, 1, 0, 1, 1) # input for observed and modelled plotting options self.e403 = QTextEdit(self) - self.e403.setText(str('Provide Plotting Options as ' + - 'Described in the Selected Drop-down Button Option Above')) - self.OBSscrolllayout.addWidget(self.e403, 2, 0, 1, 1) - - # plot observations and model results - # select observations file --------------------------------- - b401 = QPushButton('Observed && Modelled', self) - b401.setToolTip('Plot Observations and Model Results') - b401.clicked.connect(self.on_click401) - self.OBSscrolllayout.addWidget(b401, 3, 0, 1, 1) + self.e403.setText('Provide Plotting Options as Described in the Selected Drop-down Button Option Above') + self.OBSlayout.addWidget(self.e403, 2, 0, 1, 1) - # properties of observations scroll area ---------------- - self.scrollwidget.setLayout(self.OBSscrolllayout) - self.scroll.setWidget(self.scrollwidget) - self.OBSlayout.addWidget(self.scroll, 0, 0, 1, 1) - return(OBSTab) def EXPtab(self): # preparing for experiments @@ -2092,12 +1850,6 @@ def EXPtab(self): # preparing for experiments return(EXPTab) - @pyqtSlot() # PyCHAM website - def on_clickn00(self): # EUROCHAMP website - import webbrowser - webbrowser.open('http://www.github.com/simonom/PyCHAM') - return() - @pyqtSlot() # eurochamp website under development 10/02/2021 def on_clickn1(self): # EUROCHAMP website import webbrowser @@ -2123,11 +1875,9 @@ def on_click1(self): # selecting folder containing input files if (self.fab == 1): # if showing, remove single simulation widgets self.b81.deleteLater() self.l81.deleteLater() - # remember that single simulation widgets not showing - self.fab = 0 + self.fab = 0 # remember that single simulation widgets not showing if (self.atb == 1): # if showing then remove add to batch button self.b82.deleteLater() - self.l81.deleteLater() # 'or' label self.atb = 0 # remember that add to batch button not showing # remove any old message from previous run if (len(self.l81b.text()) > 0): @@ -2136,88 +1886,60 @@ def on_click1(self): # selecting folder containing input files self.l81b.setStyleSheet(0., '0px', 0., 0.) # prepare by enforcing default variables - # default variables for all required input model - # variables -------------------------------------------- - [y0, Press, siz_stru, num_sb, - lowsize, uppsize, std, - Compt, - injectt, Ct, seed_mw, seed_diss, seed_dens, + # default variables for all required input model variables ------------------------- + [sav_nam, comp0, + y0, Press, siz_stru, num_sb, pmode, pconc, + pconct, lowsize, uppsize, space_mode, std, mean_rad, Compt, + injectt, Ct, seed_name, seed_mw, seed_diss, seed_dens, seedx, dens_comp, dens, vol_comp, volP, act_comp, - act_user, accom_comp, accom_val, uman_up, int_tol, - new_partr, - coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, - chamSA, Rader, - p_char, e_field, ser_H2O, wat_hist, - drh_str, erh_str, - z_prt_coeff, chamV, self] = def_mod_var.def_mod_var(0, - self) + act_user, accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, nucv2, nucv3, + nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, chamSA, Rader, + p_char, e_field, partit_cutoff, ser_H2O, wat_hist, drh_str, erh_str, pcont, + z_prt_coeff, chamV, self] = def_mod_var.def_mod_var(0, self) # then open default variables, ready for modification - input_by_sim = str(self.PyCHAM_path + - '/PyCHAM/pickle.pkl') + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') with open(input_by_sim, 'rb') as pk: - [y0, Press, - siz_stru, num_sb, - lowsize, uppsize, std, - Compt, injectt, Ct, - seed_mw, seed_diss, seed_dens, - dens_comp, dens, vol_comp, volP, act_comp, - act_user, - accom_comp, accom_val, uman_up, int_tol, - new_partr, coag_on, inflectDp, pwl_xpre, - pwl_xpro, - inflectk, chamSA, Rader, p_char, e_field, - ser_H2O, - wat_hist, drh_str, erh_str, z_prt_coeff, + [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, + seed_mw, seed_diss, seed_dens, seedx, + dens_comp, dens, vol_comp, volP, act_comp, act_user, + accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, + nucv2, nucv3, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, + inflectk, chamSA, Rader, p_char, e_field, partit_cutoff, ser_H2O, + wat_hist, drh_str, erh_str, pcont, z_prt_coeff, chamV] = pickle.load(pk) pk.close() - # button to get path to folder/file containing - # relevant files + # button to get path to folder containing relevant files options = QFileDialog.Options() - #QFileDialog.getOpenFileName - fol_nme = getExistingFilesAndDirs(self, "Select Input", "./PyCHAM/input/") + fol_nme = QFileDialog.getExistingDirectory(self, "Select Folder Containing Required Input Files", "./PyCHAM/input/") - if (fol_nme == []): # if no folder selected (e.g. because selection cancelled) + if (fol_nme == ''): # if no folder selected (e.g. because selection cancelled) return() - fol_nme = fol_nme[0] + + # list of files (and any folders) here + dir_con = os.listdir(fol_nme) # unknown names self.sch_name = self.xml_name = self.inname = 'Not found' - try: # in case this is a directory - # list of files (and any folders) here - dir_con = os.listdir(fol_nme) - - # look for corresponding files here - for i in dir_con: - if ('chem' in i): # chemical scheme file - self.sch_name = str(fol_nme+'/' - +i) - if ('xml' in i): # xml file - self.xml_name = str(fol_nme+'/' - +i) - if ('var' in i): # model variables file - self.inname = str(fol_nme+'/'+i) - - # if not a directory then assume it is a model - # variable file - except: - self.inname = fol_nme - - # read in model variables of this model variables file - # and store to pickle - # Note that doing this call after searching for - # files with names containing 'chem' means that any - # chemical - # scheme files specified in the model variables overide - # any found by automatic search + # look for corresponding files here + for i in dir_con: + if ('chem' in i): # chemical scheme file + self.sch_name = str(fol_nme+'/'+i) + if ('xml' in i): # xml file + self.xml_name = str(fol_nme+'/'+i) + if ('var' in i): # model variables file + self.inname = str(fol_nme+'/'+i) + + # read in model variables of this model variables file and store to pickle import mod_var_read mod_var_read.mod_var_read(self) - - # end this function if an error thrown by reading of - # model variables + + # end this function if an error thrown by reading of model variables if (self.bd_st == 1 or self.bd_st == 2): return() @@ -2228,28 +1950,14 @@ def on_click1(self): # selecting folder containing input files self.show() - # update displayed model variables to those of the selected - # model variables file - import mod_var_up + import mod_var_up # update displayed model variables to those of the selected model variables file mod_var_up.mod_var_up(self) - # running check on model variables ----------------------------------------- + # running check on model variables --------------------------------------------------------------- import ui_check # module for checking on model variables - - # let checking module know that this is the call once user-defined - # model variables have been read in (in contrast to the first call - # to checking module, which is just for default variables) - self.chck_num = 2 - - # check on inputs - note this loads the last saved pickle - # file and saves any change - # to this pickle file - + # check on inputs - note this loads the last saved pickle file and saves any change to this pickle file ui_check.ui_check(self) - - # move check number up by one - self.chck_num = 3 - # finished check on model variables ------------------------------------------- + # finished check on model variables -------------------------------------------------------------- return() @@ -2264,12 +1972,11 @@ def on_click2(self): # when different chemical scheme file requires selection self.l3.setText(str(self.sch_name)) self.l3.show() - # running check on model variables ------------------------------------------- + # running check on model variables --------------------------------------------------------------- import ui_check # module for checking on model variables - # check on inputs - note this loads the last saved pickle - # file and saves any change to this pickle file + # check on inputs - note this loads the last saved pickle file and saves any change to this pickle file ui_check.ui_check(self) - # finished check on model variables ------------------------------------------ + # finished check on model variables -------------------------------------------------------------- @pyqtSlot() def on_click3(self): # when different xml file requires selection @@ -2284,8 +1991,7 @@ def on_click3(self): # when different xml file requires selection self.l5.show() @pyqtSlot() - # when different model variables file requires selection - def on_click4(self): + def on_click4(self): # when different model variables file requires selection if (self.fab == 1): # if showing, remove single simulation widgets self.b81.deleteLater() @@ -2293,23 +1999,18 @@ def on_click4(self): self.fab = 0 # remember that single simulation widgets not showing if (self.atb == 1): # if showing then remove add to batch button self.b82.deleteLater() - self.l81.deleteLater() # 'or' label self.atb = 0 # remember that add to batch button not showing # remove any old 'Simulation complete' message from previous run - if ((self.l81b.text() == 'Simulation complete') or - (self.l81b.text() == 'Simulations complete')): + if ((self.l81b.text() == 'Simulation complete') or (self.l81b.text() == 'Simulations complete')): self.l81b.setText('') - # if not called from automatic script (automated_setup_and_call.py) - if type(self.param_const) != dict: + if type(self.param_const) != dict: # if not called from automatic script (automated_setup_and_call.py) # user chooses path of file to model variables file self.inname, _ = QFileDialog.getOpenFileName(self, "Select Model Variables File", "./PyCHAM/input/") - # if run from automatic script (automated_setup_and_call.py) - if (type(self.param_const) == dict and self.inname == 'Not found'): + else: # if run from automatic script (automated_setup_and_call.py) self.inname = 'Automatically Set' - # if no file selected, e.g. because selection was cancelled - if (self.inname == ''): + if (self.inname == ''): # if no file selected, e.g. because selection was cancelled return() self.l7.clear() # clear old label @@ -2323,23 +2024,15 @@ def on_click4(self): # end this function if an error thrown by reading of model variables if (self.bd_st == 1 or self.bd_st == 2): return() - # update displayed model variables to those of the - # selected model variables file - import mod_var_up + + import mod_var_up # update displayed model variables to those of the selected model variables file mod_var_up.mod_var_up(self) - # running check on model variables ------------------------------------------- + # running check on model variables --------------------------------------------------------------- import ui_check # module for checking on model variables - - # let checking module know that this call comes after user-defined - # model variables have been read in - self.chck_num = 2 - - # check on inputs - note this loads the last saved pickle file - # and saves any change - # to this pickle file + # check on inputs - note this loads the last saved pickle file and saves any change to this pickle file ui_check.ui_check(self) - # finished check on model variables --------------------------------- + # finished check on model variables -------------------------------------------------------------- return() @@ -2350,15 +2043,13 @@ def on_click81b(self): # when button to run simulation pressed for sim_num in range(self.btch_no): # -------------------------------------------- - # reach end of list in batch mode - if ((self.btch_no > 1) and (sim_num == self.btch_no-1)): + if ((self.btch_no > 1) and (sim_num == self.btch_no-1)): # reach end of list in batch mode # once all simulations done tidy up # clear the list of file combinations for simulations in batch self.output_list = [] # reset list of output paths # return to single simulation mode self.btch_no = 1 - self.btch_str = str('File combinations included ' + - 'in batch: chemical scheme, xml, model variables\n') + self.btch_str = 'File combinations included in batch: chemical scheme, xml, model variables\n' # remove old progress message self.l81b.setText('') @@ -2368,35 +2059,29 @@ def on_click81b(self): # when button to run simulation pressed # -------------------------------------------- - # reset to default variables to allow any new - # variables to arise + # reset to default variables to allow any new variables to arise # from the current model variables file only - [y0, Press, - siz_stru, num_sb, - lowsize, uppsize, - std, Compt, injectt, - Ct, seed_mw, seed_diss, seed_dens, - dens_comp, dens, vol_comp, volP, act_comp, - act_user, accom_comp, - accom_val, uman_up, int_tol, new_partr, - coag_on, inflectDp, pwl_xpre, pwl_xpro, - inflectk, chamSA, Rader, p_char, e_field, - ser_H2O, wat_hist, drh_str, erh_str, - z_prt_coeff, chamV, - self] = def_mod_var.def_mod_var(0, self) + [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, uppsize, + space_mode, std, mean_rad, Compt, injectt, + Ct, seed_name, seed_mw, seed_diss, seed_dens, seedx, + dens_comp, dens, vol_comp, volP, act_comp, act_user, accom_comp, + accom_val, uman_up, int_tol, new_partr, nucv1, nucv2, nucv3, + nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, + inflectk, chamSA, Rader, p_char, e_field, partit_cutoff, + ser_H2O, wat_hist, drh_str, erh_str, pcont, + z_prt_coeff, chamV, self] = def_mod_var.def_mod_var(0, self) # get text from batch list label btch_list = self.btch_str if ((sim_num+1) < (self.btch_no-1)): # if prior to final item in list # get location of text relevant to this simulation - txt_st = (btch_list.find(str(str(sim_num+1) + '.' + - '\n')) + len(str(str(sim_num+1)+'.'+'\n'))) + txt_st = btch_list.find(str(str(sim_num+1)+'.'+'\n'))+len(str(str(sim_num+1)+'.'+'\n')) txt_fi = btch_list.find(str(str(sim_num+2)+'.'+'\n')) txtn = btch_list[txt_st:txt_fi] else: # if final item in list # get location of text relevant to this simulation - txt_st = (btch_list.find(str(str(sim_num+1) + '.' + - '\n'))+len(str(str(sim_num+1)+'.'+'\n'))) + txt_st = btch_list.find(str(str(sim_num+1)+'.'+'\n'))+len(str(str(sim_num+1)+'.'+'\n')) txtn = btch_list[txt_st::] # split into separate file paths @@ -2417,46 +2102,35 @@ def on_click81b(self): # when button to run simulation pressed return() # get the save path name variables - input_by_sim = str(self.PyCHAM_path - + '/PyCHAM/pickle.pkl') + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') with open(input_by_sim, 'rb') as pk: - [y0, Press, - siz_stru, num_sb, - lowsize, uppsize, std, - Compt, injectt, Ct, - seed_mw, seed_diss, seed_dens, - dens_comp, dens, vol_comp, volP, - act_comp, act_user, - accom_comp, accom_val, uman_up, int_tol, new_partr, coag_on, inflectDp, pwl_xpre, pwl_xpro, inflectk, chamSA, Rader, - p_char, e_field, - ser_H2O, wat_hist, drh_str, erh_str, - z_prt_coeff, + [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, uppsize, space_mode, std, mean_rad, + Compt, injectt, Ct, seed_name, + seed_mw, seed_diss, seed_dens, seedx, + dens_comp, dens, vol_comp, volP, act_comp, act_user, + accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, + nucv2, nucv3, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, + inflectk, chamSA, Rader, p_char, e_field, partit_cutoff, ser_H2O, + wat_hist, drh_str, erh_str, pcont, z_prt_coeff, chamV] = pickle.load(pk) pk.close() # close pickle file # let check know this is a second call self.chck_num = 2 - # run another check on inputs - means any changes - # made by default are set + # run another check on inputs - means any changes made by default are set import ui_check; ui_check.ui_check(self) # reset check number to a first call self.chck_num = 1 - # saving path - copied from user_input.py module + # saving path - copied from saving module dir_path = os.getcwd() # current working directory output_root = 'PyCHAM/output' filename = os.path.basename(self.sch_name) filename = os.path.splitext(filename)[0] - # if path and folder name already stated for saving to - if (('/' in self.sav_nam) or ('\\' in self.sav_nam)): - # one folder for one simulation - output_by_sim = os.path.join(self.sav_nam) - else: # if no path given for saving to - # one folder for one simulation - output_by_sim = os.path.join(dir_path, output_root, - filename, self.sav_nam) + output_by_sim = os.path.join(dir_path, output_root, filename, sav_nam) # display the progress label, including the name of the saving path if (self.btch_no == 1): # single run mode @@ -2485,7 +2159,7 @@ def on_click81b(self): # when button to run simulation pressed self.b80s.hide() # path to error log - err_log = str(self.PyCHAM_path + '/PyCHAM/err_log.txt') + err_log = str(os.getcwd() + '/PyCHAM/err_log.txt') if (sim_num == 0): # delete any existing error log and create new log # list upcoming simulation in the error log with open(err_log, 'w') as el: @@ -2507,8 +2181,7 @@ def on_click81b(self): # when button to run simulation pressed # change 'log' below to 'warn' save_err = np.seterr(all='log') - # call on function to simulate - err_mess = self.act_81(output_by_sim, sim_num) + err_mess = self.act_81(output_by_sim, sim_num) # call on function to simulate if (err_mess != ''): # state error message if any generated self.l81b.setText('') # remove old progress message @@ -2525,9 +2198,8 @@ def on_click81b(self): # when button to run simulation pressed return(err_mess) - @pyqtSlot() - # start the simulation - def act_81(self, output_by_sim, sim_num): + @pyqtSlot() + def act_81(self, output_by_sim, sim_num): # start the simulation from middle import middle # prepare to communicate with main program @@ -2538,19 +2210,13 @@ def act_81(self, output_by_sim, sim_num): if (isinstance(prog, str)): # check if it's a message mess = prog - # if it's an error message - if (mess[0:5] == 'Error'): + if (mess[0:5] == 'Error'): # if it's an error message # remove the progress bar self.progress.deleteLater() return(mess) - - # remove the directory that was due to hold results - import shutil - shutil.rmtree(self.output_by_sim) else: self.l81b.setText(mess) - # flag that a note message has been generated - note_messf = 1 + note_messf = 1 # flag that a note message has been generated else: # if no message from model @@ -2569,10 +2235,9 @@ def act_81(self, output_by_sim, sim_num): QApplication.processEvents() # allow progress bar/message panel to update - # remove the progress bar after each simulation self.progress.deleteLater() - + # set the path to folder to plot results to the latest simulation results self.l201.setText(output_by_sim) @@ -2588,22 +2253,13 @@ def act_81(self, output_by_sim, sim_num): @pyqtSlot() def on_click81sing(self): # when single simulation button pressed - # note it can be useful to process events now, in case PyCHAM working in automatic mode - QApplication.processEvents() # allow progress bar/message panel to update - cs_file = self.l3.text() xml_file = self.l5.text() mv_file = self.l7.text() self.btch_no = 1 # ensure just one simulation when single simulation button pressed self.btch_str = (str(str(self.btch_no)+'.\n' + cs_file + '\n' + xml_file + '\n' + mv_file + '\n')) - - # if called from autorun function and if later simulations - # being conducted (i.e. not the first) - if (type(self.param_const) == dict and 'progress' in self.__dict__): - self.progress.setValue(0) # reset to zero - else: - # display progress bar - self.progress = QProgressBar(self) + # display progress bar + self.progress = QProgressBar(self) self.NSlayout.addWidget(self.progress, 7, self.mvpn, 1, 3) @@ -2623,10 +2279,10 @@ def on_click81sing(self): # when single simulation button pressed self.ssb = 0 # remember this button removed self.l81b.setText('') # clear progress message - + # action to simulate a single simulation err_mess = self.on_click81b() - + # once all simulations done in single simulation mode, tidy up # clear the list of file combinations for simulations in batch self.output_list = [] # reset list of output paths @@ -2711,7 +2367,7 @@ def on_click89(self): # plot functions ----------------------------------------- @pyqtSlot() - def on_click202(self): # when model results folder requires selection + def on_click202(self): # when different model results folder requires selection # button to get path to folder containing relevant files options = QFileDialog.Options() @@ -2750,6 +2406,7 @@ def on_click202(self): # when model results folder requires selection self.b212.setEnabled(True) self.b215.setEnabled(True) self.b218.setEnabled(True) + self.b220.setEnabled(True) self.b221.setEnabled(True) self.b223.setEnabled(True) @@ -2768,8 +2425,7 @@ def on_click202(self): # when model results folder requires selection self.progress.setValue(int(prog)) # display progress QApplication.processEvents() # allow message panel to update - # remove any old progress message from previous run - self.l203a.setText('Results loaded') + self.l203a.setText('Results loaded') # remove any old progress message from previous run # remove the progress bar after each simulation self.progress.deleteLater() QApplication.processEvents() # allow message panel to update @@ -2792,6 +2448,7 @@ def on_click202(self): # when model results folder requires selection self.b212.setEnabled(False) self.b215.setEnabled(False) self.b218.setEnabled(False) + self.b220.setEnabled(False) self.b221.setEnabled(False) self.b223.setEnabled(False) QApplication.processEvents() # allow message panel to update @@ -2900,8 +2557,7 @@ def on_click206c(self): plotter_gp.O3_iso(self) - # button to plot total particle-phase abundance for - # components' temporal profile + # button to plot total particle-phase concentration for individual components temporal profile @pyqtSlot() def on_click209(self): @@ -2926,13 +2582,6 @@ def on_click209(self): # get names of components to plot comp_names = [str(i) for i in self.e205.text(). split(',')] - # get whether to sum components or not - sum_ornot = self.b205.currentText() - if (sum_ornot[0] == 'I'): - self.sum_ornot_flag = 0 - if (sum_ornot[0] == 'S'): - self.sum_ornot_flag = 1 - import plotter_pp dir_path = self.l201.text() # name of folder with results plotter_pp.plotter(0, dir_path, comp_names, self) # plot results @@ -2942,14 +2591,11 @@ def on_click209(self): @pyqtSlot() def on_click209a(self): - # to ensure no confusion with plotting single components - self.sum_ornot_flag = 0 - # test whether upload has happened try: a_test = self.ro_obj.wf except: - self.l203a.setText(str('Ensure that output is loaded using the Select New Folder button')) + self.l203a.setText(str('Ensure that output is loaded using the Load Outputs button')) # set border around error message if (self.bd_pl == 1): self.l203a.setStyleSheet(0., '2px dashed red', 0., 0.) @@ -2967,10 +2613,9 @@ def on_click209a(self): comp_names = [] import plotter_pp - # name of folder with results - dir_path = self.l201.text() - # plot results - plotter_pp.plotter(3, dir_path, comp_names, self) + dir_path = self.l201.text() # name of folder with results + plotter_pp.plotter(3, dir_path, comp_names, self) # plot results + return() @@ -3122,119 +2767,8 @@ def on_click302(self): dir_path = self.l201.text() # name of folder with results plotter_pp.plotter(caller, dir_path, comp_names, self) # plot results - # graph the contribution by user-supplied component by particle - # mass against time - @pyqtSlot() - def on_click304(self): - - # clear dialogue - self.l203a.setStyleSheet(0., '0px dashed red', 0., 0.) - self.l203a.setText('') - - # test whether upload has happened - try: - a_test = self.ro_obj.wf - except: - self.l203a.setText(str(('''Ensure that ''') + - str('''output is loaded using the Select ''') + - str('''New Folder button'''))) - # set border around error message - if (self.bd_pl == 1): - self.l203a.setStyleSheet(0., - '2px dashed red', 0., 0.) - self.bd_pl = 2 - else: - self.l203a.setStyleSheet(0., - '2px solid red', 0., 0.) - self.bd_pl = 1 - return() - - import plotter_pp - # name of folder with results - self.dir_path = self.l201.text() - # names of components to plot - self.comp_names_part_mass_vs_time = [str(i.strip()) for - i in self.e304.text().split(',')] - # plot results - plotter_pp.comp_part_mass_vs_time(self) - - - # graph the contribution by user-supplied component by particle - # risk against time - @pyqtSlot() - def on_click305(self): - - # clear dialogue - self.l203a.setStyleSheet(0., '0px dashed red', 0., 0.) - self.l203a.setText('') - - # test whether upload has happened - try: - a_test = self.ro_obj.wf - except: - self.l203a.setText(str(('''Ensure that ''') + - str('''output is loaded using the Select ''') + - str('''New Folder button'''))) - # set border around error message - if (self.bd_pl == 1): - self.l203a.setStyleSheet(0., - '2px dashed red', 0., 0.) - self.bd_pl = 2 - else: - self.l203a.setStyleSheet(0., - '2px solid red', 0., 0.) - self.bd_pl = 1 - return() - - import plotter_pp - # name of folder with results - self.dir_path = self.l201.text() - # names of components to plot - self.comp_names_part_mass_vs_time = [str(i.strip()) for - i in self.e304.text().split(',')] - # plot results - plotter_pp.comp_part_risk_vs_time(self) - - # graph the contribution by user-supplied component by particle - # carbon oxidation state against time - @pyqtSlot() - def on_click306(self): - - # clear dialogue - self.l203a.setStyleSheet(0., '0px dashed red', 0., 0.) - self.l203a.setText('') - - # test whether upload has happened - try: - a_test = self.ro_obj.wf - except: - self.l203a.setText(str(('''Ensure that ''') + - str('''output is loaded using the Select ''') + - str('''New Folder button'''))) - # set border around error message - if (self.bd_pl == 1): - self.l203a.setStyleSheet(0., - '2px dashed red', 0., 0.) - self.bd_pl = 2 - else: - self.l203a.setStyleSheet(0., - '2px solid red', 0., 0.) - self.bd_pl = 1 - return() - - import plotter_pp - # name of folder with results - self.dir_path = self.l201.text() - # names of components to plot - self.comp_names_part_mass_vs_time = [str(i.strip()) for - i in self.e304.text().split(',')] - - # plot results - plotter_pp.comp_part_cos_vs_time(self) - - - # graph the particle-phase mass (excluding water) contribution - # from different upper limits of particle radius against time + # graph the particle-phase mass (excluding water) contribution from + # different upper limits of particle radius against time @pyqtSlot() def on_click303(self): @@ -3377,12 +2911,9 @@ def on_click218(self): self.l203a.setStyleSheet(0., '0px dashed red', 0., 0.) self.l203a.setText('') - # no priority message to give to plotter module - self.pre_mess = 0 - # get names of components to plot comp_names = [str(i) for i in self.e217.text().split(',')] - + import plotter_ct dir_path = self.l201.text() # name of folder with results plotter_ct.plotter(0, dir_path, comp_names, self) # plot results @@ -3398,19 +2929,7 @@ def on_click218aa(self): comp_names = [str(i) for i in self.e217.text().split(',')] # get top number of chemical reactions to plot - try: - top_num = [int(i) for i in self.e217a.text().split(',')] - self.pre_mess = 0 - except: - # let plotter_ct know there is a - # priority message to user - self.pre_mess = 1 - top_num = [10] - - mess = str('Please note that a user-defined number of ' + - 'reactions to plot was not seen, therefore the default of ' + - str(top_num[0]) + ' has been set.') - self.l203a.setText(mess) + top_num = [int(i) for i in self.e217a.text().split(',')] ct_units = self.b218aaa.currentText() # change tendency units # convert units into number option @@ -3421,11 +2940,9 @@ def on_click218aa(self): if (ct_units[2] == 'm'): uc = 2 - import plotter_ct - # name of folder with results - dir_path = self.l201.text() - plotter_ct.plotter_ind(0, dir_path, comp_names, - top_num, uc, self) # plot results + import plotter_ct + dir_path = self.l201.text() # name of folder with results + plotter_ct.plotter_ind(0, dir_path, comp_names, top_num, uc, self) # plot results @pyqtSlot() # button to show production def on_click218ab(self): @@ -3499,21 +3016,20 @@ def on_click220c(self): # call on plotter for reaction rate ratios import plotter_ct plotter_ct.plotter_carb_res(self) + + # button to plot volatility basis set mass fractions with water + @pyqtSlot() + def on_click220(self): - @pyqtSlot() # button to display molar mass of a single component - def on_click220d(self): - - self.dir_path = self.l201.text() # name of folder with results - # get name of single component - self.mm_comp_name = self.e218c.text().strip() - - # get property to display - self.single_comp_prop = self.b220e.currentText() - - # call on code for property display - import plotter_ct - plotter_ct.plotter_individ_prop(self) + self.l203a.setStyleSheet(0., '0px dashed red', 0., 0.) + self.l203a.setText('') + # get the phase to consider + self.phase4vol = self.b221a.currentText() + + import vol_contr_analys + dir_path = self.l201.text() # name of folder with results + vol_contr_analys.plotter_wiw(0, dir_path, self, 0) # plot results # button to plot volatility basis set mass fractions without water @pyqtSlot() @@ -3524,13 +3040,10 @@ def on_click221(self): # get the phase to consider self.phase4vol = self.b221a.currentText() - - if 'Seed' in self.phase4vol and 'Water' in self.phase4vol: - now = 1 import vol_contr_analys dir_path = self.l201.text() # name of folder with results - vol_contr_analys.plotter_wiw(0, dir_path, self, now) # plot results + vol_contr_analys.plotter_wiw(0, dir_path, self, 1) # plot results # button to plot two-dimensional volatility basis set mass fractions (VBS and O:C) @pyqtSlot() @@ -3552,12 +3065,7 @@ def on_click223(self): self.bd_pl = 1 return() - - import vol_contr_analys - dir_path = self.l201.text() # name of folder with results - vol_contr_analys.plotter_2DVBS(0, dir_path, self, t_thro) # plot results - - return() + # button to plot concentrations ordered by volatility @pyqtSlot() def on_click223a(self): @@ -4434,9 +3942,7 @@ def on_click222_h(self): return() - # button to plot probability distribution function - # demonstrating mass:charge resolution - @pyqtSlot() + @pyqtSlot() # button to plot probability distribution function demonstrating mass:charge resolution def on_click290_aa(self): # reset error message self.l203a.setStyleSheet(0., '0px dashed red', 0., 0.) @@ -4475,21 +3981,19 @@ def on_click290_a(self): dir_path = self.l201.text() # name of folder with results - y_MM = np.arange(1000.) + y_MW = np.arange(1000.) # get sensitivity (Hz/ppt) dependence on molar mass try: sensit = str((self.e283.toPlainText())) except: sensit = 'np.ones(len(y_MW))' # default - # means that the edit label text has not been - # changed from the description - if (sensit[0:3] == 'Sen' or sensit == ''): - sensit = 'np.ones(len(y_MM))' + if (sensit[0:3] == 'Sen' or sensit == ''): # means that the edit label text has not been changed from the description + sensit = 'np.ones(len(y_MW))' import plotter_CIMS - blank = plotter_CIMS.write_sens2mm(3, sensit, y_MM) + blank = plotter_CIMS.write_sens2mm(3, sensit, y_MW) @pyqtSlot() # button to save results in CIMS format at all times through experiment @@ -4552,10 +4056,8 @@ def on_click290_aaa(self): import plotter_CIMS plotter_CIMS.write_CIMS_output(self) - - # button to plot mass spectrum replication of - # chemical ionisation mass spectrometer - @pyqtSlot() + + @pyqtSlot() # button to plot mass spectrum replication of chemical ionisation mass spectrometer def on_click290(self): # reset error message @@ -4570,10 +4072,7 @@ def on_click290(self): for i in ((self.e280.toPlainText().strip(' ').split(','))): res_in.append(float(i)) except: - self.l203a.setText(str('Note - failed to interpret input ' + - 'values for starting point and width of probability ' + - 'distribution function that represents mass:charge ' + - 'resolution, therefore defaulting to 1.0, 0.3')) + self.l203a.setText('Note - failed to interpret input values for starting point and width of probability distribution function that represents mass:charge resolution, therefore defaulting to 1.0, 0.3') # set border around error message if (self.bd_pl == 1): @@ -4588,12 +4087,7 @@ def on_click290(self): try: tn = float((self.e281.toPlainText())) except: - try: - tn = str((self.e281.toPlainText())) - if tn != 'all times': - tn = 0. # default - except: - tn = 0. # default + tn = 0. # default # get ioniser type try: @@ -4606,13 +4100,7 @@ def on_click290(self): 1./'a' # force exception except: # give error message - self.l203a.setText(str('Note - ionising agent, whether ' + - 'molar mass of ionising agent to be included in molar mass ' + - 'of components, should be a letter (I for iodide or N for ' + - 'nitrate) followed by a comma, followed by a number (1 to ' + - 'add agent molar mass to component mass or 0 not to). ' + - 'But this information could not be correctly detected, ' + - 'so defaulting to I, 0')) + self.l203a.setText('Note - ionising agent, whether molar mass of ionising agent to be included in molar mass of components, should be a letter (I for iodide or N for nitrate) followed by a comma, followed by a number (1 to add agent molar mass to component mass or 0 not to). But this information could not be correctly detected, so defaulting to I, 0') # set border around error message if (self.bd_pl == 1): @@ -4629,9 +4117,7 @@ def on_click290(self): sensit = str((self.e283.toPlainText())) except: sensit = '1.' # default - # means that the edit label text has not been changed - # from the description - if (sensit[0:3] == 'Sen' or sensit == ''): + if (sensit[0:3] == 'Sen' or sensit == ''): # means that the edit label text has not been changed from the description sensit = '1.' # default # import required plotting function @@ -4652,29 +4138,25 @@ def on_clickb80(self): import plotter_nsd # for plotting supplied number size distributions # path for pickle file - input_by_sim = str(self.PyCHAM_path + '/PyCHAM/pickle.pkl') + input_by_sim = str(os.getcwd() + '/PyCHAM/pickle.pkl') # get the most recent model variables with open(input_by_sim, 'rb') as pk: - [y0, Press, - siz_stru, num_sb, - lowsize, uppsize, - std, Compt, injectt, Ct, - seed_mw, seed_diss, seed_dens, - dens_comp, dens, vol_comp, volP, - act_comp, act_user, - accom_comp, accom_val, uman_up, int_tol, new_partr, coag_on, inflectDp, pwl_xpre, - pwl_xpro, - inflectk, chamSA, Rader, p_char, - e_field, ser_H2O, - wat_hist, drh_str, erh_str, - z_prt_coeff, chamV] = pickle.load(pk) + [sav_nam, comp0, y0, Press, + siz_stru, num_sb, pmode, pconc, pconct, lowsize, uppsize, space_mode, + std, mean_rad, Compt, injectt, Ct, seed_name, + seed_mw, seed_diss, seed_dens, seedx, + dens_comp, dens, vol_comp, volP, act_comp, act_user, + accom_comp, accom_val, uman_up, int_tol, new_partr, nucv1, + nucv2, nucv3, nuc_comp, nuc_ad, coag_on, inflectDp, pwl_xpre, pwl_xpro, + inflectk, chamSA, Rader, p_char, e_field, partit_cutoff, ser_H2O, + wat_hist, drh_str, erh_str, pcont, z_prt_coeff, + chamV] = pickle.load(pk) pk.close() # call on plotting script - plotter_nsd.plotter_nsd(lowsize, num_sb, - uppsize, std, - 0, self) + plotter_nsd.plotter_nsd(lowsize, num_sb, uppsize, mean_rad, std, pmode, pconc, + space_mode, 0, pconct) if (input_check_text == 'Gas-phase Diffusion Coefficients'): import plotter_simulate_tab @@ -4692,10 +4174,6 @@ def on_clickb80(self): import plotter_simulate_tab plotter_simulate_tab.plotter_vp(self) - if (input_check_text == 'Nucleation Function'): - import plotter_simulate_tab - plotter_simulate_tab.plotter_nucfunc(self) - @pyqtSlot() # button to retrieve and report component consumption def on_click224(self): @@ -4822,8 +4300,7 @@ def on_click400(self): # when observation file requires selection # button to get path to folder containing relevant files options = QFileDialog.Options() - fil_nme = QFileDialog.getOpenFileName(self, str('Select file ' + - 'containing required observations'), './PyCHAM/output/')[0] + fil_nme = QFileDialog.getOpenFileName(self, "Select File Containing Required Observations", "./PyCHAM/output/")[0] self.l401.clear() # clear old label self.l401.setText(fil_nme) # set new label @@ -4859,15 +4336,6 @@ def on_click401(self): # when observations and model results to be plotted # gas-phase concentration units self.gp_units = self.b206b.currentText() - - # if total particle concenrations - if ('Particle Concentrations' in om_choice): - if ('Standard Results Plot' in om_choice): - self.oandm = 1.1 - if ('Cumulative particle mass concentration without water' - in om_choice): - self.oandm = 1.2 - # if Van Krevelen if ('Van Krevelen (Time Profile, Averaged Over All Hydrocarbons)' in om_choice): self.oandm = 2 @@ -4888,11 +4356,6 @@ def on_click401(self): # when observations and model results to be plotted if ('Mass Defect of All Hydrocarbons Scaled to Concentrations at Time Through Experiment (s) Provided Below' in om_choice): self.oandm = 9 - # if CIMS mass spectrum - if ('CIMS mass spectrum (as defined in Plot/Convolution/CIMS)' - in om_choice): - self.oandm = 10 - # check on inputs and provide message for user if anything missing if (self.xls_path == ''): self.l203a.setText('Error - no path to observations selected') @@ -4929,18 +4392,11 @@ def on_click401(self): # when observations and model results to be plotted if (self.oandm == 1): # if the gas-phase temporal profiles to be plotted plotter_xls.plotter_gp_mod_n_obs(self) - # if the total particle concentrations temporal profiles - # to be plotted against the standard plot - if (self.oandm == 1.1): - plotter_xls.plotter_pp_mod_n_obs(self) - if (self.oandm == 1.2): - plotter_xls.plotter_pp_mod_n_obs(self) if (self.oandm >= 2 and self.oandm <= 7): # if the Van Krevelen to be plotted plotter_xls.plotter_VK_mod_n_obs(self) - if (self.oandm == 8 or self.oandm == 9): # if mass defect plot + if (self.oandm >=8): # if mass defect plot plotter_xls.plotter_mass_defect(self) - if (self.oandm == 10): # if CIMS mass spectrum - self.on_click290() # call CIMS plotting button + return() @@ -4968,563 +4424,163 @@ def autorun(self): # function to automatically run PyCHAM # before autorun function called # choose variable values - param_range = self.param_const['param_ranges'] - - # filler for original starter simulation name - starter_name0 = 'fill' - - if ((self.param_const['sim_num'] == 'set') and - (self.param_const['sim_type'] == 'finisher')): - - # tells mod_var_read that model variables not contained in a file - self.inname = 'Not found' - - # loop through starter simulations - for starteri in range(len(param_range['starter_paths'])): - - # get file name of starter - starter_name = param_range['starter_paths'][starteri] - - # set initial concentrations (ppb) - # note that param_range['ys'] set in automated_setup_and_call.py - # set starting concentration of components now (# molecules/cm3) - self.param_const['ynow'] = param_range['ys'][starteri] - - # set temperature (K) - self.param_const['temperature'] = param_range['temps'][starteri] - # set relative humidity (0-1) - self.param_const['rh'] = param_range['rhs'][starteri] - # set pressure (Pa) - self.param_const['p_init'] = param_range['pressures'][starteri] - # set transmission factor for light (0-1) - self.param_const['trans_fac'] = param_range['js'][starteri] - - if sys.platform == 'win32': - save_path_start = 'C:\\Users\\Psymo\\OneDrive - The University of Manchester\\PyCHAM\\outputs\\interact\\' - if sys.platform == 'darwin': - save_path_start = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/outputs/interact/' - - if ('loJ' in starter_name): - self.param_const['res_file_name'] = str(save_path_start + starter_name + '_loJ') - if ('meJ' in starter_name): - self.param_const['res_file_name'] = str(save_path_start + starter_name + '_meJ') - if ('hiJ' in starter_name): - self.param_const['res_file_name'] = str(save_path_start + starter_name + '_hiJ') - - if ('loT' in starter_name): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_loT') - if ('loT' not in starter_name0): - # if temperature changes, need to renew property estimation - self.param_const['pars_skip'] = 0 - if ('meT' in starter_name): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_meT') - if ('meT' not in starter_name0): - # if temperature changes, need to renew property estimation - self.param_const['pars_skip'] = 0 - if ('hiT' in starter_name): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_hiT') - if ('hiT' not in starter_name0): - # if temperature changes, need to renew property estimation - self.param_const['pars_skip'] = 0 - - # remember original starter simulation name - starter_name0 = starter_name - - # remember original starting string in results save name - res_file_name0 = self.param_const['res_file_name'] - - # get names of influxing components in a useful list form (from string) - const_influxers = self.param_const['const_infl'].split(',') - - # set influx rate for methane and carbon monoxide (ppb/s) - Cinfl_0 = np.zeros((len(const_influxers))) - - if 'loCH4' in starter_name: - # get index for methane - CH4indx = const_influxers.index('CH4') - Cinfl_0[CH4indx] = param_range['Cinfl'][CH4indx][0] - # get index for carbon monoxide - COindx = const_influxers.index('CO') - Cinfl_0[COindx] = param_range['Cinfl'][COindx][0] - - if 'meCH4' in starter_name: - # get index for methane - CH4indx = const_influxers.index('CH4') - Cinfl_0[CH4indx] = param_range['Cinfl'][CH4indx][1] - # get index for carbon monoxide - COindx = const_influxers.index('CO') - Cinfl_0[COindx] = param_range['Cinfl'][COindx][1] - - if 'hiCH4' in starter_name: - # get index for methane - CH4indx = const_influxers.index('CH4') - Cinfl_0[CH4indx] = param_range['Cinfl'][CH4indx][2] - # get index for carbon monoxide - COindx = const_influxers.index('CO') - Cinfl_0[COindx] = param_range['Cinfl'][COindx][2] - - # get alpha-pinene index - APindx = const_influxers.index('APINENE') - - # get benzene, NO and NO2 indices - BZindx = const_influxers.index('BENZENE') - NOindx = const_influxers.index('NO') - NO2indx = const_influxers.index('NO2') - - # now loop through alpha-pinene influxes in combination with - # influxes of benzene, nitrogen oxide and nitrogen dioxide - for iap in range(len(param_range['Cinfl'][APindx])): - Cinfl_0[APindx] = param_range['Cinfl'][APindx][iap] - if (iap == 0): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_loAP') - if (iap == 1): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_meAP') - if (iap == 2): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_hiAP') - - # loop through benzene influxes - for ibz in range(len(param_range['Cinfl'][BZindx])): - Cinfl_0[BZindx] = param_range['Cinfl'][BZindx][ibz] - Cinfl_0[NOindx] = param_range['Cinfl'][NOindx][ibz] - Cinfl_0[NO2indx] = param_range['Cinfl'][NO2indx][ibz] - if (ibz == 0): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_loBZ') - if (ibz == 1): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_meBZ') - if (ibz == 2): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_hiBZ') - # finally, either add (no interaction) or exclude (interaction) - # nint label from results save name - if ('nint' in self.param_const['sch_name']): - self.param_const['res_file_name'] = str(self.param_const['res_file_name'] + '_nint') - - # ensure correct format - self.param_const['Cinfl'] = (str(Cinfl_0)).strip('[').strip(']') - # loop through characters, white spaces with ; (components) - cci = 1 - cc_all = -1 - for ccn in self.param_const['Cinfl']: # loop through characters - cc_all += 1 - if (ccn == ' ' and cci % 2. > 0.): - - self.param_const['Cinfl'] = str(self.param_const['Cinfl'][0:cc_all]+';'+self.param_const['Cinfl'][cc_all+1::]) - cci += 1 - continue - if (ccn == ' ' and cci % 2. < 1.): - self.param_const['Cinfl'] = str(self.param_const['Cinfl'][0:cc_all]+';'+self.param_const['Cinfl'][cc_all+1::]) - cci += 1 - continue - print(self.param_const['res_file_name']) - print(self.param_const['Cinfl']) - print(self.param_const['const_infl']) - print(self.param_const['temperature']) - print(self.param_const['rh']) - print(self.param_const['p_init']) - print(self.param_const['trans_fac']) - - if os.path.exists(self.param_const['res_file_name']): - self.param_const['pars_skip'] = 0 - print('already exists!, so skipping') - - else: - # establish parameters provided by user by calling mod_var_read - import mod_var_read - mod_var_read.mod_var_read(self) - - self.on_click2() # assign chemical scheme - self.on_click3() # assign xml file - self.on_click4() # provide model variables label - - self.on_click81sing() # run simulation - # ensure that after the first call parsing and property estimation is skipped - self.param_const['pars_skip'] = 1 - - # remove benzene tag, ready for new one - if 'nint' in self.param_const['res_file_name']: - self.param_const['res_file_name'] = self.param_const['res_file_name'][0:-10] - else: - self.param_const['res_file_name'] = self.param_const['res_file_name'][0:-5] - - # reset saving name to original - self.param_const['res_file_name'] = res_file_name0 + param_range = self.param_const['param_ranges'] - if (self.param_const['sim_num'] == 'set') and (self.param_const['sim_type'] == 'starter'): + # prepare for randomness + from numpy.random import default_rng + rng = default_rng() - # tells mod_var_read that model variables not in a model variables file - self.inname = 'Not found' + # loop through simulations + for simi in range(self.param_const['sim_num']): + + # reset component concentrations + self.param_const['Cinfl'] = '' - # loop through light flux - for Ji in range(len(param_range['trans_fac'])): - - # reset results save name - res_name = '' - self.param_const['trans_fac'] = param_range['trans_fac'][Ji] - - if (Ji == 0): - res_name = 'loJ' - if (Ji == 1): - res_name = 'meJ' - if (Ji == 2): - res_name = 'hiJ' - - # prepare for starting concentrations - C0_0 = np.zeros((len(self.param_const['Comp0'].split(',')))) - - # index for NO3 starting concentration in supplied - # values (constant between scenarios) - #NO3i = (self.param_const['Comp0'].split(',').index('NO3')) - # NO3 starting concentration (ppb) - #C0_0[NO3i] = param_range['C0'][NO3i][0] - - # index for HNO3 starting concentration in supplied - # values (constant between scenarios) - #HNO3i = (self.param_const['Comp0'].split(',').index('HNO3')) - # HNO3 starting concentration (ppb) - #C0_0[HNO3i] = param_range['C0'][HNO3i][0] - - # index for O3 starting concentration in supplied - # values (constant between scenarios) - #O3i = (self.param_const['Comp0'].split(',').index('O3')) - # O3 starting concentration (ppb) - #C0_0[O3i] = param_range['C0'][O3i][0] - - # prepare for influxes - Cinfl_0 = np.zeros((len(self.param_const['const_infl'].split(',')))) - # setup constant continuous influxes - # (not changing between scenarios) - for const_infl_i in self.param_const['Cinfl_const_indx']: - Cinfl_0[const_infl_i] = param_range['Cinfl'][const_infl_i][0] - - # loop through NOx emission - for Ni in range(len(param_range['Cinfl'][0])): - - # reset results name to just the lighting part - res_name = res_name[0:3] - - # index for NO starting concentration in supplied values - NOi = self.param_const['Comp0'].split(',').index('NO') - # NO starting concentration (ppb) - C0_0[NOi] = param_range['C0'][NOi][Ni] - - # index for NO influx in supplied values - NOi = self.param_const['const_infl'].split(',').index('NO') - # NO emission rate (ppb/s) - Cinfl_0[NOi] = param_range['Cinfl'][NOi][Ni] - - # index for NO2 starting concentration in supplied values - NO2i = self.param_const['Comp0'].split(',').index('NO2') - # NO2 starting concentration (ppb) - C0_0[NO2i] = param_range['C0'][NO2i][Ni] - - # index for NO2 in supplied values - NO2i = self.param_const['const_infl'].split(',').index('NO2') - # NO2 emission rate (ppb/s) - Cinfl_0[NO2i] = param_range['Cinfl'][NO2i][Ni] - - # index for O3 in supplied values - O3i = self.param_const['const_infl'].split(',').index('O3') - - if (Ni == 0): - res_name = str(res_name + '_loNOx') - # O3 transport rate (ppb/s) - Cinfl_0[O3i] = param_range['Cinfl'][O3i][0] - if (Ni == 1): - res_name = str(res_name + '_meNOx') - # O3 transport rate (ppb/s) - Cinfl_0[O3i] = param_range['Cinfl'][O3i][1] - if (Ni == 2): - res_name = str(res_name + '_hiNOx') - # O3 transport rate (ppb/s) - Cinfl_0[O3i] = param_range['Cinfl'][O3i][2] - - # loop through CH4 and CO emission - for Ci in range(len(param_range['Cinfl'][0])): - - # reset results name to the lighting and NOx part - res_name = res_name[0:9] - - # index for CH4 starting concentration in supplied values - CH4i = self.param_const['Comp0'].split(',').index('CH4') - # CH4 starting concentration (ppb) - C0_0[CH4i] = param_range['C0'][CH4i][Ci] - - # index for CH4 in supplied values - CH4i = self.param_const['const_infl'].split(',').index('CH4') - # CH4 emission rate (ppb/s) - Cinfl_0[CH4i] = param_range['Cinfl'][CH4i][Ci] - - # index for CO starting concentration in supplied values - COi = self.param_const['Comp0'].split(',').index('CO') - # CO starting concentration (ppb) - C0_0[COi] = param_range['C0'][COi][Ci] - - # index for CO in supplied values - COi = self.param_const['const_infl'].split(',').index('CO') - # CO emission rate (ppb/s) - Cinfl_0[COi] = param_range['Cinfl'][COi][Ci] - - if (Ci == 0): - res_name = str(res_name + '_loCH4') - if (Ci == 1): - res_name = str(res_name + '_meCH4') - if (Ci == 2): - res_name = str(res_name + '_hiCH4') - - for ti in range(len(param_range['temperature'])): - - # reset results name to the lighting, NOx and CH4 part - res_name = res_name[0:15] - - self.param_const['temperature'] = param_range['temperature'][ti] - if (ti == 0): - res_name = str(res_name + '_loT') - if (ti == 1): - res_name = str(res_name + '_meT') - if (ti == 2): - res_name = str(res_name + '_hiT') - if (sys.platform == 'win32'): - save_path_start = 'C:\\Users\\Psymo\\OneDrive - The University of Manchester\\PyCHAM\\outputs\\interact\\AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme\\' - if (sys.platform == 'darwin'): - save_path_start = '/Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/PyCHAM/outputs/interact/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme/' - # check if this result already present - print(str(save_path_start + res_name)) - - # set results path - self.param_const['res_file_name'] = str(save_path_start + res_name) - - if os.path.exists(self.param_const['res_file_name']): - print('already exists!') - continue - - # ensure correct format for mod_var_read - self.param_const['C0'] = '' - - for i in C0_0: - if i == '[' or i == ']': - continue - if i == ' ': - continue - self.param_const['C0'] = str(self.param_const['C0'] + str(i) + ', ') - if self.param_const['C0'][-2::] == ', ': - self.param_const['C0'] = self.param_const['C0'][0:-2] - - # ensure correct format - self.param_const['Cinfl'] = (str(Cinfl_0)).strip('[').strip(']') - # loop through characters, replacing odd white spaces with , - # (times) and even white spaces with ; (components) - cci = 1 - cc_all = -1 - for ccn in self.param_const['Cinfl']: # loop through characters - cc_all += 1 - if (ccn == ' ' and cci % 2. > 0.): - - self.param_const['Cinfl'] = str(self.param_const['Cinfl'][0:cc_all]+';'+self.param_const['Cinfl'][cc_all+1::]) - cci += 1 - continue - if (ccn == ' ' and cci % 2. < 1.): - self.param_const['Cinfl'] = str(self.param_const['Cinfl'][0:cc_all]+';'+self.param_const['Cinfl'][cc_all+1::]) - cci += 1 - continue - - # establish parameters provided by user by calling mod_var_read - import mod_var_read - mod_var_read.mod_var_read(self) - - self.on_click2() # assign chemical scheme - self.on_click3() # assign xml file - self.on_click4() # provide model variables label - - self.on_click81sing() # run simulation - - # ensure that after first simulation equation parsing is skipped - self.param_const['pars_skip'] = 1 - - if (type(self.param_const['sim_num']) == float or - type(self.param_const['sim_num']) == int and - self.param_const['sim_type'] != 'standard_call'): - - # prepare for randomness - from numpy.random import default_rng - rng = default_rng() + # linear distribution in transmission factor of light (based on common sense, where + # 0=dark and 1=midday sunshine in Meditteranean in summer) + self.param_const['trans_fac'] = str('0_' + str((rng.integers(low=param_range['trans_fac'][0]*100., high=param_range['trans_fac'][1]*100., size=1))[0]/100.)) + + # linear distribution in temperature (fig 11. of doi.org/10.1021/acsearthspacechem.1c00090) + self.param_const['temperature'] = (rng.integers(low=param_range['temperature'][0], high=param_range['temperature'][1], size=1))[0] + # linear distribution in relative humidity (fig 11. of doi.org/10.1021/acsearthspacechem.1c00090) + self.param_const['rh'] = (rng.integers(low=param_range['rh'][0]*100., high=param_range['rh'][1]*100., size=1))[0]/100. + + # log-normal distribution for emission rate of gas phase: benzene, alpha-pinene, NOx, CO, SO2, CH4 (fig 10. of doi.org/10.1021/acsearthspacechem.1c00090) + comp_cnt = 0 # count on components + for compi in range(len(param_range['Cinfl'])): - # tells mod_var_read that model variables are - # not in a model variables file - self.inname = 'Not found' + # create log-normal distribution for concentration range of this component + minCi = param_range['Cinfl'][compi][0] # minimum concentration (ppb) + maxCi = param_range['Cinfl'][compi][1] # maximum concentration (ppb) + # linear distribution along log10 of range extremes + lin_dis = np.linspace(np.log10(minCi), np.log10(maxCi), num=100) - # loop through simulations - for simi in range(self.param_const['sim_num']): - - # reset component concentrations - self.param_const['Cinfl'] = '' + # randomly select concentration and raise to power 10 + conc_rand = 10**(lin_dis[(rng.integers(0, 99, size=1))[0]]) - # linear distribution in transmission factor of light (based on common sense, where - # 0=dark and 1=midday sunshine in Meditteranean in summer) - self.param_const['trans_fac'] = str('0_' + str((rng.integers(low=param_range['trans_fac'][0]*100., high=param_range['trans_fac'][1]*100., size=1))[0]/100.)) - - # linear distribution in temperature (fig 11. of doi.org/10.1021/acsearthspacechem.1c00090) - self.param_const['temperature'] = (rng.integers(low=param_range['temperature'][0], high=param_range['temperature'][1], size=1))[0] - # linear distribution in relative humidity (fig 11. of doi.org/10.1021/acsearthspacechem.1c00090) - self.param_const['rh'] = (rng.integers(low=param_range['rh'][0]*100., high=param_range['rh'][1]*100., size=1))[0]/100. + if (comp_cnt == 0): + self.param_const['Cinfl'] = str(self.param_const['Cinfl'] + str(conc_rand)) + else: + self.param_const['Cinfl'] = str(self.param_const['Cinfl'] + ', ' + str(conc_rand)) + + comp_cnt += 1 # count on components - # log-normal distribution for emission rate of gas phase: benzene, alpha-pinene, NOx, CO, SO2, CH4 (fig 10. of doi.org/10.1021/acsearthspacechem.1c00090) - comp_cnt = 0 # count on components - for compi in range(len(param_range['Cinfl'])): - - # create log-normal distribution for concentration range of this component - minCi = param_range['Cinfl'][compi][0] # minimum concentration (ppb) - maxCi = param_range['Cinfl'][compi][1] # maximum concentration (ppb) - - # linear distribution along log10 of range extremes - lin_dis = np.linspace(np.log10(minCi), np.log10(maxCi), num=100) + new_Cinfl = '' + # now ensure continuous influx of components ends after 1 hour + for ci in self.param_const['Cinfl'].split(','): - # randomly select concentration and raise to power 10 - conc_rand = 10**(lin_dis[(rng.integers(0, 99, size=1))[0]]) + new_Cinfl = str(new_Cinfl + str(ci) + ', 0. ;') + # remove final ; + self.param_const['Cinfl'] = new_Cinfl[0:-1] - if (comp_cnt == 0): - self.param_const['Cinfl'] = str(self.param_const['Cinfl'] + str(conc_rand)) - else: - self.param_const['Cinfl'] = str(self.param_const['Cinfl'] + ', ' + str(conc_rand)) - comp_cnt += 1 # count on components - - new_Cinfl = '' - # now ensure continuous influx of components ends after 1 hour - for ci in self.param_const['Cinfl'].split(','): + # log-normal distribution of seed particle concentration + # create log-normal distribution for concentration range of this component + minC = param_range['pconc'][0] # minimum concentration (# particles/cm3) + maxC = param_range['pconc'][1] # maximum concentration (# particles/cm3) - new_Cinfl = str(new_Cinfl + str(ci) + ', 0. ;') - # remove final ; - self.param_const['Cinfl'] = new_Cinfl[0:-1] + # linear distribution along log10 of range extremes + lin_dis = np.linspace(np.log10(minC), np.log10(maxC), num=100) - - # log-normal distribution of seed particle concentration - # create log-normal distribution for concentration range of this component - minC = param_range['pconc'][0] # minimum concentration (# particles/cm3) - maxC = param_range['pconc'][1] # maximum concentration (# particles/cm3) + # randomly select total particle concentration influx rate and raise to power 10 + ptotal = 10**(lin_dis[(rng.integers(0, 99, size=1))[0]]) - # linear distribution along log10 of range extremes - lin_dis = np.linspace(np.log10(minC), np.log10(maxC), num=100) + # randomly select numbers between 0-1 to represent fraction in each size bin + p0rnd = (rng.integers(0, 99, size=1))[0] + p1rnd = (rng.integers(0, 99, size=1))[0] + p2rnd = (rng.integers(0, 99, size=1))[0] + ptotrnd = p0rnd+p1rnd+p2rnd + self.param_const['pconc'] = str(str((p0rnd/ptotrnd)*ptotal) + ',' + str((p1rnd/ptotrnd)*ptotal) + ',' + str((p2rnd/ptotrnd)*ptotal) + '; 0,0,0') + + if (self.param_const['sim_type'] == 'finisher'): + #import ast # for converting imported strings to list - # randomly select total particle concentration influx rate and raise to power 10 - ptotal = 10**(lin_dis[(rng.integers(0, 99, size=1))[0]]) + param_range['starter_paths'] = [] # prepare to list starter folders + starter_names = [] # just the folder name - # randomly select numbers between 0-1 to represent fraction in each size bin - p0rnd = (rng.integers(0, 99, size=1))[0] - p1rnd = (rng.integers(0, 99, size=1))[0] - p2rnd = (rng.integers(0, 99, size=1))[0] - ptotrnd = p0rnd+p1rnd+p2rnd - self.param_const['pconc'] = str(str((p0rnd/ptotrnd)*ptotal) + ',' + str((p1rnd/ptotrnd)*ptotal) + ',' + str((p2rnd/ptotrnd)*ptotal) + '; 0,0,0') - - if (self.param_const['sim_type'] == 'finisher'): - #import ast # for converting imported strings to list + starter_path = str(os.getcwd() + '/PyCHAM/output/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme') - param_range['starter_paths'] = [] # prepare to list starter folders - starter_names = [] # just the folder name + # get names of all folders in working folder + all_folders = [item for item in os.listdir(starter_path)] + + for all_foldi in all_folders: + if 'ambient_run_num' in all_foldi: + param_range['starter_paths'].append(str(starter_path + '/' + all_foldi)) + starter_names.append(all_foldi) - # loop through starter simulations - for starteri in range(len(param_range['starter_paths'])): + # loop through starter simulations + for starteri in range(len(param_range['starter_paths'])): - self.param_const['res_file_name'] = str(starter_names[starteri] + '_' + str(simi)) - - # withdraw concentrations (ppb in gas, # molecules/cm3 in particle and wall) - #fname = str(param_range['starter_paths'][starteri] + '/concentrations_all_components_all_times_gas_particle_wall') - #ystarter = (np.loadtxt(fname, delimiter=',', skiprows=1))[-1, :] - - #fname = str(param_range['starter_paths'][starteri] + '/model_and_component_constants') - #const_in = open(fname) - #for line in const_in.readlines(): - - #if str(line.split(',')[0]) == 'factor_for_multiplying_ppb_to_get_molec/cm3_with_time': - - # find index of first [ and index of last ] - #icnt = 0 # count on characters - #for i in line: - # if i == '[': - # st_indx = icnt - # break - # icnt += 1 # count on characters - #for cnt in range(10): - # if line[-cnt] == ']': - # fi_indx = -cnt+1 - # break - - # conversion factor to change gas-phase concentrations from # molecules/cm3 - # (air) into ppb - #Cfactor = (ast.literal_eval(line[st_indx:fi_indx]))[-1] - - #for i in line.split(',')[1::]: - # if str(line.split(',')[0]) == 'number_of_components': - # num_comp = int(i) + self.param_const['res_file_name'] = str(starter_names[starteri] + '_' + str(simi)) + + # withdraw concentrations (ppb in gas, # molecules/cm3 in particle and wall) + #fname = str(param_range['starter_paths'][starteri] + '/concentrations_all_components_all_times_gas_particle_wall') + #ystarter = (np.loadtxt(fname, delimiter=',', skiprows=1))[-1, :] + + #fname = str(param_range['starter_paths'][starteri] + '/model_and_component_constants') + #const_in = open(fname) + #for line in const_in.readlines(): + + #if str(line.split(',')[0]) == 'factor_for_multiplying_ppb_to_get_molec/cm3_with_time': + + # find index of first [ and index of last ] + #icnt = 0 # count on characters + #for i in line: + # if i == '[': + # st_indx = icnt + # break + # icnt += 1 # count on characters + #for cnt in range(10): + # if line[-cnt] == ']': + # fi_indx = -cnt+1 + # break + + # conversion factor to change gas-phase concentrations from # molecules/cm3 + # (air) into ppb + #Cfactor = (ast.literal_eval(line[st_indx:fi_indx]))[-1] + + #for i in line.split(',')[1::]: + # if str(line.split(',')[0]) == 'number_of_components': + # num_comp = int(i) - # convert ppb to # molecules/cm3 - #ystarter[0:num_comp] = ystarter[0:num_comp]*Cfactor - - # note that param_range['ys'] set in automated_setup_and_call.py - # set starting concentration of components now (# molecules/cm3) - self.param_const['ynow'] = param_range['ys'][starteri] + # convert ppb to # molecules/cm3 + #ystarter[0:num_comp] = ystarter[0:num_comp]*Cfactor + + # note that param_range['ys'] set in automated_setup_and_call.py + # set starting concentration of components now (# molecules/cm3) + self.param_const['ynow'] = param_range['ys'][starteri] - # withdraw number-size distributions (# particles/cm3 (air)) - #fname = str(param_range['starter_paths'][starteri] + '/particle_number_concentration_wet') - #Nstarter = (np.loadtxt(fname, delimiter=',', skiprows=1))[-1, :] + # withdraw number-size distributions (# particles/cm3 (air)) + #fname = str(param_range['starter_paths'][starteri] + '/particle_number_concentration_wet') + #Nstarter = (np.loadtxt(fname, delimiter=',', skiprows=1))[-1, :] - # note that param_range['Ns'] set in automated_setup_and_call.py - # set starting concentration of particles now (# particles/cm3) - self.param_const['Nnow'] = param_range['Ns'][starteri] + # note that param_range['Ns'] set in automated_setup_and_call.py + # set starting concentration of particles now (# particles/cm3) + self.param_const['Nnow'] = param_range['Ns'][starteri] - # establish parameters provided by user by calling mod_var_read - import mod_var_read - mod_var_read.mod_var_read(self) - - self.on_click2() # assign chemical scheme - self.on_click3() # assign xml file - self.on_click4() # provide model variables label - - self.on_click81sing() # run simulation + # establish parameters provided by user by calling mod_var_read + import mod_var_read + mod_var_read.mod_var_read(self) + + self.on_click2() # assign chemical scheme + self.on_click3() # assign xml file + self.on_click4() # provide model variables label + + self.on_click81sing() # run simulation if (self.param_const['sim_type'] == 'starter'): - # tells mod_var_read that model variables are - # not in a model variables file - self.inname = 'Not found' - # establish parameters provided by user by calling mod_var_read import mod_var_read mod_var_read.mod_var_read(self) - param_const['sch_name'] - param_const['xml_name'] - self.on_click2() # assign chemical scheme self.on_click3() # assign xml file self.on_click4() # provide model variables label self.on_click81sing() # run simulation - if (self.param_const['sim_type'] == 'standard_call'): - - self.inname = self.param_const['mod_var_name'] - # establish parameters provided by user by calling mod_var_read - import mod_var_read - mod_var_read.mod_var_read(self) - - # in case chemical scheme and xml - # file names contained in model variables file - try: - self.param_const['sch_name'] = self.sch_name - self.param_const['xml_name'] = self.xml_name - # in case chemical scheme and xml file names contained - # in provided self.param_const variable - except: - self.sch_name = self.param_const['sch_name'] - self.xml_name = self.param_const['xml_name'] - self.inname = self.param_const['mod_var_name'] - - self.on_click2() # assign chemical scheme - self.on_click3() # assign xml file - self.on_click4() # provide model variables label - - self.on_click81sing() # run simulation - QWidget.close(self) # quit and close gui window return() @@ -5570,49 +4626,5 @@ def text(self): # interpreting text within the label method def clear(self): # the clear method self.label.clear() # clearing text - -# function to allow opening of both file and directories -def getExistingFilesAndDirs(parent, caption, directory, - filter='', initialFilter='', options=None): - def updateText(): - # update the contents of the line edit widget with the selected files - selected = [] - for index in view.selectionModel().selectedRows(): - selected.append('"{}"'.format(index.data())) - lineEdit.setText(' '.join(selected)) - - dialog = QFileDialog(parent, windowTitle=caption) - dialog.setFileMode(dialog.ExistingFiles) - if options: - dialog.setOptions(options) - dialog.setOption(dialog.DontUseNativeDialog, True) - if directory: - dialog.setDirectory(directory) - if filter: - dialog.setNameFilter(filter) - if initialFilter: - dialog.selectNameFilter(initialFilter) - - # by default, if a directory is opened in file listing mode, - # QFileDialog.accept() shows the contents of that directory, but we - # need to be able to "open" directories as we can do with files, so we - # just override accept() with the default QDialog implementation which - # will just return exec_() - dialog.accept = lambda: QDialog.accept(dialog) - - # there are many item views in a non-native dialog, but the ones displaying - # the actual contents are created inside a QStackedWidget; they are a - # QTreeView and a QListView, and the tree is only used when the - # viewMode is set to QFileDialog.Details, which is not this case - stackedWidget = dialog.findChild(QStackedWidget) - view = stackedWidget.findChild(QListView) - view.selectionModel().selectionChanged.connect(updateText) - - lineEdit = dialog.findChild(QLineEdit) - # clear the line edit contents whenever the current directory changes - dialog.directoryEntered.connect(lambda: lineEdit.setText('')) - - dialog.exec_() - - return(dialog.selectedFiles()) + \ No newline at end of file diff --git a/PyCHAM/hyst_eq.py b/PyCHAM/hyst_eq.py index 94c83528..b958a8a5 100755 --- a/PyCHAM/hyst_eq.py +++ b/PyCHAM/hyst_eq.py @@ -1,6 +1,6 @@ ########################################################################################## # # -# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # # # # All Rights Reserved. # # This file is part of PyCHAM # @@ -21,7 +21,7 @@ ########################################################################################## '''solution of deliquescence and efflorescence RH, generated by eqn_pars.py in fully functioning mode, or by ui_check.py in testing mode''' # module to estimate deliquescence and efflorescence relative humidity as a function of temperature -# File Created at 2024-11-25 13:30:41.256636 +# File Created at 2024-11-05 16:54:14.942200 # function for deliquescence def drh(TEMP): diff --git a/PyCHAM/init_conc.py b/PyCHAM/init_conc.py index 8306e3d2..5ea4a64b 100755 --- a/PyCHAM/init_conc.py +++ b/PyCHAM/init_conc.py @@ -1,25 +1,24 @@ -######################################################################## -# # -# Copyright (C) 2018-2024 # -# Simon O'Meara : simon.omeara@manchester.ac.uk # -# # -# All Rights Reserved. # -# This file is part of PyCHAM # -# # -# PyCHAM is free software: you can redistribute it and/or modify it # -# under the terms of the GNU General Public License as published by # -# the Free Software Foundation, either version 3 of the License, or # -# (at your option) any later version. # -# # -# PyCHAM is distributed in the hope that it will be useful, but # -# WITHOUT ANY WARRANTY; without even the implied warranty of # -# MERCHANTABILITY or## FITNESS FOR A PARTICULAR PURPOSE. See the GNU # -# General Public License for more details. # -# # -# You should have received a copy of the GNU General Public License # -# along with PyCHAM. If not, see . # -# # -######################################################################## +########################################################################################## +# # +# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# # +# All Rights Reserved. # +# This file is part of PyCHAM # +# # +# PyCHAM is free software: you can redistribute it and/or modify it under # +# the terms of the GNU General Public License as published by the Free Software # +# Foundation, either version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## '''function to initiate concentrations of components''' # based on inputs, initial concentrations and their holding arrays # are set @@ -29,51 +28,42 @@ import math from water_calc import water_calc import write_dydt_rec -import openbabel.pybel as pybel -def init_conc(num_comp, init_conc, PInit, - testf, num_eqn, Compt, seed_mw, - core_diss, self): +def init_conc(num_comp, Comp0, init_conc, PInit, Pybel_objects, + testf, pconc, num_eqn, Compt, seed_name, seed_mw, + core_diss, nuc_comp, comp_xmlname, comp_smil, rel_SMILES, self): # inputs:------------------------------------------------------ # num_comp - number of unique components - # self.comp0 - chemical scheme names of components present at - # start of experiment + # Comp0 - chemical scheme names of components present at start of experiment # init_conc - initial concentrations of components (ppb) - # self.TEMP[0] - temperature in chamber at start of - # experiment (K) - # self.RH - relative humidity in chamber (dimensionless - # fraction 0-1) + # self.TEMP[0] - temperature in chamber at start of experiment (K) + # self.RH - relative humidity in chamber (dimensionless fraction 0-1) # PInit - initial pressure (Pa) - # init_SMIL - SMILES of components present at start of - # experiment (whose concentrations are given in init_conc) - # testf - flag for whether in normal mode (0) or testing - # mode (1/2) - # self.dydt_trak - chemical scheme name of components for - # which user wants the tendency to change tracked + # init_SMIL - SMILES of components present at start of experiment (whose + # concentrations are given in init_conc) + # testf - flag for whether in normal mode (0) or testing mode (1/2) + # pconc - initial concentration of particles (# particles/cc (air)) + # self.dydt_trak - chemical scheme name of components for which user wants the tendency to + # change tracked # self.tot_time - total simulation time (s) # self.save_step - recording frequency (s) # self.rindx_g - indices of reactants per equation # self.pindx_g - indices of products per equation # num_eqn - number of equations - # self.comp_namelist - list of names of components as - # presented in the chemical scheme file - # Compt - name of components injected instantaneously after - # start of experiment - # self.seed_name - name of core component (input by user) + # self.comp_namelist - list of names of components as presented in the chemical scheme file + # Compt - name of components injected instantaneously after start of experiment + # seed_name - name of core component (input by user) # seed_mw - molecular weight of seed material (g/mol) # core_diss - dissociation constant of seed material - # self.nuc_comp - name of nucleating component (input by user, - # or defaults to 'core') - # self.comp_xmlname - component names in xml file - # self.comp_smil - all SMILES strings in xml file - # self.self.rel_SMILES - only the SMILES strings of - # components present in the chemical scheme file + # nuc_comp - name of nucleating component (input by user, or defaults to 'core') + # comp_xmlname - component names in xml file + # comp_smil - all SMILES strings in xml file + # rel_SMILES - only the SMILES strings of components present in the chemical scheme file # self.RO_indx - RO chemical scheme indices of alkoxy radicals - # self.RO2_indices - RO2 list indices and chemical - # scheme indices of non-HOM-RO2 molecules + # self.RO2_indices - RO2 list indices and chemical scheme indices of non-HOM-RO2 molecules # self.HOMRO2_indx - chemical scheme indices of HOM-RO2 molecules # self.rstoi_g - stoichiometry of reactants per equation # self.pstoi_g - stoichiometry of products per equation @@ -86,7 +76,7 @@ def init_conc(num_comp, init_conc, PInit, if (testf == 1): # testing mode # return dummies - return(0, 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0) + return(0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0) NA = si.Avogadro # Avogadro's number (# molecules/mol) # empty array for storing component gas-phase concentrations, must be an array @@ -100,45 +90,28 @@ def init_conc(num_comp, init_conc, PInit, y_indx_plot = [] # convert concentrations - # total number of molecules in 1 cm3 air using ideal gas law. - # R has units m3.Pa/K.mol (changing to cm3.Pa/K.mol when - # multiplied by 1e6) + # total number of molecules in 1 cm3 air using ideal gas law. R has units cm3.Pa/K.mol ntot = PInit*(NA/((si.R*1.e6)*self.TEMP[0])) # one billionth of number of # molecules in chamber unit volume Cfactor = ntot*1.e-9 # ppb to # molecules/cm3 conversion factor self.Cfactor = Cfactor - Cfac_flag = 1 # flag to use Cfactor on initial concentrations # prepare dictionary for tracking tendency to change of user-specified components self.dydt_vst = {} - # if no initial concentrations given in model variables file, - # then check if the observed concentrations file has - # concentrations at the starting time - if hasattr(self, 'obs'): - if (len(self.comp0) == 0 and sum(self.obs[:, 0] == 0)>0): - self.comp0 = (np.array((self.comp_namelist))[self.obs_comp_i]).tolist() - # molecules/cm3 - init_conc = np.squeeze(self.obs[self.obs[:, 0] == 0, 1::]) - # flag to not use Cfactor on initial concentrations - Cfac_flag = 0 - - - # insert initial concentrations where appropriate - for i in range(len(self.comp0)): + for i in range(len(Comp0)): - if ('_wall' in self.comp0[i]): # in case component concentration relates to wall + if ('_wall' in Comp0[i]): # in case component concentration relates to wall wall_flag = 1 # get index of string where _wall stated str_cnt = 0 # count way through string - for ii in self.comp0[i]: + for ii in Comp0[i]: if ii == '_': - if self.comp0[i][str_cnt:str_cnt+5] == '_wall': - # component name - comp_now = self.comp0[i][0:str_cnt] + if Comp0[i][str_cnt:str_cnt+5] == '_wall': + comp_now = Comp0[i][0:str_cnt] # component name # wall numbers provided by user start from 1 - wall_number = int(self.comp0[i][str_cnt+5])-1 + wall_number = int(Comp0[i][str_cnt+5])-1 break str_cnt += 1 # count way through string @@ -147,42 +120,30 @@ def init_conc(num_comp, init_conc, PInit, if (wall_flag == 0): # index of where initial components occur in list of components - # in case components already listed via - # interpretation of the chemical scheme - try: - y_indx = self.comp_namelist.index(self.comp0[i]) + try: # in case components already listed via interpretation of the chemical scheme + y_indx = self.comp_namelist.index(Comp0[i]) - # if component not already listed via - # interpretation of the chemical scheme + # if component not already listed via interpretation of the chemical scheme # then send error message except: erf = 1 - err_mess = str('Error: component called ' + str(self.comp0[i]) + ', which has an initial concentration specified in the model variables input file has not been found in the chemical scheme. Please check the scheme and associated chemical scheme markers, which are stated in the model variables input file.') + err_mess = str('Error: component called ' + str(Comp0[i]) + ', which has an initial concentration specified in the model variables input file has not been found in the chemical scheme. Please check the scheme and associated chemical scheme markers, which are stated in the model variables input file.') return (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, erf, err_mess, 0, 0, 0, 0, 0) - # set initial concentration - if (Cfac_flag == 1): # gas-phase concentrations - # convert from ppb to # molecules/cm3 - y[y_indx] = init_conc[i]*Cfactor - if (Cfac_flag == 0): - # # molecules/cm3 - y[y_indx] = init_conc[i] - + + y[y_indx] = init_conc[i]*Cfactor # convert from ppb to # molecules/cm3 # remember index for plotting gas-phase concentrations later y_indx_plot.append(y_indx) if (wall_flag == 1): # index of where initial components occur in list of components - # in case components already listed via - # interpretation of the chemical scheme - try: + try: # in case components already listed via interpretation of the chemical scheme y_indx = self.comp_namelist.index(comp_now) - # if component not already listed via interpretation - # of the chemical scheme + # if component not already listed via interpretation of the chemical scheme # then send error message except: erf = 1 @@ -192,10 +153,9 @@ def init_conc(num_comp, init_conc, PInit, 0, 0, erf, err_mess, 0, 0, 0, 0, 0) # insert surface concentration into surface array - # convert from ppb to # molecules/cm3 - y_w[(num_comp+2)*wall_number+y_indx] = init_conc[i]*Cfactor + y_w[(num_comp+2)*wall_number+y_indx] = init_conc[i]*Cfactor # convert from ppb to # molecules/cm3 y_indx_plot.append(y_indx) # remember for plotting - + # check on whether O3 isopleth due to be made # if isopleth due to be made overide any # originally provided initial conditions @@ -212,8 +172,7 @@ def init_conc(num_comp, init_conc, PInit, y[self.O3i] = self.VOCequil+self.NOxequil self.O3equil = y[self.O3i] # register first guess at O3 - # note that for NOx, the NO:NO2 ratio is allowed to change during - # integration steps, + # note that for NOx, the NO:NO2 ratio is allowed to change during integration steps, # however, the total NO+NO2 concentration is held constant through commands # contained in ode_updater, likewise inside ode solver the VOC concentration is # not allowed to change @@ -222,209 +181,123 @@ def init_conc(num_comp, init_conc, PInit, nrec_steps = int(math.ceil(self.tot_time/self.save_step)+1) for i in range(num_comp): # loop through all components to get molar weights - y_mw[i] = self.Pybel_objects[i].molwt # molecular mass (g/mol) - - # -------------------------------------------------------------- + y_mw[i] = Pybel_objects[i].molwt # molecular weight (g/mol) + + # ------------------------------------------------------------------------------------ # account for water's properties - # get initial gas-phase concentration (# molecules/cm3 (air)) - # and vapour pressure + # get initial gas-phase concentration (# molecules/cm3 (air)) and vapour pressure # of water (log10(atm)) - [C_H2O, Psat_water, H2O_mw] = water_calc(self.TEMP[0], - self.RH[0], si.N_A) + [C_H2O, Psat_water, H2O_mw] = water_calc(self.TEMP[0], self.RH[0], si.N_A) - # if skipping parsing and property estimation - if (self.pars_skip == 1): - H2Oi = self.H2Oi # index for water - y_mw = self.y_mw - num_comp = self.num_comp - if (y.shape[0] == self.y.shape[0]-2): - y = np.append(y, np.zeros((2))) - y[self.H2Oi] = self.y[self.H2Oi] - y[self.seedi] = self.y[self.seedi] - - if (self.pars_skip == 0 or self.pars_skip == 2): - # holder for water index (will be used if not identified in chemical scheme) - H2Oi = num_comp # index for water - self.H2Oi = H2Oi # index for water + # holder for water index (will be used if not identified in chemical scheme) + H2Oi = num_comp # index for water + self.H2Oi = H2Oi # index for water - # check for water presence in chemical scheme via its SMILE string - # count on components - indx = -1 - for single_chem in self.rel_SMILES: - indx += 1 - # ensure this is water rather than single - # oxygen (e.g. due to ozone photolysis - # (O is the MCM chemical scheme name for single oxygen)) + # check for water presence in chemical scheme via its SMILE string + # count on components + indx = -1 + for single_chem in rel_SMILES: + indx += 1 + # ensure this is water rather than single oxygen (e.g. due to ozone photolysis + # (O is the MCM chemical scheme name for single oxygen)) + if (single_chem == 'O' and self.comp_namelist[indx] != 'O'): + H2Oi = indx + y[H2Oi] = C_H2O # include initial concentration of water (molecules/cm3) + y_mw[H2Oi] = H2O_mw # include molar weight of water (g/mol) - if (single_chem == 'O' and self.comp_namelist[indx] != 'O'): - - H2Oi = indx - self.H2Oi = H2Oi # index for water - # include initial concentration of water - # (# molecules/cm3) - y[H2Oi] = C_H2O - - # include molar weight of water (g/mol) - y_mw[H2Oi] = H2O_mw - - # remove the addition of water in the - # surface concentrations - # first rearrange matrix so that - # components in rows, surface number in - #columns - y_w = y_w.reshape(self.wall_on, - num_comp+2) - # remove the excess water column - y_w = np.concatenate((y_w[:, 0:-2], - y_w[:, -1].reshape(-1, 1)), axis=1) - # then flatten back to 1D array - y_w = y_w.flatten() - - - # if not included in chemical scheme file, then add - # water to end of component list - if (H2Oi == num_comp): + # remove the addition of water in the surface concentrations + # first rearrange matrix so that components in rows, surface number in columns + y_w = y_w.reshape(self.wall_on, num_comp+2) + # remove the excess water column + y_w = np.concatenate(y_w[:, 0:-2], y_w[:, -1], axis=1) + # then flatten back to 1D array + y_w = y_w.flatten() + + # if not included in chemical scheme file, then add water to end of component list + if (H2Oi == num_comp): - # update number of components to account for - # water - num_comp += 1 - # append empty element to y and y_mw to hold - # water values - y = np.append(y, C_H2O) - # append molar weight of water (g/mol) - y_mw = (np.append(y_mw, H2O_mw)).reshape(-1, 1) - # append water's name to component name list - self.comp_namelist.append('H2O') - # add to SMILES list - H2O_SMILES = 'HOH' - self.rel_SMILES.append(H2O_SMILES) - # generate pybel object - Pybel_object = pybel.readstring('smi', 'O') - - # append to Pybel object list - self.Pybel_objects.append(Pybel_object) - - # ------------------------------------------------------------------------------------ - # seed components - - # if this information already gained in previous run then skip - if (self.pars_skip == 0 or self.pars_skip == 2): - - # empty array for index of core component - self.seedi = (np.zeros((len(self.seed_name)))).astype(int) - - # append any seed names that are not seen in the - # chemical scheme file to the list of components - for seed_cnt in range(len(self.seed_name)): - if self.seed_name[seed_cnt] == 'core': - self.seedi[seed_cnt] = num_comp - else: - self.seedi[seed_cnt] = self.comp_namelist.index(self.seed_name[seed_cnt]) - - # append name of core to component name list - self.comp_namelist.append('core') - - # increase number of components to account for 'core' component - num_comp += 1 - # prepare for skipping of parsing in following simulations - self.num_comp = num_comp + num_comp += 1 # update number of components to account for water + # append empty element to y and y_mw to hold water values + y = np.append(y, C_H2O) + # append molar weight of water (g/mol) + y_mw = (np.append(y_mw, H2O_mw)).reshape(-1, 1) + self.comp_namelist.append('H2O') # append water's name to component name list # add to SMILES list - self.rel_SMILES.append('[NH4+].[NH4+].[O-]S(=O)(=O)[O-]') + rel_SMILES.append('HOH') - # append core gas-phase concentration (molecules/cm3 (air)) and molar - # mass (g/mol) (needs to have a 1 length in second dimension for the kimt - # calculations) - y = np.append(y, 0.) - y_mw = (np.append(y_mw, seed_mw)).reshape(-1, 1) - # prepare for skipping of parsing in future simulations - self.y_mw = y_mw - self.y = y # prepare for skipping of parsing in following simulations - + # ------------------------------------------------------------------------------------ # account for seed properties - note that even if no seed particle, this code ensures # that an index is provided for core material - corei = [num_comp-1] # index for core component + + # empty array for index of core component + self.seedi = (np.zeros((len(seed_name)))).astype(int) + + self.comp_namelist.append('core') # append name of core to component name list + corei = [num_comp] # index for core component + # increase number of components to account for 'core' component + num_comp += 1 + + # add to SMILES list + rel_SMILES.append('[NH4+].[NH4+].[O-]S(=O)(=O)[O-]') + + # append core gas-phase concentration (molecules/cm3 (air)) and molar + # mass (g/mol) (needs to have a 1 length in second dimension for the kimt + # calculations) + y = np.append(y, 0.) + y_mw = (np.append(y_mw, seed_mw)).reshape(-1, 1) # finally append surface concentration array to gas-phase array y = np.append(y, y_w) # tracked components (dydt)-------------------------------------- + # check for tracking of all alkyl peroxy radicals - if ('RO2_ind' in self.dydt_trak): - # append existing list and list of RO2 radicals - self.dydt_trak = self.dydt_trak + ((np.array(( - self.comp_namelist)))[self.RO2_indices[:, - 1]]).tolist() + if ('RO2_ind' in self.dydt_trak): # append existing list and list of RO2 radicals + self.dydt_trak = self.dydt_trak + ((np.array((self.comp_namelist)))[self.RO2_indices[:, 1]]).tolist() - # remove the RO2_ind item from the tracked component - # list + # remove the RO2_ind item from the tracked component list self.dydt_trak.remove('RO2_ind') # check for tracking of all alkoxy radicals - if ('RO_ind' in self.dydt_trak): - # append existing list and list of RO radicals - self.dydt_trak = self.dydt_trak + ((np.array(( - self.comp_namelist)))[self.RO_indx]).tolist() + if ('RO_ind' in self.dydt_trak): # append existing list and list of RO radicals + self.dydt_trak = self.dydt_trak + ((np.array((self.comp_namelist)))[self.RO_indx]).tolist() # remove the RO_ind item from the tracked component list self.dydt_trak.remove('RO_ind') - # get index of user-specified components for tracking their - # change tendencies (dydt) due to modelled mechanisms + # get index of user-specified components for tracking their change tendencies (dydt) due to modelled + # mechanisms if (len(self.dydt_trak) > 0): - # empty list for indices of these components - dydt_traki = [] - + dydt_traki = [] # empty list for indices of these components + for i in range (len(self.dydt_trak)): - # indices of reactions involving this component - reac_index = [] - # value for whether this component is reactant - # or product in a reaction and stoichiometry + reac_index = [] # indices of reactions involving this component + # value for whether this component is reactant or product in a reaction and stoichiometry reac_sign = [] - if (self.dydt_trak[i] != 'RO2' and - self.dydt_trak[i] != 'HOMRO2'): + if (self.dydt_trak[i] != 'RO2' and self.dydt_trak[i] != 'HOMRO2'): # index of components in component list try: - y_indx = self.comp_namelist.\ - index(self.dydt_trak[i]) - # if component not already listed via - # interpretation of the chemical scheme + y_indx = self.comp_namelist.index(self.dydt_trak[i]) + # if component not already listed via interpretation of the chemical scheme # then send error message except: erf = 1 - err_mess = str('Error: ' + - 'component called ' + - str(self.dydt_trak[i] - ) + ', which is specified to ' + - 'be tracked in the model ' + - 'variables input file has not ' + - 'been found in the chemical ' + - 'scheme. Please check the scheme ' + - 'and associated chemical scheme ' + - 'markers, which are stated in ' + - 'the model variables input ' + - 'file.') + err_mess = str('Error: component called ' + str(self.dydt_trak[i]) + ', which is specified to be tracked in the model variables input file has not been found in the chemical scheme. Please check the scheme and associated chemical scheme markers, which are stated in the model variables input file.') return (0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, erf, err_mess, 0, 0, 0, 0, 0) - # remember index for plotting gas-phase - # concentrations later + # remember index for plotting gas-phase concentrations later dydt_traki.append([int(y_indx)]) - # search through reactions to see - # where this component is reactant or - # product + # search through reactions to see where this component is reactant or product for ri in range(num_eqn): - if sum(self.rindx_g[ri, - 0:self.nreac_g[ri]] == - y_indx) > 0: - # append reaction index - reac_index.append(int( - ri)) + if sum(self.rindx_g[ri, 0:self.nreac_g[ri]] == y_indx) > 0: + reac_index.append(int(ri)) # append reaction index reac_place = np.where(self.rindx_g[ri, 0:self.nreac_g[ri]] == y_indx)[0] reac_sign.append(-1*self.rstoi_g[int(ri), reac_place]) if sum(self.pindx_g[ri, 0:self.nprod_g[ri]] == y_indx) > 0: @@ -468,70 +341,45 @@ def init_conc(num_comp, init_conc, PInit, reac_index.append(int(ri)) # append reaction index reac_place = np.where(self.rindx_g[ri, 0:self.nreac_g[ri]] == y_indx)[0] reac_sign.append(-1*self.rstoi_g[int(ri), reac_place]) - if (sum(self.pindx_g[ri, 0:self.nprod_g[ri]] - == y_indx) > 0): - # append reaction index - reac_index.append(int(ri)) - reac_place = np.where(self.pindx_g[ - ri, 0:self.nprod_g[ri]] == y_indx)[0] - reac_sign.append(1*self.pstoi_g[ - int(ri), reac_place]) + if sum(self.pindx_g[ri, 0:self.nprod_g[ri]] == y_indx) > 0: + reac_index.append(int(ri)) # append reaction index + reac_place = np.where(self.pindx_g[ri, 0:self.nprod_g[ri]] == y_indx)[0] + reac_sign.append(1*self.pstoi_g[int(ri), reac_place]) y_indx = self.HOMRO2_indx[:] # ready for storing below - # save reaction indices in dictionary value - # for this component, - # when creating empty rec_array, add three - # columns onto the end for - # gas-particle-partitioning, gas-wall-partitioning and - # dilution, and include a top row for reaction indices - rec_array = np.zeros((nrec_steps+1, - len(reac_index)+3)) - rec_array[0, 0:-3] = reac_index + # save reaction indices in dictionary value for this component, + # when creating empty rec_array, add two columns onto the end for particle- and + # wall-partitioning, respectively + rec_array = np.zeros((nrec_steps, len(reac_index)+2)) + rec_array[0, 0:-2] = reac_index - comp_indx_str = str(self.dydt_trak[i] + - '_comp_indx') + comp_indx_str = str(self.dydt_trak[i] + '_comp_indx') res_string = str(self.dydt_trak[i] + '_res') - reac_string = str(self.dydt_trak[i] + - '_reac_sign') - - if hasattr(self, 'sim_ci_file'): - ci_string = str(self.dydt_trak[i] + - '_ci') - ci_arrayi = np.zeros((nrec_steps-1, 1)) - # dictionary entry to hold index of tracked - # component - self.dydt_vst[comp_indx_str] = y_indx - # dictionary entry to hold reaction indices - # and results - self.dydt_vst[res_string] = rec_array - # dictionary entry to hold sign (source or sink - # per reaction) - self.dydt_vst[reac_string] = reac_sign - if hasattr(self, 'sim_ci_file'): - # dictionary entry to hold continuous - #influx rate - self.dydt_vst[ci_string] = ci_arrayi + reac_string = str(self.dydt_trak[i] + '_reac_sign') + + self.dydt_vst[comp_indx_str] = y_indx # dictionary entry to hold index of tracked component + self.dydt_vst[res_string] = rec_array # dictionary entry to hold reaction indices and results + self.dydt_vst[reac_string] = reac_sign # dictionary entry to hold results - # dictionary entry to hold component names of - # components to track + + # dictionary entry to hold component names of components to track self.dydt_vst['comp_names'] = self.dydt_trak - # call on write_dydt_rec to generate the module that - # will process + # call on write_dydt_rec to generate the module that will process # the tendency to change during the simulation - write_dydt_rec.write_dydt_rec(self) + write_dydt_rec.write_dydt_rec() # -------------------------------------- # if nucleating component formed of core component - if (self.nuc_comp[0] == 'core'): + if (nuc_comp[0] == 'core'): nuci = num_comp-1 # index of core component else: nuci = -1 # filler # get indices of seed particle component(s) indx = 0 # count on seed component(s) - for sname in self.seed_name: + for sname in seed_name: # index of core component self.seedi[indx] = int(self.comp_namelist.index(sname)) indx += 1 # count on seed component(s) @@ -548,7 +396,6 @@ def init_conc(num_comp, init_conc, PInit, # ensure index arrays are integer type inj_indx = inj_indx.astype('int') - corei = np.array((corei)).astype('int') # get indices of NO, HO2 and NO3 (for reaction rate calculations) @@ -572,10 +419,8 @@ def init_conc(num_comp, init_conc, PInit, import matplotlib.pyplot as plt from matplotlib.colors import BoundaryNorm from matplotlib.ticker import MaxNLocator - # for customised colormap - from matplotlib.colors import LinearSegmentedColormap - # set colormap tick labels to standard notation - import matplotlib.ticker as ticker + from matplotlib.colors import LinearSegmentedColormap # for customised colormap + import matplotlib.ticker as ticker # set colormap tick labels to standard notation plt.ion() # show results to screen and turn on interactive mode @@ -613,4 +458,4 @@ def init_conc(num_comp, init_conc, PInit, return (y, H2Oi, y_mw, num_comp, Cfactor, y_indx_plot, corei, inj_indx, core_diss, Psat_water, nuci, nrec_steps, erf, err_mess, NOi, - HO2i, NO3i, init_conc, self) + HO2i, NO3i, self, rel_SMILES) diff --git a/PyCHAM/input/.DS_Store b/PyCHAM/input/.DS_Store index 277ad0338def989bfc0838c69ad7573852ee8af3..551ab15c897b8d3ff0b29e07196783158d86ee43 100644 GIT binary patch delta 1047 zcmb7DO>7cT5T0ehrMf^P^3z&d2n%gO+q7!@fyR_AaA>1$Q!bn;1%f6ZV1K-rz@hOZ zNt-dfw$*SmTCx{!)mb0Uc7kFd7;~d1e3bSn>RCWe!g$ty!Ab9y(9qu zC$DBE0VYT_(_(wCNa87ghwZQ_1s%6&=ji|-1B(!Wd6L=9vJWQ`MiWPeMtmXrga=T9 zm3&UExo-=qU^be$LHsh)uQufXcLoe~@gPF>!1+vcDPLToG}cjb_v7KT9kbD0BXi-M 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-[O]Cc1cccc(C)c1 - - -O=Cc1cccc(C)c1 - - -OCc1cccc(C)c1 - - -OOC1C=CC2(C)OOC1(C)C2O - - -O=N(=O)OC1C=CC2(C)OOC1(C)C2O - - -[O]C1C=CC2(C)OOC1(C)C2O - - -OC1C=CC2(C)OOC1(C)C2O - - -O=C1C=CC2(C)OOC1(C)C2O - - -CC1(OC1C=CC(=O)C)C(=O)O[O] - - -O=CC1OC1(C)C=O - - -[O]OC(C(=O)C)C(O)C1OC1(C)C=O - - -[O]OC(C=CC(=O)C)C(=O)C - - -Cc1ccc([O])c(C)c1 - - -[O]OC1(O)C=CC2(C)OOC1(C)C2O - - -[O]OC1(O)C=CC2(C)OOC1(C)C2ON(=O)=O - - -Cc1cc(C)c(O)c(O)c1 - - -OOCc1ccc(C)cc1 - - -Cc1ccc(CON(=O)=O)cc1 - - -[O]Cc1ccc(C)cc1 - - -O=Cc1ccc(C)cc1 - - -OCc1ccc(C)cc1 - - -OOC1(C)C=CC2(C)OOC1C2O - - -O=N(=O)OC1(C)C=CC2(C)OOC1C2O - - -OC1C2OOC1(C)C=CC2(C)[O] - - -OC1C2OOC1(C)C=CC2(C)O - - -CC1(OC1C(=O)O[O])C=CC(=O)C - - -[O]OC(C(=O)C)C(O)C1(C)OC1C=O - - -[O]OC(C)(C=O)C=CC(=O)C - - -[O]OC1(O)C=C(C)C2OOC1(C)C2ON(=O)=O - - -Cc1ccc(C)c([O])c1 - - -[O]OC1(O)C=C(C)C2OOC1(C)C2O - - -Cc1ccc(C)c(O)c1O - - -OOCCc1ccccc1 - - -[O]CCc1ccccc1 - - -O=N(=O)OCCc1ccccc1 - - -OCCc1ccccc1 - - -O=CCc1ccccc1 - - -CCc1ccccc1[O] - - 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-C1C(=O)C=CC(=O)C1ON(=O)=O[O]OCC1CC(C(=O)CO)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OOCC1CC(O[O])(C(=O)C)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=O[O]OC(=O)C1CC(C(=O)C)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=O[O]OC(=O)CC1CC(C(=O)O)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OOCC(=O)C1(O[O])CC(CO)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OOCC(CC(=O)C(=O)C)C(C)(C)O[O] - - -C1C(=O)C=CC(=O)C1ON(=O)=OOCC(=O)C(=O)CC(CO)C(C)(C)O[O] - - -C1C(=O)C=CC(=O)C1ON(=O)=O[O]OC1CC(C(=O)C)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OO=CCC1CC(O[O])C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OO=CCC(C(=O)C)C(C)(C)O[O] - - -C1C(=O)C=CC(=O)C1ON(=O)=O[O]OCC1CC(C(=O)O)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OO=CCC(CC=O)C(C)(C)O[O] - - -C1C(=O)C=CC(=O)C1ON(=O)=OOCC1CC(O[O])(C(=O)O)C1(C)C - - -C1C(=O)C=CC(=O)C1ON(=O)=OOCC(CC(=O)C(=O)O)C(C)(C)O[O] - - -C1C(=O)C=CC(=O)C1ON(=O)=O[O]OC(=O)C1CC(C(=O)O)C1(C)C - - -C1C(=O)C=CC(=O)C1OCCCCCCCCCCOOOO - - -C1C(=O)C=CC(=O)C1OCCCCCCCCCCOOOOOO - - -C1C(=O)C=CC(=O)C1OCCCCCCCCCCOOOOOOOO - - 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b/PyCHAM/input/Ap_Pontus_manuscript/apinene_autoPRAM_V01.kpp @@ -0,0 +1,3484 @@ +{******************************************************************** ; +* A citation to the MCM website and the relevant mechanism * ; +* construction protocols should be given in any publication using * ; +* information obtained from this source, using the following or * ; +* comparable wording: * ; +* The chemical mechanistic information was taken from the Master * ; +* Chemical Mechanism, MCM v3.3.1 (ref), via website: * ; +* http:##mcm.york.ac.uk/. * ; +* The reference should be: (Jenkin et al., Atmos. Environ., 31, 81, * ; +* 1997; Saunders et al., Atmos. Chem. Phys., 3, 161, 2003), for * ; +* non aromatic schemes; (Jenkin et al., Atmos. Chem. Phys., 3, * ; +* 181, 2003; Bloss et al., Atmos. Chem. Phys., 5, 641, 2005), for * ; +* aromatic schemes; and (Jenkin et al., Atmos. Chem. Phys., 12, * ; +* 5275, 2012), for the beta-caryophyllene scheme. * ; +********************************************************************* ;} +#INLINE F90_GLOBAL + REAL(dp)::M, N2, O2, RO2, H2O + #ENDINLINE {above lines go into MODULE KPP_ROOT_Global} +#INCLUDE atoms +#DEFVAR +DUMMY = IGNORE ; +C7PAN3 = IGNORE ; +C4PAN6 = IGNORE ; +HCOCO = IGNORE ; +NC72O = IGNORE ; +HCC7CO = IGNORE ; +CH3NO3 = IGNORE ; +H1CO23CHO = IGNORE ; +C106NO3 = IGNORE ; +NC101O2 = IGNORE ; +CH3OH = IGNORE ; +BIACETO2 = IGNORE ; +CO235C6OOH = IGNORE ; +C109O = IGNORE ; +APINBOH = IGNORE ; +C722OOH = IGNORE ; +O3 = IGNORE ; +APINBOO = IGNORE ; +PAN = IGNORE ; +CH3COCH2O = IGNORE ; +H3C2C4CO3H = IGNORE ; +HCOCH2CO3 = IGNORE ; +C89PAN = IGNORE ; +C721CO3H = IGNORE ; +APINBCO = IGNORE ; +APINAO2 = IGNORE ; +C106O = IGNORE ; +C4CODIAL = IGNORE ; +HCOCO3H = IGNORE ; +C98O = IGNORE ; +C716OH = IGNORE ; +C721OOH = IGNORE ; +C235C6CO3H = IGNORE ; +NC101O = IGNORE ; +C96O = IGNORE ; +C614O = IGNORE ; +C813O2 = IGNORE ; +HSO3 = IGNORE ; +NC71O = IGNORE ; +HCOCH2O2 = IGNORE ; +APINCO = IGNORE ; +CO23C4CHO = IGNORE ; +PINALNO3 = IGNORE ; +CH3O = IGNORE ; +C614O2 = IGNORE ; +C108NO3 = IGNORE ; +C811O = IGNORE ; +HNO3 = IGNORE ; +C9PAN2 = IGNORE ; +APINOOB = IGNORE ; +APINOOA = IGNORE ; +C108OOH = IGNORE ; +C413COOOH = IGNORE ; +C716O = IGNORE ; +C44OOH = IGNORE ; +NAPINBOOH = IGNORE ; +HO12CO3C4 = IGNORE ; +APINBO2 = IGNORE ; +C614CO = IGNORE ; +C514NO3 = IGNORE ; +CHOC3COPAN = IGNORE ; +C621O = IGNORE ; +OH = IGNORE ; +BIACETOH = IGNORE ; +HONO = IGNORE ; +APINBNO3 = IGNORE ; +NC102OOH = IGNORE ; +C717O2 = IGNORE ; +C312COCO3H = IGNORE ; +C89O = IGNORE ; +GLYOX = IGNORE ; +C717OOH = IGNORE ; +APINENE = IGNORE ; +HYPERACET = IGNORE ; +CH3O2 = IGNORE ; +C810O2 = IGNORE ; +APINAOOH = IGNORE ; +HCHO = IGNORE ; +C721CO3 = IGNORE ; +C86OOH = IGNORE ; +C96NO3 = IGNORE ; +C920CO3H = IGNORE ; +HOPINONIC = IGNORE ; +BIACETOOH = IGNORE ; +PINALOOH = IGNORE ; +CO23C3CHO = IGNORE ; +APINANO3 = IGNORE ; +APINBOOH = IGNORE ; +C514OOH = IGNORE ; +C516O2 = IGNORE ; +C920O2 = IGNORE ; +HCOCO3 = IGNORE ; +H3C25C6O2 = IGNORE ; +C108O = IGNORE ; +C312COCO3 = IGNORE ; +HCOCH2CHO = IGNORE ; +HCOCH2CO2H = IGNORE ; +C109OOH = IGNORE ; +NO3 = IGNORE ; +N2O5 = IGNORE ; +H2O2 = IGNORE ; +C516OOH = IGNORE ; +C721CHO = IGNORE ; +C614NO3 = IGNORE ; +C920PAN = IGNORE ; +C811PAN = IGNORE ; +C89CO3H = IGNORE ; +C922O = IGNORE ; +C810OOH = IGNORE ; +PINIC = IGNORE ; +CO2H3CO3H = IGNORE ; +H1C23C4OOH = IGNORE ; +NAPINAO2 = IGNORE ; +HCOCO2H = IGNORE ; +C719OOH = IGNORE ; +NC61CO3 = IGNORE ; +HOCH2CO3 = IGNORE ; +CO235C5CHO = IGNORE ; +CHOC3COCO3 = IGNORE ; +NC6PAN1 = IGNORE ; +C10PAN2 = IGNORE ; +O = IGNORE ; +C810NO3 = IGNORE ; +H3C2C4CO3 = IGNORE ; +C719NO3 = IGNORE ; +C812O2 = IGNORE ; +HCOCH2CO3H = IGNORE ; +APINAO = IGNORE ; +BIACETO = IGNORE ; +C89OOH = IGNORE ; +PINALO = IGNORE ; +C89CO2 = IGNORE ; +C89CO3 = IGNORE ; +NC101OOH = IGNORE ; +C96CO3 = IGNORE ; +C922O2 = IGNORE ; +C44O2 = IGNORE ; +H2 = IGNORE ; +C921OOH = IGNORE ; +C98O2 = IGNORE ; +H1C23C4CHO = IGNORE ; +NC71CO = IGNORE ; +CO235C6CO3 = IGNORE ; +C108OH = IGNORE ; +CO2H3CO3 = IGNORE ; +C717NO3 = IGNORE ; +C107O = IGNORE ; +CH3OOH = IGNORE ; +HCOCH2O = IGNORE ; +C85CO3H = IGNORE ; +APINCNO3 = IGNORE ; +C97O = IGNORE ; +C106OOH = IGNORE ; +HOCH2CHO = IGNORE ; +PINAL = IGNORE ; +NC61CO3H = IGNORE ; +HMVKAO2 = IGNORE ; +C813OH = IGNORE ; +APINCOOH = IGNORE ; +C86O2 = IGNORE ; +C922OOH = IGNORE ; +CHOCOCH2O2 = IGNORE ; +C511O2 = IGNORE ; +C811OH = IGNORE ; +C614OH = IGNORE ; +C813OOH = IGNORE ; +O1D = IGNORE ; +H3C25C5CHO = IGNORE ; +C107OH = IGNORE ; +ALCOCH2OOH = IGNORE ; +HO2NO2 = IGNORE ; +C109O2 = IGNORE ; +C719O2 = IGNORE ; +C97OH = IGNORE ; +NC71O2 = IGNORE ; +HOCH2CO2H = IGNORE ; +NO = IGNORE ; +C89NO3 = IGNORE ; +NA = IGNORE ; +C921O2 = IGNORE ; +NAPINAO = IGNORE ; +C98NO3 = IGNORE ; +C614OOH = IGNORE ; +C98OOH = IGNORE ; +PHAN = IGNORE ; +C720O = IGNORE ; +CHOC3COO = IGNORE ; +C514OH = IGNORE ; +C813O = IGNORE ; +CO23C4CO3H = IGNORE ; +C720OH = IGNORE ; +CH3COCH3 = IGNORE ; +C811OOH = IGNORE ; +CH3CO2H = IGNORE ; +NC102O2 = IGNORE ; +C89CO2H = IGNORE ; +CO23C4CO3 = IGNORE ; +CO = IGNORE ; +C33CO = IGNORE ; +NC102O = IGNORE ; +C717O = IGNORE ; +CHOC3COO2 = IGNORE ; +NC72OOH = IGNORE ; +CO2H3CHO = IGNORE ; +C514O2 = IGNORE ; +C720O2 = IGNORE ; +H3C25C6OOH = IGNORE ; +NC72O2 = IGNORE ; +C621OOH = IGNORE ; +MGLYOX = IGNORE ; +C812OH = IGNORE ; +C97O2 = IGNORE ; +C109OH = IGNORE ; +C719OH = IGNORE ; +HMVKAO = IGNORE ; +NC101CO = IGNORE ; +C722O = IGNORE ; +NAPINAOOH = IGNORE ; +C516O = IGNORE ; +C107O2 = IGNORE ; +HOCH2CO3H = IGNORE ; +C96OOH = IGNORE ; +C722O2 = IGNORE ; +C717OH = IGNORE ; +C811O2 = IGNORE ; +C721O2 = IGNORE ; +PERPINONIC = IGNORE ; +CO13C4CHO = IGNORE ; +C812O = IGNORE ; +C312COPAN = IGNORE ; +CHOC3COOOH = IGNORE ; +C85O = IGNORE ; +SA = IGNORE ; +C5PAN9 = IGNORE ; +C811NO3 = IGNORE ; +H1C23C4O = IGNORE ; +C85O2 = IGNORE ; +APINBO = IGNORE ; +APINCOH = IGNORE ; +H3C2C4PAN = IGNORE ; +C810O = IGNORE ; +NORPINAL = IGNORE ; +PINONIC = IGNORE ; +CO235C6O = IGNORE ; +C921O = IGNORE ; +C106OH = IGNORE ; +NC71OOH = IGNORE ; +CO13C3CO2H = IGNORE ; +H3C2C4CO2H = IGNORE ; +PINALOH = IGNORE ; +H3C25C6PAN = IGNORE ; +CHOCOCH2O = IGNORE ; +H3C25C6O = IGNORE ; +HCOCH2OOH = IGNORE ; +C85CO3 = IGNORE ; +HMVKANO3 = IGNORE ; +C811CO3 = IGNORE ; +C89O2 = IGNORE ; +C621O2 = IGNORE ; +C85OOH = IGNORE ; +HMVKAOOH = IGNORE ; +C98OH = IGNORE ; +C108O2 = IGNORE ; +C716O2 = IGNORE ; +C811CO3H = IGNORE ; +HC23C4CO3H = IGNORE ; +C720OOH = IGNORE ; +C720NO3 = IGNORE ; +HO2 = IGNORE ; +NO2 = IGNORE ; +C109CO = IGNORE ; +C96OH = IGNORE ; +H3C25CCO2H = IGNORE ; +H3C25C6OH = IGNORE ; +H3C25C6CO3 = IGNORE ; +C96O2 = IGNORE ; +NAPINBO2 = IGNORE ; +C719O = IGNORE ; +H1C23C4CO3 = IGNORE ; +C107OOH = IGNORE ; +CO235C6CHO = IGNORE ; +C920O = IGNORE ; +C3PAN2 = IGNORE ; +C920OOH = IGNORE ; +C44O = IGNORE ; +C812OOH = IGNORE ; +ACETOL = IGNORE ; +SO3 = IGNORE ; +SO2 = IGNORE ; +C721PAN = IGNORE ; +CH3CO3 = IGNORE ; +C86O = IGNORE ; +C89OH = IGNORE ; +C813NO3 = IGNORE ; +C920CO3 = IGNORE ; +PINALO2 = IGNORE ; +C514O = IGNORE ; +CO235C6O2 = IGNORE ; +H3C25CCO3H = IGNORE ; +C511O = IGNORE ; +CH3O2NO2 = IGNORE ; +C716OOH = IGNORE ; +C106O2 = IGNORE ; +C97OOH = IGNORE ; +NAPINBO = IGNORE ; +H1C23C4PAN = IGNORE ; +C721O = IGNORE ; +H1C23C4O2 = IGNORE ; +C810OH = IGNORE ; +APINCO2 = IGNORE ; +CH3COCH2O2 = IGNORE ; +C511OOH = IGNORE ; +CH3CO3H = IGNORE ; +NORPINIC = IGNORE ; + + + +APo_RO2_O4 = IGNORE ; +APo_RO2_O6 = IGNORE ; +APo_RO2_O8 = IGNORE ; +APo_RO2_O10 = IGNORE ; +APo_RO2_O12 = IGNORE ; +APo_RO2_O14 = IGNORE ; +APo_RO2_O5 = IGNORE ; +APo_RO2_O7 = IGNORE ; +APo_RO2_O9 = IGNORE ; +APo_RO2_O11 = IGNORE ; +APo_RO2_O13 = IGNORE ; +APh_RO2_O4 = IGNORE ; +APh_RO2_O6 = IGNORE ; +APh_RO2_O8 = IGNORE ; +APh_RO2_O10 = IGNORE ; +APh_RO2_O5 = IGNORE ; +APh_RO2_O7 = IGNORE ; +APh_RO2_O9 = IGNORE ; +APo_O6_NO3 = IGNORE ; +APo_O8_NO3 = IGNORE ; +APo_O10_NO3 = IGNORE ; +APo_O12_NO3 = IGNORE ; +APo_O5_NO3 = IGNORE ; +APo_O7_NO3 = IGNORE ; +APo_O9_NO3 = IGNORE ; +APo_O11_NO3 = IGNORE ; +APh_O4_NO3 = IGNORE ; +APh_O6_NO3 = IGNORE ; +APh_O8_NO3 = IGNORE ; +APh_O5_NO3 = IGNORE ; +APh_O7_NO3 = IGNORE ; +APo_RO_O5 = IGNORE ; +APo_RO_O7 = IGNORE ; +APo_RO_O9 = IGNORE ; +APo_RO_O11 = IGNORE ; +APo_RO_O4 = IGNORE ; +APo_RO_O6 = IGNORE ; +APo_RO_O8 = IGNORE ; +APo_RO_O10 = IGNORE ; +APh_RO_O5 = IGNORE ; +APh_RO_O7 = IGNORE ; +APh_RO_O4 = IGNORE ; +APh_RO_O6 = IGNORE ; +APh_RO_O8 = IGNORE ; +APo_O6_O = IGNORE ; +APo_O8_O = IGNORE ; +APo_O10_O = IGNORE ; +APo_O12_O = IGNORE ; +APo_O5_O = IGNORE ; +APo_O7_O = IGNORE ; +APo_O9_O = IGNORE ; +APo_O11_O = IGNORE ; +APh_O4_O = IGNORE ; +APh_O6_O = IGNORE ; +APh_O8_O = IGNORE ; +APh_O5_O = IGNORE ; +APh_O7_O = IGNORE ; +APo_O2_OOH = IGNORE ; +APo_O4_OOH = IGNORE ; +APo_O6_OOH = IGNORE ; +APo_O8_OOH = IGNORE ; +APo_O10_OOH = IGNORE ; +APo_O12_OOH = IGNORE ; +APo_O3_OOH = IGNORE ; +APo_O5_OOH = IGNORE ; +APo_O7_OOH = IGNORE ; +APo_O9_OOH = IGNORE ; +APo_O11_OOH = IGNORE ; +APh_O4_OOH = IGNORE ; +APh_O6_OOH = IGNORE ; +APh_O8_OOH = IGNORE ; +APh_O3_OOH = IGNORE ; +APh_O5_OOH = IGNORE ; +APh_O7_OOH = IGNORE ; +APo_O1_2OH = IGNORE ; +APo_O3_2OH = IGNORE ; +APo_O5_2OH = IGNORE ; +APo_O7_2OH = IGNORE ; +APo_O9_2OH = IGNORE ; +APo_O11_2OH = IGNORE ; +APo_O2_2OH = IGNORE ; +APo_O4_2OH = IGNORE ; +APo_O6_2OH = IGNORE ; +APo_O8_2OH = IGNORE ; +APo_O10_2OH = IGNORE ; +APh_O3_2OH = IGNORE ; +APh_O5_2OH = IGNORE ; +APh_O7_2OH = IGNORE ; +APh_O2_2OH = IGNORE ; +APh_O4_2OH = IGNORE ; +APh_O6_2OH = IGNORE ; +APo_RO_O3 = IGNORE ; +APo_RO_O12 = IGNORE ; +APo_O2_O = IGNORE ; +APo_O4_O = IGNORE ; +APo_O3_O = IGNORE ; +APh_O3_O = IGNORE ; +APoO3_APoO3 = IGNORE ; +APoO3_APoO5 = IGNORE ; +APoO3_APoO7 = IGNORE ; +APoO3_APoO9 = IGNORE ; +APoO3_APoO11 = IGNORE ; +APoO3_APoO13 = IGNORE ; +APoO3_APoO4 = IGNORE ; +APoO3_APoO6 = IGNORE ; +APoO3_APoO8 = IGNORE ; +APoO3_APoO10 = IGNORE ; +APoO3_APoO12 = IGNORE ; +APoO3_APhO3 = IGNORE ; +APoO3_APhO5 = IGNORE ; +APoO3_APhO7 = IGNORE ; +APoO3_APhO9 = IGNORE ; +APoO3_APhO4 = IGNORE ; +APoO3_APhO6 = IGNORE ; +APoO3_APhO8 = IGNORE ; +APoO3_NC101 = IGNORE ; +APoO3_APA = IGNORE ; +APoO3_APB = IGNORE ; +APoO3_C920 = IGNORE ; +APoO3_APNA = IGNORE ; +APoO3_C89C = IGNORE ; +APoO3_C96C = IGNORE ; +APoO3_C922 = IGNORE ; +APoO3_C98 = IGNORE ; +APoO3_C109 = IGNORE ; +APoO3_C921 = IGNORE ; +APoO3_NC102 = IGNORE ; +APoO3_C97 = IGNORE ; +APoO3_C107 = IGNORE ; +APoO3_C85C = IGNORE ; +APoO3_C811C = IGNORE ; +APoO3_C108 = IGNORE ; +APoO3_C96 = IGNORE ; +APoO3_APNB = IGNORE ; +APoO3_PIN = IGNORE ; +APoO3_C106 = IGNORE ; +APoO3_APC = IGNORE ; +APoO5_APoO5 = IGNORE ; +APoO5_APoO7 = IGNORE ; +APoO5_APoO9 = IGNORE ; +APoO5_APoO11 = IGNORE ; +APoO5_APoO13 = IGNORE ; +APoO5_APoO4 = IGNORE ; +APoO5_APoO6 = IGNORE ; +APoO5_APoO8 = IGNORE ; +APoO5_APoO10 = IGNORE ; +APoO5_APoO12 = IGNORE ; +APoO5_APhO3 = IGNORE ; +APoO5_APhO5 = IGNORE ; +APoO5_APhO7 = IGNORE ; +APoO5_APhO9 = IGNORE ; +APoO5_APhO4 = IGNORE ; +APoO5_APhO6 = IGNORE ; +APoO5_APhO8 = IGNORE ; +APoO5_NC101 = IGNORE ; +APoO5_APA = IGNORE ; +APoO5_APB = IGNORE ; +APoO5_C920 = IGNORE ; +APoO5_APNA = IGNORE ; +APoO5_C89C = IGNORE ; +APoO5_C96C = IGNORE ; +APoO5_C922 = IGNORE ; +APoO5_C98 = IGNORE ; +APoO5_C109 = IGNORE ; +APoO5_C921 = IGNORE ; +APoO5_NC102 = IGNORE ; +APoO5_C97 = IGNORE ; +APoO5_C107 = IGNORE ; +APoO5_C85C = IGNORE ; +APoO5_C811C = IGNORE ; +APoO5_C108 = IGNORE ; +APoO5_C96 = IGNORE ; +APoO5_APNB = IGNORE ; +APoO5_PIN = IGNORE ; +APoO5_C106 = IGNORE ; +APoO5_APC = IGNORE ; +APoO7_APoO7 = IGNORE ; +APoO7_APoO9 = IGNORE ; +APoO7_APoO11 = IGNORE ; +APoO7_APoO13 = IGNORE ; +APoO7_APoO4 = IGNORE ; +APoO7_APoO6 = IGNORE ; +APoO7_APoO8 = IGNORE ; +APoO7_APoO10 = IGNORE ; +APoO7_APoO12 = IGNORE ; +APoO7_APhO3 = IGNORE ; +APoO7_APhO5 = IGNORE ; +APoO7_APhO7 = IGNORE ; +APoO7_APhO9 = IGNORE ; +APoO7_APhO4 = IGNORE ; +APoO7_APhO6 = IGNORE ; +APoO7_APhO8 = IGNORE ; +APoO7_NC101 = IGNORE ; +APoO7_APA = IGNORE ; +APoO7_APB = IGNORE ; +APoO7_C920 = IGNORE ; +APoO7_APNA = IGNORE ; +APoO7_C89C = IGNORE ; +APoO7_C96C = IGNORE ; +APoO7_C922 = IGNORE ; +APoO7_C98 = IGNORE ; +APoO7_C109 = IGNORE ; +APoO7_C921 = IGNORE ; +APoO7_NC102 = IGNORE ; +APoO7_C97 = IGNORE ; +APoO7_C107 = IGNORE ; +APoO7_C85C = IGNORE ; +APoO7_C811C = IGNORE ; +APoO7_C108 = IGNORE ; +APoO7_C96 = IGNORE ; +APoO7_APNB = IGNORE ; +APoO7_PIN = IGNORE ; +APoO7_C106 = IGNORE ; +APoO7_APC = IGNORE ; +APoO9_APoO9 = IGNORE ; +APoO9_APoO11 = IGNORE ; +APoO9_APoO13 = IGNORE ; +APoO9_APoO4 = IGNORE ; +APoO9_APoO6 = IGNORE ; +APoO9_APoO8 = IGNORE ; +APoO9_APoO10 = IGNORE ; +APoO9_APoO12 = IGNORE ; +APoO9_APhO3 = IGNORE ; +APoO9_APhO5 = IGNORE ; +APoO9_APhO7 = IGNORE ; +APoO9_APhO9 = IGNORE ; +APoO9_APhO4 = IGNORE ; +APoO9_APhO6 = IGNORE ; +APoO9_APhO8 = IGNORE ; +APoO9_NC101 = IGNORE ; +APoO9_APA = IGNORE ; +APoO9_APB = IGNORE ; +APoO9_C920 = IGNORE ; +APoO9_APNA = IGNORE ; +APoO9_C89C = IGNORE ; +APoO9_C96C = IGNORE ; +APoO9_C922 = IGNORE ; +APoO9_C98 = IGNORE ; +APoO9_C109 = IGNORE ; +APoO9_C921 = IGNORE ; +APoO9_NC102 = IGNORE ; +APoO9_C97 = IGNORE ; +APoO9_C107 = IGNORE ; +APoO9_C85C = IGNORE ; +APoO9_C811C = IGNORE ; +APoO9_C108 = IGNORE ; +APoO9_C96 = IGNORE ; +APoO9_APNB = IGNORE ; +APoO9_PIN = IGNORE ; +APoO9_C106 = IGNORE ; +APoO9_APC = IGNORE ; +APoO11_APoO11 = IGNORE ; +APoO11_APoO13 = IGNORE ; +APoO11_APoO4 = IGNORE ; +APoO11_APoO6 = IGNORE ; +APoO11_APoO8 = IGNORE ; +APoO11_APoO10 = IGNORE ; +APoO11_APoO12 = IGNORE ; +APoO11_APhO3 = IGNORE ; +APoO11_APhO5 = IGNORE ; +APoO11_APhO7 = IGNORE ; +APoO11_APhO9 = IGNORE ; +APoO11_APhO4 = IGNORE ; +APoO11_APhO6 = IGNORE ; +APoO11_APhO8 = IGNORE ; +APoO11_NC101 = IGNORE ; +APoO11_APA = IGNORE ; +APoO11_APB = IGNORE ; +APoO11_C920 = IGNORE ; +APoO11_APNA = IGNORE ; +APoO11_C89C = IGNORE ; +APoO11_C96C = IGNORE ; +APoO11_C922 = IGNORE ; +APoO11_C98 = IGNORE ; +APoO11_C109 = IGNORE ; +APoO11_C921 = IGNORE ; +APoO11_NC102 = IGNORE ; +APoO11_C97 = IGNORE ; +APoO11_C107 = IGNORE ; +APoO11_C85C = IGNORE ; +APoO11_C811C = IGNORE ; +APoO11_C108 = IGNORE ; +APoO11_C96 = IGNORE ; +APoO11_APNB = IGNORE ; +APoO11_PIN = IGNORE ; +APoO11_C106 = IGNORE ; +APoO11_APC = IGNORE ; +APoO13_APoO13 = IGNORE ; +APoO13_APoO4 = IGNORE ; +APoO13_APoO6 = IGNORE ; +APoO13_APoO8 = IGNORE ; +APoO13_APoO10 = IGNORE ; +APoO13_APoO12 = IGNORE ; +APoO13_APhO3 = IGNORE ; +APoO13_APhO5 = IGNORE ; +APoO13_APhO7 = IGNORE ; +APoO13_APhO9 = IGNORE ; +APoO13_APhO4 = IGNORE ; +APoO13_APhO6 = IGNORE ; +APoO13_APhO8 = IGNORE ; +APoO13_NC101 = IGNORE ; +APoO13_APA = IGNORE ; +APoO13_APB = IGNORE ; +APoO13_C920 = IGNORE ; +APoO13_APNA = IGNORE ; +APoO13_C89C = IGNORE ; +APoO13_C96C = IGNORE ; +APoO13_C922 = IGNORE ; +APoO13_C98 = IGNORE ; +APoO13_C109 = IGNORE ; +APoO13_C921 = IGNORE ; +APoO13_NC102 = IGNORE ; +APoO13_C97 = IGNORE ; +APoO13_C107 = IGNORE ; +APoO13_C85C = IGNORE ; +APoO13_C811C = IGNORE ; +APoO13_C108 = IGNORE ; +APoO13_C96 = IGNORE ; +APoO13_APNB = IGNORE ; +APoO13_PIN = IGNORE ; +APoO13_C106 = IGNORE ; +APoO13_APC = IGNORE ; +APoO4_APoO4 = IGNORE ; +APoO4_APoO6 = IGNORE ; +APoO4_APoO8 = IGNORE ; +APoO4_APoO10 = IGNORE ; +APoO4_APoO12 = IGNORE ; +APoO4_APhO3 = IGNORE ; +APoO4_APhO5 = IGNORE ; +APoO4_APhO7 = IGNORE ; +APoO4_APhO9 = IGNORE ; +APoO4_APhO4 = IGNORE ; +APoO4_APhO6 = IGNORE ; +APoO4_APhO8 = IGNORE ; +APoO4_NC101 = IGNORE ; +APoO4_APA = IGNORE ; +APoO4_APB = IGNORE ; +APoO4_C920 = IGNORE ; +APoO4_APNA = IGNORE ; +APoO4_C89C = IGNORE ; +APoO4_C96C = IGNORE ; +APoO4_C922 = IGNORE ; +APoO4_C98 = IGNORE ; +APoO4_C109 = IGNORE ; +APoO4_C921 = IGNORE ; +APoO4_NC102 = IGNORE ; +APoO4_C97 = IGNORE ; +APoO4_C107 = IGNORE ; +APoO4_C85C = IGNORE ; +APoO4_C811C = IGNORE ; +APoO4_C108 = IGNORE ; +APoO4_C96 = IGNORE ; +APoO4_APNB = IGNORE ; +APoO4_PIN = IGNORE ; +APoO4_C106 = IGNORE ; +APoO4_APC = IGNORE ; +APoO6_APoO6 = IGNORE ; +APoO6_APoO8 = IGNORE ; +APoO6_APoO10 = IGNORE ; +APoO6_APoO12 = IGNORE ; +APoO6_APhO3 = IGNORE ; +APoO6_APhO5 = IGNORE ; +APoO6_APhO7 = IGNORE ; +APoO6_APhO9 = IGNORE ; +APoO6_APhO4 = IGNORE ; +APoO6_APhO6 = IGNORE ; +APoO6_APhO8 = IGNORE ; +APoO6_NC101 = IGNORE ; +APoO6_APA = IGNORE ; +APoO6_APB = IGNORE ; +APoO6_C920 = IGNORE ; +APoO6_APNA = IGNORE ; +APoO6_C89C = IGNORE ; +APoO6_C96C = IGNORE ; +APoO6_C922 = IGNORE ; +APoO6_C98 = IGNORE ; +APoO6_C109 = IGNORE ; +APoO6_C921 = IGNORE ; +APoO6_NC102 = IGNORE ; +APoO6_C97 = IGNORE ; +APoO6_C107 = IGNORE ; +APoO6_C85C = IGNORE ; +APoO6_C811C = IGNORE ; +APoO6_C108 = IGNORE ; +APoO6_C96 = IGNORE ; +APoO6_APNB = IGNORE ; +APoO6_PIN = IGNORE ; +APoO6_C106 = IGNORE ; +APoO6_APC = IGNORE ; +APoO8_APoO8 = IGNORE ; +APoO8_APoO10 = IGNORE ; +APoO8_APoO12 = IGNORE ; +APoO8_APhO3 = IGNORE ; +APoO8_APhO5 = IGNORE ; +APoO8_APhO7 = IGNORE ; +APoO8_APhO9 = IGNORE ; +APoO8_APhO4 = IGNORE ; +APoO8_APhO6 = IGNORE ; +APoO8_APhO8 = IGNORE ; +APoO8_NC101 = IGNORE ; +APoO8_APA = IGNORE ; +APoO8_APB = IGNORE ; +APoO8_C920 = IGNORE ; +APoO8_APNA = IGNORE ; +APoO8_C89C = IGNORE ; +APoO8_C96C = IGNORE ; +APoO8_C922 = IGNORE ; +APoO8_C98 = IGNORE ; +APoO8_C109 = IGNORE ; +APoO8_C921 = IGNORE ; +APoO8_NC102 = IGNORE ; +APoO8_C97 = IGNORE ; +APoO8_C107 = IGNORE ; +APoO8_C85C = IGNORE ; +APoO8_C811C = IGNORE ; +APoO8_C108 = IGNORE ; +APoO8_C96 = IGNORE ; +APoO8_APNB = IGNORE ; +APoO8_PIN = IGNORE ; +APoO8_C106 = IGNORE ; +APoO8_APC = IGNORE ; +APoO10_APoO10 = IGNORE ; +APoO10_APoO12 = IGNORE ; +APoO10_APhO3 = IGNORE ; +APoO10_APhO5 = IGNORE ; +APoO10_APhO7 = IGNORE ; +APoO10_APhO9 = IGNORE ; +APoO10_APhO4 = IGNORE ; +APoO10_APhO6 = IGNORE ; +APoO10_APhO8 = IGNORE ; +APoO10_NC101 = IGNORE ; +APoO10_APA = IGNORE ; +APoO10_APB = IGNORE ; +APoO10_C920 = IGNORE ; +APoO10_APNA = IGNORE ; +APoO10_C89C = IGNORE ; +APoO10_C96C = IGNORE ; +APoO10_C922 = IGNORE ; +APoO10_C98 = IGNORE ; +APoO10_C109 = IGNORE ; +APoO10_C921 = IGNORE ; +APoO10_NC102 = IGNORE ; +APoO10_C97 = IGNORE ; +APoO10_C107 = IGNORE ; +APoO10_C85C = IGNORE ; +APoO10_C811C = IGNORE ; +APoO10_C108 = IGNORE ; +APoO10_C96 = IGNORE ; +APoO10_APNB = IGNORE ; +APoO10_PIN = IGNORE ; +APoO10_C106 = IGNORE ; +APoO10_APC = IGNORE ; +APoO12_APoO12 = IGNORE ; +APoO12_APhO3 = IGNORE ; +APoO12_APhO5 = IGNORE ; +APoO12_APhO7 = IGNORE ; +APoO12_APhO9 = IGNORE ; +APoO12_APhO4 = IGNORE ; +APoO12_APhO6 = IGNORE ; +APoO12_APhO8 = IGNORE ; +APoO12_NC101 = IGNORE ; +APoO12_APA = IGNORE ; +APoO12_APB = IGNORE ; +APoO12_C920 = IGNORE ; +APoO12_APNA = IGNORE ; +APoO12_C89C = IGNORE ; +APoO12_C96C = IGNORE ; +APoO12_C922 = IGNORE ; +APoO12_C98 = IGNORE ; +APoO12_C109 = IGNORE ; +APoO12_C921 = IGNORE ; +APoO12_NC102 = IGNORE ; +APoO12_C97 = IGNORE ; +APoO12_C107 = IGNORE ; +APoO12_C85C = IGNORE ; +APoO12_C811C = IGNORE ; +APoO12_C108 = IGNORE ; +APoO12_C96 = IGNORE ; +APoO12_APNB = IGNORE ; +APoO12_PIN = IGNORE ; +APoO12_C106 = IGNORE ; +APoO12_APC = IGNORE ; +APhO3_APhO3 = IGNORE ; +APhO3_APhO5 = IGNORE ; +APhO3_APhO7 = IGNORE ; +APhO3_APhO9 = IGNORE ; +APhO3_APhO4 = IGNORE ; +APhO3_APhO6 = IGNORE ; +APhO3_APhO8 = IGNORE ; +APhO3_NC101 = IGNORE ; +APhO3_APA = IGNORE ; +APhO3_APB = IGNORE ; +APhO3_C920 = IGNORE ; +APhO3_APNA = IGNORE ; +APhO3_C89C = IGNORE ; +APhO3_C96C = IGNORE ; +APhO3_C922 = IGNORE ; +APhO3_C98 = IGNORE ; +APhO3_C109 = IGNORE ; +APhO3_C921 = IGNORE ; +APhO3_NC102 = IGNORE ; +APhO3_C97 = IGNORE ; +APhO3_C107 = IGNORE ; +APhO3_C85C = IGNORE ; +APhO3_C811C = IGNORE ; +APhO3_C108 = IGNORE ; +APhO3_C96 = IGNORE ; +APhO3_APNB = IGNORE ; +APhO3_PIN = IGNORE ; +APhO3_C106 = IGNORE ; +APhO3_APC = IGNORE ; +APhO5_APhO5 = IGNORE ; +APhO5_APhO7 = IGNORE ; +APhO5_APhO9 = IGNORE ; +APhO5_APhO4 = IGNORE ; +APhO5_APhO6 = IGNORE ; +APhO5_APhO8 = IGNORE ; +APhO5_NC101 = IGNORE ; +APhO5_APA = IGNORE ; +APhO5_APB = IGNORE ; +APhO5_C920 = IGNORE ; +APhO5_APNA = IGNORE ; +APhO5_C89C = IGNORE ; +APhO5_C96C = IGNORE ; +APhO5_C922 = IGNORE ; +APhO5_C98 = IGNORE ; +APhO5_C109 = IGNORE ; +APhO5_C921 = IGNORE ; +APhO5_NC102 = IGNORE ; +APhO5_C97 = IGNORE ; +APhO5_C107 = IGNORE ; +APhO5_C85C = IGNORE ; +APhO5_C811C = IGNORE ; +APhO5_C108 = IGNORE ; +APhO5_C96 = IGNORE ; +APhO5_APNB = IGNORE ; +APhO5_PIN = IGNORE ; +APhO5_C106 = IGNORE ; +APhO5_APC = IGNORE ; +APhO7_APhO7 = IGNORE ; +APhO7_APhO9 = IGNORE ; +APhO7_APhO4 = IGNORE ; +APhO7_APhO6 = IGNORE ; +APhO7_APhO8 = IGNORE ; +APhO7_NC101 = IGNORE ; +APhO7_APA = IGNORE ; +APhO7_APB = IGNORE ; +APhO7_C920 = IGNORE ; +APhO7_APNA = IGNORE ; +APhO7_C89C = IGNORE ; +APhO7_C96C = IGNORE ; +APhO7_C922 = IGNORE ; +APhO7_C98 = IGNORE ; +APhO7_C109 = IGNORE ; +APhO7_C921 = IGNORE ; +APhO7_NC102 = IGNORE ; +APhO7_C97 = IGNORE ; +APhO7_C107 = IGNORE ; +APhO7_C85C = IGNORE ; +APhO7_C811C = IGNORE ; +APhO7_C108 = IGNORE ; +APhO7_C96 = IGNORE ; +APhO7_APNB = IGNORE ; +APhO7_PIN = IGNORE ; +APhO7_C106 = IGNORE ; +APhO7_APC = IGNORE ; +APhO9_APhO9 = IGNORE ; +APhO9_APhO4 = IGNORE ; +APhO9_APhO6 = IGNORE ; +APhO9_APhO8 = IGNORE ; +APhO9_NC101 = IGNORE ; +APhO9_APA = IGNORE ; +APhO9_APB = IGNORE ; +APhO9_C920 = IGNORE ; +APhO9_APNA = IGNORE ; +APhO9_C89C = IGNORE ; +APhO9_C96C = IGNORE ; +APhO9_C922 = IGNORE ; +APhO9_C98 = IGNORE ; +APhO9_C109 = IGNORE ; +APhO9_C921 = IGNORE ; +APhO9_NC102 = IGNORE ; +APhO9_C97 = IGNORE ; +APhO9_C107 = IGNORE ; +APhO9_C85C = IGNORE ; +APhO9_C811C = IGNORE ; +APhO9_C108 = IGNORE ; +APhO9_C96 = IGNORE ; +APhO9_APNB = IGNORE ; +APhO9_PIN = IGNORE ; +APhO9_C106 = IGNORE ; +APhO9_APC = IGNORE ; +APhO4_APhO4 = IGNORE ; +APhO4_APhO6 = IGNORE ; +APhO4_APhO8 = IGNORE ; +APhO4_NC101 = IGNORE ; +APhO4_APA = IGNORE ; +APhO4_APB = IGNORE ; +APhO4_C920 = IGNORE ; +APhO4_APNA = IGNORE ; +APhO4_C89C = IGNORE ; +APhO4_C96C = IGNORE ; +APhO4_C922 = IGNORE ; +APhO4_C98 = IGNORE ; +APhO4_C109 = IGNORE ; +APhO4_C921 = IGNORE ; +APhO4_NC102 = IGNORE ; +APhO4_C97 = IGNORE ; +APhO4_C107 = IGNORE ; +APhO4_C85C = IGNORE ; +APhO4_C811C = IGNORE ; +APhO4_C108 = IGNORE ; +APhO4_C96 = IGNORE ; +APhO4_APNB = IGNORE ; +APhO4_PIN = IGNORE ; +APhO4_C106 = IGNORE ; +APhO4_APC = IGNORE ; +APhO6_APhO6 = IGNORE ; +APhO6_APhO8 = IGNORE ; +APhO6_NC101 = IGNORE ; +APhO6_APA = IGNORE ; +APhO6_APB = IGNORE ; +APhO6_C920 = IGNORE ; +APhO6_APNA = IGNORE ; +APhO6_C89C = IGNORE ; +APhO6_C96C = IGNORE ; +APhO6_C922 = IGNORE ; +APhO6_C98 = IGNORE ; +APhO6_C109 = IGNORE ; +APhO6_C921 = IGNORE ; +APhO6_NC102 = IGNORE ; +APhO6_C97 = IGNORE ; +APhO6_C107 = IGNORE ; +APhO6_C85C = IGNORE ; +APhO6_C811C = IGNORE ; +APhO6_C108 = IGNORE ; +APhO6_C96 = IGNORE ; +APhO6_APNB = IGNORE ; +APhO6_PIN = IGNORE ; +APhO6_C106 = IGNORE ; +APhO6_APC = IGNORE ; +APhO8_APhO8 = IGNORE ; +APhO8_NC101 = IGNORE ; +APhO8_APA = IGNORE ; +APhO8_APB = IGNORE ; +APhO8_C920 = IGNORE ; +APhO8_APNA = IGNORE ; +APhO8_C89C = IGNORE ; +APhO8_C96C = IGNORE ; +APhO8_C922 = IGNORE ; +APhO8_C98 = IGNORE ; +APhO8_C109 = IGNORE ; +APhO8_C921 = IGNORE ; +APhO8_NC102 = IGNORE ; +APhO8_C97 = IGNORE ; +APhO8_C107 = IGNORE ; +APhO8_C85C = IGNORE ; +APhO8_C811C = IGNORE ; +APhO8_C108 = IGNORE ; +APhO8_C96 = IGNORE ; +APhO8_APNB = IGNORE ; +APhO8_PIN = IGNORE ; +APhO8_C106 = IGNORE ; +APhO8_APC = IGNORE ; +NC101_NC101 = IGNORE ; +NC101_APA = IGNORE ; +NC101_APB = IGNORE ; +NC101_C920 = IGNORE ; +NC101_APNA = IGNORE ; +NC101_C89C = IGNORE ; +NC101_C96C = IGNORE ; +NC101_C922 = IGNORE ; +NC101_C98 = IGNORE ; +NC101_C109 = IGNORE ; +NC101_C921 = IGNORE ; +NC101_NC102 = IGNORE ; +NC101_C97 = IGNORE ; +NC101_C107 = IGNORE ; +NC101_C85C = IGNORE ; +NC101_C811C = IGNORE ; +NC101_C108 = IGNORE ; +NC101_C96 = IGNORE ; +NC101_APNB = IGNORE ; +NC101_PIN = IGNORE ; +NC101_C106 = IGNORE ; +NC101_APC = IGNORE ; +APA_APA = IGNORE ; +APA_APB = IGNORE ; +APA_C920 = IGNORE ; +APA_APNA = IGNORE ; +APA_C89C = IGNORE ; +APA_C96C = IGNORE ; +APA_C922 = IGNORE ; +APA_C98 = IGNORE ; +APA_C109 = IGNORE ; +APA_C921 = IGNORE ; +APA_NC102 = IGNORE ; +APA_C97 = IGNORE ; +APA_C107 = IGNORE ; +APA_C85C = IGNORE ; +APA_C811C = IGNORE ; +APA_C108 = IGNORE ; +APA_C96 = IGNORE ; +APA_APNB = IGNORE ; +APA_PIN = IGNORE ; +APA_C106 = IGNORE ; +APA_APC = IGNORE ; +APB_APB = IGNORE ; +APB_C920 = IGNORE ; +APB_APNA = IGNORE ; +APB_C89C = IGNORE ; +APB_C96C = IGNORE ; +APB_C922 = IGNORE ; +APB_C98 = IGNORE ; +APB_C109 = IGNORE ; +APB_C921 = IGNORE ; +APB_NC102 = IGNORE ; +APB_C97 = IGNORE ; +APB_C107 = IGNORE ; +APB_C85C = IGNORE ; +APB_C811C = IGNORE ; +APB_C108 = IGNORE ; +APB_C96 = IGNORE ; +APB_APNB = IGNORE ; +APB_PIN = IGNORE ; +APB_C106 = IGNORE ; +APB_APC = IGNORE ; +C920_C920 = IGNORE ; +C920_APNA = IGNORE ; +C920_C89C = IGNORE ; +C920_C96C = IGNORE ; +C920_C922 = IGNORE ; +C920_C98 = IGNORE ; +C920_C109 = IGNORE ; +C920_C921 = IGNORE ; +C920_NC102 = IGNORE ; +C920_C97 = IGNORE ; +C920_C107 = IGNORE ; +C920_C85C = IGNORE ; +C920_C811C = IGNORE ; +C920_C108 = IGNORE ; +C920_C96 = IGNORE ; +C920_APNB = IGNORE ; +C920_PIN = IGNORE ; +C920_C106 = IGNORE ; +C920_APC = IGNORE ; +APNA_APNA = IGNORE ; +APNA_C89C = IGNORE ; +APNA_C96C = IGNORE ; +APNA_C922 = IGNORE ; +APNA_C98 = IGNORE ; +APNA_C109 = IGNORE ; +APNA_C921 = IGNORE ; +APNA_NC102 = IGNORE ; +APNA_C97 = IGNORE ; +APNA_C107 = IGNORE ; +APNA_C85C = IGNORE ; +APNA_C811C = IGNORE ; +APNA_C108 = IGNORE ; +APNA_C96 = IGNORE ; +APNA_APNB = IGNORE ; +APNA_C920 = IGNORE ; +APNA_PIN = IGNORE ; +APNA_C106 = IGNORE ; +APNA_APC = IGNORE ; +C89C_C89C = IGNORE ; +C89C_C96C = IGNORE ; +C89C_C922 = IGNORE ; +C89C_C98 = IGNORE ; +C89C_C109 = IGNORE ; +C89C_C921 = IGNORE ; +C89C_NC102 = IGNORE ; +C89C_C97 = IGNORE ; +C89C_C107 = IGNORE ; +C89C_C85C = IGNORE ; +C89C_C811C = IGNORE ; +C89C_C108 = IGNORE ; +C89C_C96 = IGNORE ; +C89C_APNB = IGNORE ; +C89C_C920 = IGNORE ; +C89C_PIN = IGNORE ; +C89C_C106 = IGNORE ; +C89C_APC = IGNORE ; +C96C_C96C = IGNORE ; +C96C_C922 = IGNORE ; +C96C_C98 = IGNORE ; +C96C_C109 = IGNORE ; +C96C_C921 = IGNORE ; +C96C_NC102 = IGNORE ; +C96C_C97 = IGNORE ; +C96C_C107 = IGNORE ; +C96C_C85C = IGNORE ; +C96C_C811C = IGNORE ; +C96C_C108 = IGNORE ; +C96C_C96 = IGNORE ; +C96C_APNB = IGNORE ; +C96C_C920 = IGNORE ; +C96C_PIN = IGNORE ; +C96C_C106 = IGNORE ; +C96C_APC = IGNORE ; +C922_C922 = IGNORE ; +C922_C98 = IGNORE ; +C922_C109 = IGNORE ; +C922_C921 = IGNORE ; +C922_NC102 = IGNORE ; +C922_C97 = IGNORE ; +C922_C107 = IGNORE ; +C922_C85C = IGNORE ; +C922_C811C = IGNORE ; +C922_C108 = IGNORE ; +C922_C96 = IGNORE ; +C922_APNB = IGNORE ; +C922_C920 = IGNORE ; +C922_PIN = IGNORE ; +C922_C106 = IGNORE ; +C922_APC = IGNORE ; +C98_C98 = IGNORE ; +C98_C109 = IGNORE ; +C98_C921 = IGNORE ; +C98_NC102 = IGNORE ; +C98_C97 = IGNORE ; +C98_C107 = IGNORE ; +C98_C85C = IGNORE ; +C98_C811C = IGNORE ; +C98_C108 = IGNORE ; +C98_C96 = IGNORE ; +C98_APNB = IGNORE ; +C98_C920 = IGNORE ; +C98_PIN = IGNORE ; +C98_C106 = IGNORE ; +C98_APC = IGNORE ; +C109_C109 = IGNORE ; +C109_C921 = IGNORE ; +C109_NC102 = IGNORE ; +C109_C97 = IGNORE ; +C109_C107 = IGNORE ; +C109_C85C = IGNORE ; +C109_C811C = IGNORE ; +C109_C108 = IGNORE ; +C109_C96 = IGNORE ; +C109_APNB = IGNORE ; +C109_C920 = IGNORE ; +C109_PIN = IGNORE ; +C109_C106 = IGNORE ; +C109_APC = IGNORE ; +C921_C921 = IGNORE ; +C921_NC102 = IGNORE ; +C921_C97 = IGNORE ; +C921_C107 = IGNORE ; +C921_C85C = IGNORE ; +C921_C811C = IGNORE ; +C921_C108 = IGNORE ; +C921_C96 = IGNORE ; +C921_APNB = IGNORE ; +C921_C920 = IGNORE ; +C921_PIN = IGNORE ; +C921_C106 = IGNORE ; +C921_APC = IGNORE ; +NC102_NC102 = IGNORE ; +NC102_C97 = IGNORE ; +NC102_C107 = IGNORE ; +NC102_C85C = IGNORE ; +NC102_C811C = IGNORE ; +NC102_C108 = IGNORE ; +NC102_C96 = IGNORE ; +NC102_APNB = IGNORE ; +NC102_C920 = IGNORE ; +NC102_PIN = IGNORE ; +NC102_C106 = IGNORE ; +NC102_APC = IGNORE ; +C97_C97 = IGNORE ; +C97_C107 = IGNORE ; +C97_C85C = IGNORE ; +C97_C811C = IGNORE ; +C97_C108 = IGNORE ; +C97_C96 = IGNORE ; +C97_APNB = IGNORE ; +C97_C920 = IGNORE ; +C97_PIN = IGNORE ; +C97_C106 = IGNORE ; +C97_APC = IGNORE ; +C107_C107 = IGNORE ; +C107_C85C = IGNORE ; +C107_C811C = IGNORE ; +C107_C108 = IGNORE ; +C107_C96 = IGNORE ; +C107_APNB = IGNORE ; +C107_C920 = IGNORE ; +C107_PIN = IGNORE ; +C107_C106 = IGNORE ; +C107_APC = IGNORE ; +C85C_C85C = IGNORE ; +C85C_C811C = IGNORE ; +C85C_C108 = IGNORE ; +C85C_C96 = IGNORE ; +C85C_APNB = IGNORE ; +C85C_C920 = IGNORE ; +C85C_PIN = IGNORE ; +C85C_C106 = IGNORE ; +C85C_APC = IGNORE ; +C811C_C811C = IGNORE ; +C811C_C108 = IGNORE ; +C811C_C96 = IGNORE ; +C811C_APNB = IGNORE ; +C811C_C920 = IGNORE ; +C811C_PIN = IGNORE ; +C811C_C106 = IGNORE ; +C811C_APC = IGNORE ; +C108_C108 = IGNORE ; +C108_C96 = IGNORE ; +C108_APNB = IGNORE ; +C108_C920 = IGNORE ; +C108_PIN = IGNORE ; +C108_C106 = IGNORE ; +C108_APC = IGNORE ; +C96_C96 = IGNORE ; +C96_APNB = IGNORE ; +C96_C920 = IGNORE ; +C96_PIN = IGNORE ; +C96_C106 = IGNORE ; +C96_APC = IGNORE ; +APNB_APNB = IGNORE ; +APNB_C920 = IGNORE ; +APNB_PIN = IGNORE ; +APNB_C106 = IGNORE ; +APNB_APC = IGNORE ; +PIN_PIN = IGNORE ; +PIN_C106 = IGNORE ; +PIN_APC = IGNORE ; +C106_C106 = IGNORE ; +C106_APC = IGNORE ; +APC_APC = IGNORE ; + + + +{ Peroxy radicals. } +{ WARNING: The following species do not have SMILES strings in the database. + If any of these are peroxy radicals the RO2 sum will be wrong. + } +#INLINE F90_RCONST + USE constants + !end of USE statements + ! + ! start of executable statements + RO2 = & + C(ind_NAPINAO2) + C(ind_NAPINBO2) + C(ind_APINAO2) + C(ind_APINBO2) + & + C(ind_APINCO2) + C(ind_C107O2) + C(ind_C109O2) + C(ind_C96O2) + & + C(ind_NC101O2) + C(ind_C96CO3) + C(ind_C720O2) + C(ind_PINALO2) + & + C(ind_C108O2) + C(ind_C89CO3) + C(ind_C920CO3) + C(ind_C920O2) + & + C(ind_C97O2) + C(ind_C85CO3) + C(ind_C85O2) + C(ind_CH3COCH2O2) + & + C(ind_CH3CO3) + C(ind_CH3O2) + C(ind_C719O2) + C(ind_NC102O2) + & + C(ind_C106O2) + C(ind_C717O2) + C(ind_C811CO3) + C(ind_C89O2) + & + C(ind_C921O2) + C(ind_C98O2) + C(ind_C86O2) + C(ind_CO235C6CO3) + & + C(ind_CHOC3COCO3) + C(ind_NC71O2) + C(ind_C811O2) + C(ind_CHOC3COO2) + & + C(ind_H3C25C6CO3) + C(ind_H3C25C6O2) + C(ind_CO235C6O2) + & + C(ind_C716O2) + C(ind_C810O2) + C(ind_C922O2) + C(ind_C614O2) + & + C(ind_C511O2) + C(ind_C812O2) + C(ind_C721CO3) + C(ind_C721O2) + & + C(ind_HCOCH2CO3) + C(ind_BIACETO2) + C(ind_HOCH2CO3) + & + C(ind_H3C2C4CO3) + C(ind_HMVKAO2) + C(ind_CO23C4CO3) + & + C(ind_C312COCO3) + C(ind_CHOCOCH2O2) + C(ind_NC72O2) + C(ind_C514O2) + & + C(ind_HCOCH2O2) + C(ind_C621O2) + C(ind_C813O2) + C(ind_C722O2) + & + C(ind_CO2H3CO3) + C(ind_NC61CO3) + C(ind_HCOCO3) + C(ind_C516O2) + & + C(ind_C44O2) + C(ind_H1C23C4CO3) + C(ind_H1C23C4O2 ) + & + C(ind_APo_RO2_O4) + C(ind_APo_RO2_O6) + C(ind_APo_RO2_O8) + C(ind_APo_RO2_O10) + & + C(ind_APo_RO2_O12) + C(ind_APo_RO2_O14) + C(ind_APo_RO2_O5) + C(ind_APo_RO2_O7) + & + C(ind_APo_RO2_O9) + C(ind_APo_RO2_O11) + C(ind_APo_RO2_O13) + C(ind_APh_RO2_O4) + & + C(ind_APh_RO2_O6) + C(ind_APh_RO2_O8) + C(ind_APh_RO2_O10) + C(ind_APh_RO2_O5) + & + C(ind_APh_RO2_O7) + C(ind_APh_RO2_O9) + C(ind_NC101O2) + C(ind_APINAO2) + & + C(ind_APINBO2) + C(ind_C920O2) + C(ind_NAPINAO2) + C(ind_C89CO3) + & + C(ind_C96CO3) + C(ind_C922O2) + C(ind_C98O2) + C(ind_C109O2) + & + C(ind_C921O2) + C(ind_NC102O2) + C(ind_C97O2) + C(ind_C107O2) + & + C(ind_C85CO3) + C(ind_C811CO3) + C(ind_C108O2) + C(ind_C96O2) + & + C(ind_NAPINBO2) + C(ind_C920CO3) + C(ind_PINALO2) + C(ind_C106O2) + & + C(ind_APINCO2) + KRO2NO = 2.7D-12*EXP(360/TEMP) +KRO2HO2 = 2.91D-13*EXP(1300/TEMP) +KAPHO2 = 5.2D-13*EXP(980/TEMP) +KAPNO = 7.5D-12*EXP(290/TEMP) +KRO2NO3 = 2.3D-12 +KNO3AL = 1.44D-12*EXP(-1862/TEMP) +KDEC = 1.00D+06 +KROPRIM = 2.50D-14*EXP(-300/TEMP) +KROSEC = 2.50D-14*EXP(-300/TEMP) +KCH3O2 = 1.03D-13*EXP(365/TEMP) +K298CH3O2 = 3.5D-13 +K14ISOM1 = 3.00D7*EXP(-5300/TEMP) +KD0 = 1.10D-05*M*EXP(-10100/TEMP) +KDI = 1.90D17*EXP(-14100/TEMP) +KRD = KD0/KDI +FCD = 0.30 +NCD = 0.75-1.27*(LOG10(FCD)) +FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) +KBPAN = (KD0*KDI)*FD/(KD0+KDI) +KC0 = 3.28D-28*M*(TEMP/300)**-6.87 +KCI = 1.125D-11*(TEMP/300)**-1.105 +KRC = KC0/KCI +FCC = 0.30 +NC = 0.75-1.27*(LOG10(FCC)) +FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) +KFPAN = (KC0*KCI)*FC/(KC0+KCI) +K10 = 1.0D-31*M*(TEMP/300)**-1.6 +K1I = 5.0D-11*(TEMP/300)**-0.3 +KR1 = K10/K1I +FC1 = 0.85 +NC1 = 0.75-1.27*(LOG10(FC1)) +F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) +KMT01 = (K10*K1I)*F1/(K10+K1I) +K20 = 1.3D-31*M*(TEMP/300)**-1.5 +K2I = 2.3D-11*(TEMP/300)**0.24 +KR2 = K20/K2I +FC2 = 0.6 +NC2 = 0.75-1.27*(LOG10(FC2)) +F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) +KMT02 = (K20*K2I)*F2/(K20+K2I) +K30 = 3.6D-30*M*(TEMP/300)**-4.1 +K3I = 1.9D-12*(TEMP/300)**0.2 +KR3 = K30/K3I +FC3 = 0.35 +NC3 = 0.75-1.27*(LOG10(FC3)) +F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) +KMT03 = (K30*K3I)*F3/(K30+K3I) +K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) +K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) +KR4 = K40/K4I +FC4 = 0.35 +NC4 = 0.75-1.27*(LOG10(FC4)) +F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) +KMT04 = (K40*K4I)*F4/(K40+K4I) +KMT05 = 1.44D-13*(1+(M/4.2D+19)) +KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) +K70 = 7.4D-31*M*(TEMP/300)**-2.4 +K7I = 3.3D-11*(TEMP/300)**-0.3 +KR7 = K70/K7I +FC7 = 0.81 +NC7 = 0.75-1.27*(LOG10(FC7)) +F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) +KMT07 = (K70*K7I)*F7/(K70+K7I) +K80 = 3.2D-30*M*(TEMP/300)**-4.5 +K8I = 3.0D-11 +KR8 = K80/K8I +FC8 = 0.41 +NC8 = 0.75-1.27*(LOG10(FC8)) +F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) +KMT08 = (K80*K8I)*F8/(K80+K8I) +K90 = 1.4D-31*M*(TEMP/300)**-3.1 +K9I = 4.0D-12 +KR9 = K90/K9I +FC9 = 0.4 +NC9 = 0.75-1.27*(LOG10(FC9)) +F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) +KMT09 = (K90*K9I)*F9/(K90+K9I) +K100 = 4.10D-05*M*EXP(-10650/TEMP) +K10I = 6.0D+15*EXP(-11170/TEMP) +KR10 = K100/K10I +FC10 = 0.4 +NC10 = 0.75-1.27*(LOG10(FC10)) +F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) +KMT10 = (K100*K10I)*F10/(K100+K10I) +K1 = 2.40D-14*EXP(460/TEMP) +K3 = 6.50D-34*EXP(1335/TEMP) +K4 = 2.70D-17*EXP(2199/TEMP) +K2 = (K3*M)/(1+(K3*M/K4)) +KMT11 = K1 + K2 +K120 = 2.5D-31*M*(TEMP/300)**-2.6 +K12I = 2.0D-12 +KR12 = K120/K12I +FC12 = 0.53 +NC12 = 0.75-1.27*(LOG10(FC12)) +F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) +KMT12 = (K120*K12I*F12)/(K120+K12I) +K130 = 2.5D-30*M*(TEMP/300)**-5.5 +K13I = 1.8D-11 +KR13 = K130/K13I +FC13 = 0.36 +NC13 = 0.75-1.27*(LOG10(FC13)) +F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) +KMT13 = (K130*K13I)*F13/(K130+K13I) +K140 = 9.0D-5*EXP(-9690/TEMP)*M +K14I = 1.1D+16*EXP(-10560/TEMP) +KR14 = K140/K14I +FC14 = 0.36 +NC14 = 0.75-1.27*(LOG10(FC14)) +F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) +KMT14 = (K140*K14I)*F14/(K140+K14I) +K150 = 8.6D-29*M*(TEMP/300)**-3.1 +K15I = 9.0D-12*(TEMP/300)**-0.85 +KR15 = K150/K15I +FC15 = 0.48 +NC15 = 0.75-1.27*(LOG10(FC15)) +F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) +KMT15 = (K150*K15I)*F15/(K150+K15I) +K160 = 8D-27*M*(TEMP/300)**-3.5 +K16I = 3.0D-11*(TEMP/300)**-1 +KR16 = K160/K16I +FC16 = 0.5 +NC16 = 0.75-1.27*(LOG10(FC16)) +F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) +KMT16 = (K160*K16I)*F16/(K160+K16I) +K170 = 5.0D-30*M*(TEMP/300)**-1.5 +K17I = 1.0D-12 +KR17 = K170/K17I +FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) +NC17 = 0.75-1.27*(LOG10(FC17)) +F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) +KMT17 = (K170*K17I*F17)/(K170+K17I) +KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) +KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M +KPPNI = 8.3D+16*EXP(-13940/TEMP) +KRPPN = KPPN0/KPPNI +FCPPN = 0.36 +NCPPN = 0.75-1.27*(LOG10(FCPPN)) +FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) +KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) +KRO2 = 1.26D-12*RO2 +CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) + #ENDINLINE +{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} +#EQUATIONS +{1.} O = O3 : 5.6D-34*N2*(TEMP/300)**-2.6*O2+6.0D-34*O2*(TEMP/300)**-2.6*O2 ; +{2.} O + O3 = DUMMY : 8.0D-12*EXP(-2060/TEMP) ; +{3.} O + NO = NO2 : KMT01 ; +{4.} O + NO2 = NO : 5.5D-12*EXP(188/TEMP) ; +{5.} O + NO2 = NO3 : KMT02 ; +{6.} O1D = O : 3.2D-11*EXP(67/TEMP)*O2+2.0D-11*EXP(130/TEMP)*N2 ; +{7.} NO + O3 = NO2 : 1.4D-12*EXP(-1310/TEMP) ; +{8.} NO2 + O3 = NO3 : 1.4D-13*EXP(-2470/TEMP) ; +{9.} NO + NO = NO2 + NO2 : 3.3D-39*EXP(530/TEMP)*O2 ; +{10.} NO + NO3 = NO2 + NO2 : 1.8D-11*EXP(110/TEMP) ; +{11.} NO2 + NO3 = NO + NO2 : 4.50D-14*EXP(-1260/TEMP) ; +{12.} NO2 + NO3 = N2O5 : KMT03 ; +{13.} O1D = OH + OH : 2.14D-10*H2O ; +{14.} OH + O3 = HO2 : 1.70D-12*EXP(-940/TEMP) ; +{15.} OH + H2 = HO2 : 7.7D-12*EXP(-2100/TEMP) ; +{16.} OH + CO = HO2 : KMT05 ; +{17.} OH + H2O2 = HO2 : 2.9D-12*EXP(-160/TEMP) ; +{18.} HO2 + O3 = OH : 2.03D-16*(TEMP/300)**4.57*EXP(693/TEMP) ; +{19.} OH + HO2 = DUMMY : 4.8D-11*EXP(250/TEMP) ; +{20.} HO2 + HO2 = H2O2 : 2.20D-13*KMT06*EXP(600/TEMP)+1.90D-33*M*KMT06*EXP(980/TEMP) ; +{21.} OH + NO = HONO : KMT07 ; +{22.} OH + NO2 = HNO3 : KMT08 ; +{23.} OH + NO3 = HO2 + NO2 : 2.0D-11 ; +{24.} HO2 + NO = OH + NO2 : 3.45D-12*EXP(270/TEMP) ; +{25.} HO2 + NO2 = HO2NO2 : KMT09 ; +{26.} OH + HO2NO2 = NO2 : 3.2D-13*EXP(690/TEMP)*1.0 ; +{27.} HO2 + NO3 = OH + NO2 : 4.0D-12 ; +{28.} OH + HONO = NO2 : 2.5D-12*EXP(260/TEMP) ; +{29.} OH + HNO3 = NO3 : KMT11 ; +{30.} O + SO2 = SO3 : 4.0D-32*EXP(-1000/TEMP)*M ; +{31.} OH + SO2 = HSO3 : KMT12 ; +{32.} HSO3 = HO2 + SO3 : 1.3D-12*EXP(-330/TEMP)*O2 ; +{33.} HNO3 = NA : 6.00D-06 ; +{34.} N2O5 = NA + NA : 4.00D-04 ; +{35.} SO3 = SA : 1.20D-15*H2O ; +{36.} O3 = O1D : J(1) ; +{37.} O3 = O : J(2) ; +{38.} H2O2 = OH + OH : J(3) ; +{39.} NO2 = NO + O : J(4) ; +{40.} NO3 = NO : J(5) ; +{41.} NO3 = NO2 + O : J(6) ; +{42.} HONO = OH + NO : J(7) ; +{43.} HNO3 = OH + NO2 : J(8) ; +{44.} N2O5 = NO2 + NO3 : KMT04 ; +{45.} HO2NO2 = HO2 + NO2 : KMT10 ; +{46.} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; +{47.} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; +{48.} APINENE + O3 = APINOOA : 8.05D-16*EXP(-640/TEMP)*0.6 ; +{49.} APINENE + O3 = APINOOB : 8.05D-16*EXP(-640/TEMP)*0.4 ; +{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.572 ; +{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.353 ; +{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.075 ; +{53.} NAPINAO2 + HO2 = NAPINAOOH : KRO2HO2*0.914 ; +{54.} NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; +{55.} NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; +{56.} NAPINAO2 = APINBNO3 : 6.70D-15*0.1*RO2 ; +{57.} NAPINAO2 = NAPINAO : 6.70D-15*0.9*RO2 ; +{58.} NAPINBO2 + HO2 = NAPINBOOH : KRO2HO2*0.914 ; +{59.} NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; +{60.} NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; +{61.} NAPINBO2 = APINANO3 : 2.50D-13*0.1*RO2 ; +{62.} NAPINBO2 = NAPINBO : 2.50D-13*0.8*RO2 ; +{63.} NAPINBO2 = NC101CO : 2.50D-13*0.1*RO2 ; +{64.} APINOOA = C107O2 + OH : KDEC*0.55 ; +{65.} APINOOA = C109O2 + OH : KDEC*0.45 ; +{66.} APINOOB = APINBOO : KDEC*0.50 ; +{67.} APINOOB = C96O2 + OH + CO : KDEC*0.50 ; +{68.} APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; +{69.} APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; +{70.} APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; +{71.} APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; +{72.} APINAO2 = APINAO : 9.20D-14*RO2*0.7 ; +{73.} APINAO2 = APINBOH : 9.20D-14*RO2*0.3 ; +{74.} APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; +{75.} APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; +{76.} APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; +{77.} APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; +{78.} APINBO2 = APINBCO : 8.80D-13*RO2*0.2 ; +{79.} APINBO2 = APINBO : 8.80D-13*RO2*0.6 ; +{80.} APINBO2 = APINBOH : 8.80D-13*RO2*0.2 ; +{81.} APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; +{82.} APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; +{83.} APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; +{84.} APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; +{85.} APINCO2 = APINCO : 6.70D-15*RO2*0.7 ; +{86.} APINCO2 = APINCOH : 6.70D-15*RO2*0.3 ; +{87.} NAPINAOOH + OH = NAPINAO2 : 6.87D-12 ; +{88.} NAPINAOOH = NAPINAO + OH : J(41) ; +{89.} NAPINAO = PINAL + NO2 : KDEC ; +{90.} APINBNO3 + OH = APINBCO + NO2 : 3.64D-12 ; +{91.} NAPINBOOH + OH = NAPINBO2 : 1.90D-12*EXP(190/TEMP) ; +{92.} NAPINBOOH + OH = NC101CO + OH : 1.23D-11 ; +{93.} NAPINBOOH = NAPINBO + OH : J(41) ; +{94.} NAPINBO = NC101CO + HO2 : KROSEC*O2 ; +{95.} NAPINBO = PINAL + NO2 : 4.00D+05 ; +{96.} APINANO3 + OH = PINAL + NO2 : 5.50D-12 ; +{97.} NC101CO + OH = NC101O2 : 5.55D-12 ; +{98.} NC101CO = C96CO3 + NO2 : J(55) ; +{99.} C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; +{100.} C107O2 + NO = C107O + NO2 : KRO2NO ; +{101.} C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; +{102.} C107O2 = C107O : 9.20D-14*0.7*RO2 ; +{103.} C107O2 = C107OH : 9.20D-14*0.3*RO2 ; +{104.} C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; +{105.} C109O2 + NO = C109O + NO2 : KRO2NO ; +{106.} C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; +{107.} C109O2 = C109CO : 2.00D-12*RO2*0.05 ; +{108.} C109O2 = C109O : 2.00D-12*RO2*0.90 ; +{109.} C109O2 = C109OH : 2.00D-12*RO2*0.05 ; +{110.} APINBOO + CO = PINAL : 1.20D-15 ; +{111.} APINBOO + NO = PINAL + NO2 : 1.00D-14 ; +{112.} APINBOO + NO2 = PINAL + NO3 : 1.00D-15 ; +{113.} APINBOO + SO2 = PINAL + SO3 : 7.00D-14 ; +{114.} APINBOO = PINAL + H2O2 : 1.40D-17*H2O ; +{115.} APINBOO = PINONIC : 2.00D-18*H2O ; +{116.} C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; +{117.} C96O2 + NO = C96NO3 : KRO2NO*0.157 ; +{118.} C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; +{119.} C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; +{120.} C96O2 = C96O : 1.30D-12*0.6*RO2 ; +{121.} C96O2 = C96OH : 1.30D-12*0.2*RO2 ; +{122.} C96O2 = NORPINAL : 1.30D-12*0.2*RO2 ; +{123.} APINAOOH + OH = APINAO2 : 1.83D-11 ; +{124.} APINAOOH = APINAO + OH : J(41) ; +{125.} APINAO = PINAL + HO2 : KDEC ; +{126.} APINBOH + OH = APINBCO + HO2 : 1.49D-11 ; +{127.} APINBOOH + OH = APINBCO + OH : 3.28D-11 ; +{128.} APINBOOH = APINBO + OH : J(41) ; +{129.} APINBO = PINAL + HO2 : KDEC ; +{130.} APINBCO + OH = C96CO3 : 8.18D-12 ; +{131.} APINCOOH + OH = APINCO2 : 1.03D-10 ; +{132.} APINCOOH = APINCO + OH : J(41) ; +{133.} APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87D-11 ; +{134.} APINCNO3 = APINCO + NO2 : J(55) ; +{135.} APINCO = CH3COCH3 + C720O2 : KDEC ; +{136.} APINCOH + OH = APINCO : 9.91D-11 ; +{137.} PINAL + NO3 = C96CO3 + HNO3 : 2.0D-14 ; +{138.} PINAL + OH = C96CO3 : 5.2D-12*EXP(600/TEMP)*0.772 ; +{139.} PINAL + OH = PINALO2 : 5.2D-12*EXP(600/TEMP)*0.228 ; +{140.} PINAL = C96O2 + CO + HO2 : J(15) ; +{141.} NC101O2 + HO2 = NC101OOH : KRO2HO2*0.914 ; +{142.} NC101O2 + NO = NC101O + NO2 : KRO2NO ; +{143.} NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; +{144.} NC101O2 = NC101O : 6.70D-15*RO2 ; +{145.} C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; +{146.} C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; +{147.} C96CO3 + HO2 = PINONIC + O3 : KAPHO2*0.15 ; +{148.} C96CO3 + NO = C96O2 + NO2 : KAPNO ; +{149.} C96CO3 + NO2 = C10PAN2 : KFPAN ; +{150.} C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; +{151.} C96CO3 = C96O2 : 1.00D-11*0.7*RO2 ; +{152.} C96CO3 = PINONIC : 1.00D-11*0.3*RO2 ; +{153.} C107OOH + OH = C107O2 : 3.01D-11 ; +{154.} C107OOH = C107O + OH : J(41)+J(15) ; +{155.} C107O = C108O2 : KDEC ; +{156.} C107OH + OH = C107O : 2.66D-11 ; +{157.} C107OH = C107O + HO2 : J(15) ; +{158.} C109OOH + OH = C109CO + OH : 5.47D-11 ; +{159.} C109OOH = C109O + OH : J(41)+J(15) ; +{160.} C109OOH = C89CO3 + HCHO + OH : J(22) ; +{161.} C109O = C89CO3 + HCHO : KDEC*0.80 ; +{162.} C109O = C920CO3 : KDEC*0.20 ; +{163.} C109CO + OH = C89CO3 + CO : 5.47D-11 ; +{164.} C109CO = C89CO3 + CO + HO2 : J(34)+J(15) ; +{165.} C109OH + OH = C109CO + HO2 : 4.45D-11 ; +{166.} C109OH = C89CO3 + HCHO + HO2 : J(22) ; +{167.} C109OH = C920O2 + CO + HO2 : J(15) ; +{168.} PINONIC + OH = C96O2 : 6.65D-12 ; +{169.} PINONIC = C96O2 + HO2 : J(22) ; +{170.} C96OOH + OH = C96O2 : 1.90D-12*EXP(190/TEMP) ; +{171.} C96OOH + OH = NORPINAL + OH : 1.30D-11 ; +{172.} C96OOH = C96O + OH : J(41)+J(22) ; +{173.} C96NO3 + OH = NORPINAL + NO2 : 2.88D-12 ; +{174.} C96NO3 = C96O + NO2 : J(53)+J(22) ; +{175.} C96O = C97O2 : 4.20D+10*EXP(-3523/TEMP) ; +{176.} C96OH + OH = NORPINAL + HO2 : 7.67D-12 ; +{177.} C96OH = C96O + HO2 : J(22) ; +{178.} NORPINAL + NO3 = C85CO3 + HNO3 : KNO3AL*8.5 ; +{179.} NORPINAL + OH = C85CO3 : 2.64D-11 ; +{180.} NORPINAL = C85O2 + CO + HO2 : J(15) ; +{181.} CH3COCH3 + OH = CH3COCH2O2 : 8.8D-12*EXP(-1320/TEMP) + 1.7D-14*EXP(423/TEMP) ; +{182.} CH3COCH3 = CH3CO3 + CH3O2 : J(21) ; +{183.} HCC7CO + OH = C719O2 : 1.19D-10 ; +{184.} C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; +{185.} C720O2 + NO = C720NO3 : KRO2NO*0.278 ; +{186.} C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; +{187.} C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; +{188.} C720O2 = C720O : 2.50D-13*RO2*0.6 ; +{189.} C720O2 = C720OH : 2.50D-13*RO2*0.2 ; +{190.} C720O2 = HCC7CO : 2.50D-13*RO2*0.2 ; +{191.} PINALO2 + HO2 = PINALOOH : KRO2HO2*0.914 ; +{192.} PINALO2 + NO = PINALNO3 : KRO2NO*0.050 ; +{193.} PINALO2 + NO = PINALO + NO2 : KRO2NO*0.950 ; +{194.} PINALO2 + NO3 = PINALO + NO2 : KRO2NO3 ; +{195.} PINALO2 = PINALO : 6.70D-15*0.7*RO2 ; +{196.} PINALO2 = PINALOH : 6.70D-15*0.3*RO2 ; +{197.} NC101OOH + OH = NC101O2 : 5.94D-12 ; +{198.} NC101OOH = NC101O + OH : J(41) ; +{199.} NC101O = NC102O2 : KDEC ; +{200.} PERPINONIC + OH = C96CO3 : 9.73D-12 ; +{201.} PERPINONIC = C96O2 + OH : J(41)+J(22) ; +{202.} C10PAN2 + OH = NORPINAL + CO + NO2 : 3.66D-12 ; +{203.} C10PAN2 = C96CO3 + NO2 : KBPAN ; +{204.} C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; +{205.} C108O2 + NO = C108NO3 : KRO2NO*0.125 ; +{206.} C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; +{207.} C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; +{208.} C108O2 = C108O : 6.70D-15*0.7*RO2 ; +{209.} C108O2 = C108OH : 6.70D-15*0.3*RO2 ; +{210.} C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; +{211.} C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; +{212.} C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; +{213.} C89CO3 + NO = C89CO2 + NO2 : KAPNO ; +{214.} C89CO3 + NO2 = C89PAN : KFPAN ; +{215.} C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; +{216.} C89CO3 = C89CO2 : 1.00D-11*RO2*0.7 ; +{217.} C89CO3 = C89CO2H : 1.00D-11*RO2*0.3 ; +{218.} HCHO = CO + HO2 + HO2 : J(11) ; +{219.} HCHO = H2 + CO : J(12) ; +{220.} NO3 + HCHO = HNO3 + CO + HO2 : 5.5D-16 ; +{221.} OH + HCHO = HO2 + CO : 5.4D-12*EXP(135/TEMP) ; +{222.} C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; +{223.} C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; +{224.} C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; +{225.} C920CO3 + NO = C920O2 + NO2 : KAPNO ; +{226.} C920CO3 + NO2 = C920PAN : KFPAN ; +{227.} C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; +{228.} C920CO3 = C920O2 : 1.00D-11*RO2*0.7 ; +{229.} C920CO3 = HOPINONIC : 1.00D-11*RO2*0.3 ; +{230.} C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; +{231.} C920O2 + NO = C920O + NO2 : KRO2NO ; +{232.} C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; +{233.} C920O2 = C920O : 1.30D-12*RO2 ; +{234.} C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; +{235.} C97O2 + NO = C97O + NO2 : KRO2NO ; +{236.} C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; +{237.} C97O2 = C97O : 6.70D-15*0.7*RO2 ; +{238.} C97O2 = C97OH : 6.70D-15*0.3*RO2 ; +{239.} C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; +{240.} C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; +{241.} C85CO3 + NO = C85O2 + NO2 : KAPNO ; +{242.} C85CO3 + NO2 = C9PAN2 : KFPAN ; +{243.} C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; +{244.} C85CO3 = C85O2 : 1.00D-11*RO2 ; +{245.} C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; +{246.} C85O2 + NO = C85O + NO2 : KRO2NO ; +{247.} C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; +{248.} C85O2 = C85O : 6.70D-15*RO2 ; +{249.} CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36D-13*EXP(1250/TEMP)*0.15 ; +{250.} CH3COCH2O2 + HO2 = HYPERACET : 1.36D-13*EXP(1250/TEMP)*0.85 ; +{251.} CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; +{252.} CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; +{253.} CH3COCH2O2 = ACETOL : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; +{254.} CH3COCH2O2 = CH3COCH2O : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.6 ; +{255.} CH3COCH2O2 = MGLYOX : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; +{256.} CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; +{257.} CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; +{258.} CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; +{259.} CH3CO3 + NO = NO2 + CH3O2 : 7.5D-12*EXP(290/TEMP) ; +{260.} CH3CO3 + NO2 = PAN : KFPAN ; +{261.} CH3CO3 + NO3 = NO2 + CH3O2 : 4.0D-12 ; +{262.} CH3CO3 = CH3CO2H : 1.00D-11*0.3*RO2 ; +{263.} CH3CO3 = CH3O2 : 1.00D-11*0.7*RO2 ; +{264.} CH3O2 + HO2 = CH3OOH : 3.8D-13*EXP(780/TEMP)*(1-1/(1+498*EXP(-1160/TEMP))) ; +{265.} CH3O2 + HO2 = HCHO : 3.8D-13*EXP(780/TEMP)*(1/(1+498*EXP(-1160/TEMP))) ; +{266.} CH3O2 + NO = CH3NO3 : 2.3D-12*EXP(360/TEMP)*0.001 ; +{267.} CH3O2 + NO = CH3O + NO2 : 2.3D-12*EXP(360/TEMP)*0.999 ; +{268.} CH3O2 + NO2 = CH3O2NO2 : KMT13 ; +{269.} CH3O2 + NO3 = CH3O + NO2 : 1.2D-12 ; +{270.} CH3O2 = CH3O : 2*KCH3O2*RO2*7.18*EXP(-885/TEMP) ; +{271.} CH3O2 = CH3OH : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; +{272.} CH3O2 = HCHO : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; +{273.} C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; +{274.} C719O2 + NO = C719NO3 : KRO2NO*0.042 ; +{275.} C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; +{276.} C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; +{277.} C719O2 = C719O : 9.20D-14*RO2*0.7 ; +{278.} C719O2 = C719OH : 9.20D-14*RO2*0.3 ; +{279.} C720OOH + OH = HCC7CO + OH : 1.27D-10 ; +{280.} C720OOH = C720O + OH : J(41) ; +{281.} C720NO3 + OH = HCC7CO + NO2 : 9.60D-11 ; +{282.} C720NO3 = C720O + NO2 : J(54) ; +{283.} C720O = HCC7CO + HO2 : KROSEC*O2 ; +{284.} C720OH + OH = HCC7CO + HO2 : 1.09D-10 ; +{285.} PINALOOH + OH = PINALO2 : 2.75D-11 ; +{286.} PINALOOH = PINALO + OH : J(41)+J(15) ; +{287.} PINALNO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.25D-11 ; +{288.} PINALNO3 = PINALO + NO2 : J(55)+J(15) ; +{289.} PINALO = C106O2 : KDEC ; +{290.} PINALOH + OH = PINALO : 2.41D-11 ; +{291.} PINALOH = PINALO + HO2 : J(22) ; +{292.} NC102O2 + HO2 = NC102OOH : KRO2HO2*0.914 ; +{293.} NC102O2 + NO = NC102O + NO2 : KRO2NO ; +{294.} NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; +{295.} NC102O2 = NC102O : 6.70D-15*RO2 ; +{296.} C108OOH + OH = C108O2 : 6.28D-11 ; +{297.} C108OOH = C108O + OH : J(41)+J(35) ; +{298.} C108NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.85D-11 ; +{299.} C108NO3 = C108O + NO2 : J(55)+J(35) ; +{300.} C108O = C717O2 + CH3COCH3 : KDEC ; +{301.} C108OH + OH = C108O : 5.93D-11 ; +{302.} C108OH = C108O + HO2 : J(35) ; +{303.} C89CO2 = C811CO3 : KDEC*0.80 ; +{304.} C89CO2 = C89O2 : KDEC*0.20 ; +{305.} C89CO2H + OH = C89CO2 : 2.69D-11 ; +{306.} C89CO2H = C89CO2 + HO2 : J(15) ; +{307.} C89CO3H + OH = C89CO3 : 3.00D-11 ; +{308.} C89CO3H = C89CO2 + OH : J(41)+J(15) ; +{309.} C89PAN + OH = CH3COCH3 + CO13C4CHO + CO + NO2 : 2.52D-11 ; +{310.} C89PAN = C89CO3 + NO2 : KBPAN ; +{311.} C920CO3H + OH = C920CO3 : 9.16D-12 ; +{312.} C920CO3H = C920O2 + OH : J(41)+J(22) ; +{313.} HOPINONIC + OH = C920O2 : 5.70D-12 ; +{314.} HOPINONIC = C920O2 + HO2 : J(22) ; +{315.} C920PAN + OH = C109OH + CO + NO2 : 5.56D-12 ; +{316.} C920PAN = C920CO3 + NO2 : KBPAN ; +{317.} C920OOH + OH = C920O2 : 2.36D-11 ; +{318.} C920OOH = C920O + OH : J(41)+J(22) ; +{319.} C920O = C921O2 : 4.20D+10*EXP(-3523/TEMP) ; +{320.} C97OOH + OH = C97O2 : 1.05D-11 ; +{321.} C97OOH = C97O + OH : J(41)+J(22) ; +{322.} C97O = C98O2 : KDEC ; +{323.} C97OH + OH = C97O : 7.20D-12 ; +{324.} C97OH = C97O + HO2 : J(22) ; +{325.} C85CO3H + OH = C85CO3 : 1.02D-11 ; +{326.} C85CO3H = C85O2 + OH : J(41)+J(22) ; +{327.} C9PAN2 + OH = C85OOH + CO + NO2 : 6.60D-12 ; +{328.} C9PAN2 = C85CO3 + NO2 : KBPAN ; +{329.} C85OOH + OH = C85O2 : 1.29D-11 ; +{330.} C85OOH = C85O + OH : J(41)+J(22) ; +{331.} C85O = C86O2 : KDEC ; +{332.} CH3COCH2O = CH3CO3 + HCHO : KDEC ; +{333.} HYPERACET + OH = CH3COCH2O2 : 1.90D-12*EXP(190/TEMP) ; +{334.} HYPERACET + OH = MGLYOX + OH : 8.39D-12 ; +{335.} HYPERACET = CH3CO3 + HCHO + OH : J(22) ; +{336.} HYPERACET = CH3COCH2O + OH : J(41) ; +{337.} ACETOL + OH = MGLYOX + HO2 : 1.6D-12*EXP(305/TEMP) ; +{338.} ACETOL = CH3CO3 + HCHO + HO2 : J(22) ; +{339.} MGLYOX = CH3CO3 + CO + HO2 : J(34) ; +{340.} NO3 + MGLYOX = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; +{341.} OH + MGLYOX = CH3CO3 + CO : 1.9D-12*EXP(575/TEMP) ; +{342.} CH3CO2H + OH = CH3O2 : 8.00D-13 ; +{343.} CH3CO3H + OH = CH3CO3 : 3.70D-12 ; +{344.} CH3CO3H = CH3O2 + OH : J(41) ; +{345.} PAN + OH = HCHO + CO + NO2 : 3D-14 ; +{346.} PAN = CH3CO3 + NO2 : KBPAN ; +{347.} CH3OOH = CH3O + OH : J(41) ; +{348.} OH + CH3OOH = CH3O2 : 5.3D-12*EXP(190/TEMP)*0.6 ; +{349.} OH + CH3OOH = HCHO + OH : 5.3D-12*EXP(190/TEMP)*0.4 ; +{350.} CH3NO3 = CH3O + NO2 : J(51) ; +{351.} OH + CH3NO3 = HCHO + NO2 : 4.0D-13*EXP(-845/TEMP) ; +{352.} CH3O = HCHO + HO2 : 7.2D-14*EXP(-1080/TEMP)*O2 ; +{353.} CH3O2NO2 = CH3O2 + NO2 : KMT14 ; +{354.} CH3OH + OH = HO2 + HCHO : 2.85D-12*EXP(-345/TEMP) ; +{355.} C719OOH + OH = C719O2 : 7.06D-11 ; +{356.} C719OOH = C719O + OH : J(41) ; +{357.} C719NO3 + OH = C716OH + NO2 : 1.26D-11 ; +{358.} C719O = C716OH + HO2 : KDEC ; +{359.} C719OH + OH = C719O : 6.72D-11 ; +{360.} CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; +{361.} CO235C6CHO + OH = CO235C6CO3 : 6.70D-11 ; +{362.} CO235C6CHO = CHOC3COCO3 + CH3CO3 : J(35) ; +{363.} C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; +{364.} C106O2 + NO = C106NO3 : KRO2NO*0.125 ; +{365.} C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; +{366.} C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; +{367.} C106O2 = C106O : 6.70D-15*0.7*RO2 ; +{368.} C106O2 = C106OH : 6.70D-15*0.3*RO2 ; +{369.} NC102OOH + OH = NC102O2 : 8.03D-12 ; +{370.} NC102OOH = NC102O + OH : J(41) ; +{371.} NC102O = NC71O2 + CH3COCH3 : KDEC ; +{372.} C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; +{373.} C717O2 + NO = C717NO3 : KRO2NO*0.278 ; +{374.} C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; +{375.} C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; +{376.} C717O2 = C717O : 2.50D-13*0.6*RO2 ; +{377.} C717O2 = C717OH : 2.50D-13*0.2*RO2 ; +{378.} C717O2 = CO235C6CHO : 2.50D-13*0.2*RO2 ; +{379.} C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; +{380.} C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; +{381.} C811CO3 + HO2 = PINIC + O3 : KAPHO2*0.15 ; +{382.} C811CO3 + NO = C811O2 + NO2 : KAPNO ; +{383.} C811CO3 + NO2 = C811PAN : KFPAN ; +{384.} C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; +{385.} C811CO3 = C811O2 : 1.00D-11*RO2*0.7 ; +{386.} C811CO3 = PINIC : 1.00D-11*RO2*0.3 ; +{387.} C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; +{388.} C89O2 + NO = C89NO3 : KRO2NO*0.104 ; +{389.} C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; +{390.} C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; +{391.} C89O2 = C89O : 6.70D-15*RO2*0.7 ; +{392.} C89O2 = C89OH : 6.70D-15*RO2*0.3 ; +{393.} CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2*KNO3AL*5.5 ; +{394.} CO13C4CHO + OH = CHOC3COCO3 : 1.33D-10 ; +{395.} CO13C4CHO = CHOC3COO2 + CO + HO2 : J(15)*2 ; +{396.} C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; +{397.} C921O2 + NO = C921O + NO2 : KRO2NO ; +{398.} C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; +{399.} C921O2 = C921O : 6.70D-15*RO2 ; +{400.} C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; +{401.} C98O2 + NO = C98NO3 : KRO2NO*0.118 ; +{402.} C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; +{403.} C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; +{404.} C98O2 = C98O : 6.70D-15*0.7*RO2 ; +{405.} C98O2 = C98OH : 6.70D-15*0.3*RO2 ; +{406.} C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; +{407.} C86O2 + NO = C86O + NO2 : KRO2NO ; +{408.} C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; +{409.} C86O2 = C86O : 6.70D-15*RO2 ; +{410.} C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; +{411.} C716OH + OH = CO235C6CHO + HO2 : 8.92D-11*0.232 ; +{412.} C716OH + OH = H3C25C6CO3 : 8.92D-11*0.768 ; +{413.} C716OH = H3C25C6O2 + CO + HO2 : J(15) ; +{414.} CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; +{415.} CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; +{416.} CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; +{417.} CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; +{418.} CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; +{419.} CO235C6CO3 = CO235C6O2 : 1.00D-11*RO2 ; +{420.} CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; +{421.} CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; +{422.} CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; +{423.} CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; +{424.} CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; +{425.} CHOC3COCO3 = CHOC3COO2 : 1.00D-11*RO2 ; +{426.} C106OOH + OH = C106O2 : 8.01D-11 ; +{427.} C106OOH = C106O + OH : J(41)+J(15) ; +{428.} C106NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 7.03D-11 ; +{429.} C106NO3 = C106O + NO2 : J(55)+J(15) ; +{430.} C106O = C716O2 + CH3COCH3 : KDEC ; +{431.} C106OH + OH = C106O : 7.66D-11 ; +{432.} C106OH = C106O + HO2 : J(15) ; +{433.} NC71O2 + HO2 = NC71OOH : KRO2HO2*0.820 ; +{434.} NC71O2 + NO = NC71O + NO2 : KRO2NO ; +{435.} NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; +{436.} NC71O2 = NC71O : 2.50D-13*RO2 ; +{437.} C717OOH + OH = CO235C6CHO + OH : 2.00D-10 ; +{438.} C717OOH = C717O + OH : J(41)+J(35) ; +{439.} C717NO3 + OH = CO235C6CHO + NO2 : 2.23D-11 ; +{440.} C717NO3 = C717O + NO2 : J(54)+J(35) ; +{441.} C717O = CO235C6CHO + HO2 : KROSEC*O2 ; +{442.} C717OH + OH = CO235C6CHO + HO2 : 1.26D-10 ; +{443.} C717OH = C717O + HO2 : J(35) ; +{444.} C811CO3H + OH = C811CO3 : 1.04D-11 ; +{445.} C811CO3H = C811O2 + OH : J(41) ; +{446.} C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; +{447.} C811O2 + NO = C811NO3 : KRO2NO*0.138 ; +{448.} C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; +{449.} C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; +{450.} C811O2 = C721CHO : 1.30D-12*RO2*0.2 ; +{451.} C811O2 = C811O : 1.30D-12*RO2*0.6 ; +{452.} C811O2 = C811OH : 1.30D-12*RO2*0.2 ; +{453.} PINIC + OH = C811O2 : 7.29D-12 ; +{454.} C811PAN + OH = C721CHO + CO + NO2 : 6.77D-12 ; +{455.} C811PAN = C811CO3 + NO2 : KBPAN ; +{456.} C89OOH + OH = C89O2 : 3.61D-11 ; +{457.} C89OOH = C89O + OH : J(41)+J(15) ; +{458.} C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56D-11 ; +{459.} C89NO3 = C89O + NO2 : J(55)+J(15) ; +{460.} C89O = C810O2 : 2.70D+14*EXP(-6643/TEMP) ; +{461.} C89OH + OH = C89O : 2.86D-11 ; +{462.} C89OH = C89O + HO2 : J(15) ; +{463.} CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; +{464.} CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; +{465.} CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; +{466.} CHOC3COO2 = CHOC3COO : 2.00D-12*RO2 ; +{467.} C921OOH + OH = C921O2 : 1.29D-11 ; +{468.} C921OOH = C921O + OH : J(41)+J(22) ; +{469.} C921O = C922O2 : KDEC ; +{470.} C98OOH + OH = C98O2 : 2.05D-11 ; +{471.} C98OOH = C98O + OH : J(41)+J(35) ; +{472.} C98NO3 + OH = CH3COCH3 + C614CO + NO2 : 5.37D-12 ; +{473.} C98NO3 = C98O + NO2 : J(55)+J(35) ; +{474.} C98O = C614O2 + CH3COCH3 : KDEC ; +{475.} C98OH + OH = C98O : 1.69D-11 ; +{476.} C98OH = C98O + HO2 : J(35) ; +{477.} C86OOH + OH = C86O2 : 3.45D-11 ; +{478.} C86OOH = C86O + OH : J(41)+J(15) ; +{479.} C86O = C511O2 + CH3COCH3 : KDEC ; +{480.} H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; +{481.} H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; +{482.} H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; +{483.} H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; +{484.} H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; +{485.} H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; +{486.} H3C25C6CO3 = H3C25C6O2 : 1.00D-11*RO2*0.7 ; +{487.} H3C25C6CO3 = H3C25CCO2H : 1.00D-11*RO2*0.3 ; +{488.} H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; +{489.} H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; +{490.} H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; +{491.} H3C25C6O2 = H3C25C5CHO : 2.00D-12*RO2*0.2 ; +{492.} H3C25C6O2 = H3C25C6O : 2.00D-12*RO2*0.6 ; +{493.} H3C25C6O2 = H3C25C6OH : 2.00D-12*RO2*0.2 ; +{494.} C235C6CO3H + OH = CO235C6CO3 : 4.75D-12 ; +{495.} C235C6CO3H = CO235C6O2 + OH : J(41)+J(35) ; +{496.} CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; +{497.} CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; +{498.} CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; +{499.} CO235C6O2 = CO235C6O : 2.00D-12*RO2 ; +{500.} C7PAN3 + OH = CO235C5CHO + CO + NO2 : 8.83D-13 ; +{501.} C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; +{502.} CHOC3COOOH + OH = CHOC3COCO3 : 7.55D-11 ; +{503.} CHOC3COOOH = CHOC3COO2 + OH : J(41)+J(22)+J(15) ; +{504.} CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19D-11 ; +{505.} CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; +{506.} C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; +{507.} C716O2 + NO = C716O + NO2 : KRO2NO ; +{508.} C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; +{509.} C716O2 = C716O : 8.80D-13*0.6*RO2 ; +{510.} C716O2 = C716OH : 8.80D-13*0.2*RO2 ; +{511.} C716O2 = CO235C6CHO : 8.80D-13*0.2*RO2 ; +{512.} NC71OOH + OH = NC71O2 : 3.25D-11 ; +{513.} NC71OOH = NC71O + OH : J(41) ; +{514.} NC71O = CO235C6CHO + NO2 : 4.00D+04 ; +{515.} NC71O = NC71CO + HO2 : KROSEC*O2 ; +{516.} C811OOH + OH = C721CHO + OH : 1.70D-11 ; +{517.} C811OOH = C811O + OH : J(41) ; +{518.} C811NO3 + OH = C721CHO + NO2 : 3.29D-12 ; +{519.} C811NO3 = C811O + NO2 : J(53) ; +{520.} C811O = C812O2 : KDEC ; +{521.} C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; +{522.} C721CHO + OH = C721CO3 : 2.63D-11 ; +{523.} C721CHO = C721O2 + CO + HO2 : J(15) ; +{524.} C811OH + OH = C721CHO + HO2 : 7.89D-12 ; +{525.} C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; +{526.} C810O2 + NO = C810NO3 : KRO2NO*0.104 ; +{527.} C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; +{528.} C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; +{529.} C810O2 = C810O : 6.70D-15*RO2*0.7 ; +{530.} C810O2 = C810OH : 6.70D-15*RO2*0.3 ; +{531.} C413COOOH + OH = CHOC3COO2 : 8.33D-11 ; +{532.} C413COOOH = CHOC3COO + OH : J(41)+J(22)+J(15) ; +{533.} CHOC3COO = HCOCH2CO3 + HCHO : KDEC ; +{534.} C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; +{535.} C922O2 + NO = C922O + NO2 : KRO2NO ; +{536.} C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; +{537.} C922O2 = C922O : 6.70D-15*RO2 ; +{538.} C614CO + OH = CO235C5CHO + HO2 : 3.22D-12 ; +{539.} C614CO = BIACETO2 + HOCH2CO3 : J(22) ; +{540.} C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; +{541.} C614O2 + NO = C614NO3 : KRO2NO*0.098 ; +{542.} C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; +{543.} C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; +{544.} C614O2 = C614CO : 8.80D-13*0.2*RO2 ; +{545.} C614O2 = C614O : 8.80D-13*0.6*RO2 ; +{546.} C614O2 = C614OH : 8.80D-13*0.2*RO2 ; +{547.} C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; +{548.} C511O2 + NO = C511O + NO2 : KRO2NO ; +{549.} C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; +{550.} C511O2 = C511O : 8.80D-13*RO2 ; +{551.} H3C25CCO2H + OH = H3C25C6O2 : 2.39D-11 ; +{552.} H3C25CCO2H = H3C25C6O2 + HO2 : J(22)*2 ; +{553.} H3C25CCO3H + OH = H3C25C6CO3 : 2.70D-11 ; +{554.} H3C25CCO3H = H3C25C6O2 + OH : J(41)+J(22)*2 ; +{555.} H3C25C6PAN + OH = H3C25C5CHO + CO + NO2 : 2.29D-11 ; +{556.} H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; +{557.} H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23D-11 ; +{558.} H3C25C6OOH = H3C25C6O + OH : J(41)+J(22)*2 ; +{559.} H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; +{560.} H3C25C5CHO + OH = H3C2C4CO3 + CO : 3.55D-11 ; +{561.} H3C25C5CHO = H3C2C4CO3 + CO + HO2 : J(34) ; +{562.} H3C25C6OH + OH = C614CO + HO2 : 2.54D-11*0.890 ; +{563.} H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54D-11*0.110 ; +{564.} H3C25C6OH = HMVKAO2 + HOCH2CO3 : J(22)*2 ; +{565.} CO235C6OOH + OH = CO235C6O2 : 1.01D-11 ; +{566.} CO235C6OOH = CO235C6O + OH : J(41)+J(35) ; +{567.} CO235C6O = CO23C4CO3 + HCHO : KDEC ; +{568.} CO235C5CHO + NO3 = CO23C4CO3 + CO + HNO3 : KNO3AL*5.5 ; +{569.} CO235C5CHO + OH = CO23C4CO3 + CO : 1.33D-11 ; +{570.} CO235C5CHO = CO23C4CO3 + CO + HO2 : J(34) ; +{571.} C4CODIAL + NO3 = C312COCO3 + HNO3 : 2*KNO3AL*4.0 ; +{572.} C4CODIAL + OH = C312COCO3 : 3.39D-11 ; +{573.} C4CODIAL = CHOCOCH2O2 + HO2 + CO : J(15) ; +{574.} C4CODIAL = HCOCH2CO3 + HO2 + CO : J(34) ; +{575.} C716OOH + OH = CO235C6CHO + OH : 1.20D-10 ; +{576.} C716OOH = C716O + OH : J(41)+J(15) ; +{577.} C716O = CO13C4CHO + CH3CO3 : KDEC ; +{578.} NC71CO + OH = NC72O2 : 1.25D-12 ; +{579.} NC71CO = CO235C6CO3 + NO2 : J(55) ; +{580.} C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; +{581.} C812O2 + NO = C812O + NO2 : KRO2NO ; +{582.} C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; +{583.} C812O2 = C812O : 9.20D-14*RO2*0.7 ; +{584.} C812O2 = C812OH : 9.20D-14*RO2*0.3 ; +{585.} C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; +{586.} C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; +{587.} C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; +{588.} C721CO3 + NO = C721O2 + NO2 : KAPNO ; +{589.} C721CO3 + NO2 = C721PAN : KFPAN ; +{590.} C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; +{591.} C721CO3 = C721O2 : 1.00D-11*RO2*0.7 ; +{592.} C721CO3 = NORPINIC : 1.00D-11*RO2*0.3 ; +{593.} C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; +{594.} C721O2 + NO = C721O + NO2 : KRO2NO ; +{595.} C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; +{596.} C721O2 = C721O : 1.30D-12*RO2 ; +{597.} C810OOH + OH = C810O2 : 8.35D-11 ; +{598.} C810OOH = C810O + OH : J(41)+J(15) ; +{599.} C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96D-11 ; +{600.} C810NO3 = C810O + NO2 : J(55)+J(15) ; +{601.} C810O = CH3COCH3 + C514O2 : 2.70D+14*EXP(-6643/TEMP) ; +{602.} C810OH + OH = C810O : 8.00D-11 ; +{603.} C810OH = C810O + HO2 : J(15) ; +{604.} HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; +{605.} HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; +{606.} HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; +{607.} HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; +{608.} HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; +{609.} HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; +{610.} HCOCH2CO3 = HCOCH2CO2H : 1.00D-11*0.3*RO2 ; +{611.} HCOCH2CO3 = HCOCH2O2 : 1.00D-11*0.7*RO2 ; +{612.} C922OOH + OH = C922O2 : 1.51D-11 ; +{613.} C922OOH = C922O + OH : J(41)+J(22) ; +{614.} C922O = CH3COCH3 + C621O2 : KDEC ; +{615.} BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; +{616.} BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; +{617.} BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; +{618.} BIACETO2 = BIACETO : 2.00D-12*0.6*RO2 ; +{619.} BIACETO2 = BIACETOH : 2.00D-12*0.2*RO2 ; +{620.} BIACETO2 = CO23C3CHO : 2.00D-12*0.2*RO2 ; +{621.} HOCH2CO3 + HO2 = HO2 + HCHO + OH : KAPHO2*0.44 ; +{622.} HOCH2CO3 + HO2 = HOCH2CO2H + O3 : KAPHO2*0.15 ; +{623.} HOCH2CO3 + HO2 = HOCH2CO3H : KAPHO2*0.41 ; +{624.} HOCH2CO3 + NO = NO2 + HO2 + HCHO : KAPNO ; +{625.} HOCH2CO3 + NO2 = PHAN : KFPAN ; +{626.} HOCH2CO3 + NO3 = NO2 + HO2 + HCHO : KRO2NO3*1.74 ; +{627.} HOCH2CO3 = HCHO + HO2 : 1.00D-11*0.7*RO2 ; +{628.} HOCH2CO3 = HOCH2CO2H : 1.00D-11*0.3*RO2 ; +{629.} C614OOH + OH = C614CO + OH : 8.69D-11 ; +{630.} C614OOH = C614O + OH : J(41)+J(35) ; +{631.} C614NO3 + OH = C614CO + NO2 : 71.11D-12 ; +{632.} C614NO3 = C614O + NO2 : J(35) ; +{633.} C614O = CO23C4CHO + HCHO + HO2 : KDEC ; +{634.} C614OH + OH = C614CO + HO2 : 3.78D-11 ; +{635.} C614OH = C614O + HO2 : J(35) ; +{636.} C511OOH + OH = C511O2 : 7.49D-11 ; +{637.} C511OOH = C511O + OH : J(41)+J(15) ; +{638.} C511O = CH3CO3 + HCOCH2CHO : KDEC ; +{639.} H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; +{640.} H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; +{641.} H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; +{642.} H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; +{643.} H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; +{644.} H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; +{645.} H3C2C4CO3 = H3C2C4CO2H : 1.00D-11*RO2*0.3 ; +{646.} H3C2C4CO3 = HMVKAO2 : 1.00D-11*RO2*0.7 ; +{647.} HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; +{648.} HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; +{649.} HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; +{650.} HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; +{651.} HMVKAO2 = CO2H3CHO : 2.00D-12*0.2*RO2 ; +{652.} HMVKAO2 = HMVKAO : 2.00D-12*0.6*RO2 ; +{653.} HMVKAO2 = HO12CO3C4 : 2.00D-12*0.2*RO2 ; +{654.} CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; +{655.} CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; +{656.} CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; +{657.} CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; +{658.} CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; +{659.} CO23C4CO3 = BIACETO2 : 1.00D-11*RO2 ; +{660.} C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; +{661.} C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; +{662.} C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; +{663.} C312COCO3 + NO2 = C312COPAN : KFPAN ; +{664.} C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; +{665.} C312COCO3 = CHOCOCH2O2 : 1.00D-11*RO2 ; +{666.} CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; +{667.} CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; +{668.} CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; +{669.} CHOCOCH2O2 = CHOCOCH2O : 2.00D-12*RO2 ; +{670.} NC72O2 + HO2 = NC72OOH : KRO2HO2*0.820 ; +{671.} NC72O2 + NO = NC72O + NO2 : KRO2NO ; +{672.} NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; +{673.} NC72O2 = NC72O : 8.80D-13*RO2 ; +{674.} C812OOH + OH = C812O2 : 1.09D-11 ; +{675.} C812OOH = C812O + OH : J(41) ; +{676.} C812O = C813O2 : KDEC ; +{677.} C812OH + OH = C812O : 7.42D-12 ; +{678.} C721CO3H + OH = C721CO3 : 9.65D-12 ; +{679.} C721CO3H = C721O2 + OH : J(41) ; +{680.} NORPINIC + OH = C721O2 : 6.57D-12 ; +{681.} C721PAN + OH = C721OOH + CO + NO2 : 2.96D-12 ; +{682.} C721PAN = C721CO3 + NO2 : KBPAN ; +{683.} C721OOH + OH = C721O2 : 1.27D-11 ; +{684.} C721OOH = C721O + OH : J(41) ; +{685.} C721O = C722O2 : KDEC ; +{686.} C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; +{687.} C514O2 + NO = C514NO3 : KRO2NO*0.129 ; +{688.} C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; +{689.} C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; +{690.} C514O2 = C514O : 2.50D-13*RO2*0.6 ; +{691.} C514O2 = C514OH : 2.50D-13*RO2*0.2 ; +{692.} C514O2 = CO13C4CHO : 2.50D-13*RO2*0.2 ; +{693.} HCOCH2CO2H = HCOCH2O2 + HO2 : J(15) ; +{694.} OH + HCOCH2CO2H = HCOCH2O2 : 2.14D-11 ; +{695.} HCOCH2CO3H = HCOCH2O2 + OH : J(41)+J(15) ; +{696.} OH + HCOCH2CO3H = HCOCH2CO3 : 2.49D-11 ; +{697.} HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; +{698.} HCOCH2O2 + NO = NO2 + HCOCH2O : KRO2NO ; +{699.} HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; +{700.} HCOCH2O2 = GLYOX : 2.00D-12*0.2*RO2 ; +{701.} HCOCH2O2 = HCOCH2O : 2.00D-12*0.6*RO2 ; +{702.} HCOCH2O2 = HOCH2CHO : 2.00D-12*0.2*RO2 ; +{703.} C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; +{704.} OH + C3PAN2 = GLYOX + CO + NO2 : 2.10D-11 ; +{705.} C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; +{706.} C621O2 + NO = C621O + NO2 : KRO2NO ; +{707.} C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; +{708.} C621O2 = C621O : 8.80D-13*RO2 ; +{709.} BIACETOOH = BIACETO + OH : J(41)+J(35) ; +{710.} OH + BIACETOOH = BIACETO2 : 1.90D-12*EXP(190/TEMP) ; +{711.} OH + BIACETOOH = CO23C3CHO + OH : 5.99D-12 ; +{712.} BIACETO = CH3CO3 + HCHO + CO : KDEC ; +{713.} BIACETOH = CH3CO3 + HOCH2CO3 : J(35) ; +{714.} OH + BIACETOH = CO23C3CHO + HO2 : 2.69D-12 ; +{715.} CO23C3CHO = CH3CO3 + CO + CO + HO2 : J(34) ; +{716.} CO23C3CHO = CH3CO3 + HCOCO : J(35) ; +{717.} NO3 + CO23C3CHO = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; +{718.} OH + CO23C3CHO = CH3CO3 + CO + CO : 1.23D-11 ; +{719.} HOCH2CO2H + OH = HCHO + HO2 : 2.73D-12 ; +{720.} HOCH2CO3H + OH = HOCH2CO3 : 6.19D-12 ; +{721.} HOCH2CO3H = HCHO + HO2 + OH : J(41) ; +{722.} PHAN + OH = HCHO + CO + NO2 : 1.12D-12 ; +{723.} PHAN = HOCH2CO3 + NO2 : KBPAN ; +{724.} CO23C4CHO = BIACETO2 + HO2 + CO : J(15) ; +{725.} CO23C4CHO = CH3CO3 + HCOCH2CO3 : J(35) ; +{726.} NO3 + CO23C4CHO = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; +{727.} OH + CO23C4CHO = CO23C4CO3 : 6.65D-11 ; +{728.} HCOCH2CHO = HCOCH2O2 + HO2 + CO : J(15)*2 ; +{729.} NO3 + HCOCH2CHO = HCOCH2CO3 + HNO3 : 2*KNO3AL*2.4 ; +{730.} OH + HCOCH2CHO = HCOCH2CO3 : 4.29D-11 ; +{731.} H3C2C4CO2H + OH = HMVKAO2 : 2.34D-11 ; +{732.} H3C2C4CO2H = HMVKAO2 + HO2 : J(22) ; +{733.} H3C2C4CO3H + OH = H3C2C4CO3 : 2.65D-11 ; +{734.} H3C2C4CO3H = HMVKAO2 + OH : J(41)+J(22) ; +{735.} H3C2C4PAN + OH = CO2H3CHO + CO + NO2 : 7.60D-12 ; +{736.} H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; +{737.} HMVKAOOH = HMVKAO + OH : J(41) ; +{738.} OH + HMVKAOOH = CO2H3CHO + OH : 5.77D-11 ; +{739.} HMVKANO3 = HMVKAO + NO2 : J(56)*0.91 ; +{740.} OH + HMVKANO3 = CO2H3CHO + NO2 : 2.23D-12 ; +{741.} HMVKAO = MGLYOX + HCHO + HO2 : KDEC ; +{742.} CO2H3CHO = MGLYOX + CO + HO2 + HO2 : J(15) ; +{743.} NO3 + CO2H3CHO = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; +{744.} OH + CO2H3CHO = CO2H3CO3 : 2.45D-11 ; +{745.} HO12CO3C4 = CH3CO3 + HOCH2CHO + HO2 : J(22) ; +{746.} OH + HO12CO3C4 = BIACETOH + HO2 : 1.88D-11 ; +{747.} CO23C4CO3H = BIACETO2 + OH : J(41)+J(15) ; +{748.} OH + CO23C4CO3H = CO23C4CO3 : 4.23D-12 ; +{749.} C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; +{750.} OH + C5PAN9 = CO23C3CHO + CO + NO2 : 3.12D-13 ; +{751.} C312COCO3H + OH = C312COCO3 : 1.63D-11 ; +{752.} C312COCO3H = CHOCOCH2O2 + OH : J(41)+J(34) ; +{753.} C312COPAN + OH = C33CO + CO + NO2 : 1.27D-11 ; +{754.} C312COPAN = C312COCO3 + NO2 : KBPAN ; +{755.} ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41D-11 ; +{756.} ALCOCH2OOH = CHOCOCH2O + OH : J(41)+J(34) ; +{757.} CHOCOCH2O = HCHO + HCOCO : KDEC ; +{758.} NC72OOH + OH = NC72O2 : 1.85D-11 ; +{759.} NC72OOH = NC72O + OH : J(41) ; +{760.} NC72O = NC61CO3 : KDEC ; +{761.} C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; +{762.} C813O2 + NO = C813NO3 : KRO2NO*0.104 ; +{763.} C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; +{764.} C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; +{765.} C813O2 = C813O : 6.70D-15*RO2*0.7 ; +{766.} C813O2 = C813OH : 6.70D-15*RO2*0.3 ; +{767.} C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; +{768.} C722O2 + NO = C722O + NO2 : KRO2NO ; +{769.} C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; +{770.} C722O2 = C722O : 6.70D-15*RO2 ; +{771.} C514OOH + OH = CO13C4CHO + OH : 1.10D-10 ; +{772.} C514OOH = C514O + OH : J(41)+J(15)*2 ; +{773.} C514NO3 + OH = CO13C4CHO + NO2 : 4.33D-11 ; +{774.} C514NO3 = C514O + NO2 : J(54)+J(15)*2 ; +{775.} C514O = CO13C4CHO + HO2 : 1.80D-14*EXP(-260/TEMP)*O2 ; +{776.} C514OH + OH = CO13C4CHO + HO2 : 6.99D-11 ; +{777.} C514OH = C514O + HO2 : J(15)*2 ; +{778.} HCOCH2OOH + OH = GLYOX + OH : 2.91D-11 ; +{779.} HCOCH2OOH + OH = HCOCH2O2 : 1.90D-12*EXP(190/TEMP) ; +{780.} HCOCH2OOH = HCOCH2O + OH : J(41) ; +{781.} HCOCH2OOH = HO2 + CO + HCHO + OH : J(15) ; +{782.} HCOCH2O = HCHO + CO + HO2 : KDEC ; +{783.} GLYOX = CO + CO + H2 : J(31) ; +{784.} GLYOX = CO + CO + HO2 + HO2 : J(33) ; +{785.} GLYOX = HCHO + CO : J(32) ; +{786.} NO3 + GLYOX = HCOCO + HNO3 : KNO3AL ; +{787.} OH + GLYOX = HCOCO : 3.1D-12*EXP(340/TEMP) ; +{788.} HOCH2CHO + NO3 = HOCH2CO3 + HNO3 : KNO3AL ; +{789.} HOCH2CHO + OH = GLYOX + HO2 : 1.00D-11*0.200 ; +{790.} HOCH2CHO + OH = HOCH2CO3 : 1.00D-11*0.800 ; +{791.} HOCH2CHO = HO2 + HCHO + HO2 + CO : J(15) ; +{792.} C621OOH + OH = C621O2 : 1.00D-10 ; +{793.} C621OOH = C621O + OH : J(41)+J(22) ; +{794.} C621O = HCHO + H1C23C4CHO + HO2 : KDEC ; +{795.} HCOCO = CO + CO + HO2 : 7.00D11*EXP(-3160/TEMP)+5.00D-12*O2 ; +{796.} HCOCO = CO + OH : 5.00D-12*O2*3.2*(1-EXP(-550/TEMP)) ; +{797.} HCOCO = HCOCO3 : 5.00D-12*O2*3.2*EXP(-550/TEMP) ; +{798.} CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; +{799.} CO2H3CO3 + HO2 = MGLYOX + HO2 + OH : KAPHO2*0.44 ; +{800.} CO2H3CO3 + NO = MGLYOX + HO2 + NO2 : KAPNO ; +{801.} CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; +{802.} CO2H3CO3 + NO3 = MGLYOX + HO2 + NO2 : KRO2NO3*1.74 ; +{803.} CO2H3CO3 = MGLYOX + HO2 : 1.00D-11*RO2 ; +{804.} C33CO + OH = CO + CO + CO + HO2 : 5.77D-11 ; +{805.} C33CO = CO + HO2 + CO + CO + HO2 : J(15)*2 ; +{806.} NC61CO3 + HO2 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; +{807.} NC61CO3 + HO2 = NC61CO3H : KAPHO2*0.56 ; +{808.} NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; +{809.} NC61CO3 + NO2 = NC6PAN1 : KFPAN ; +{810.} NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; +{811.} NC61CO3 = CO235C5CHO + NO2 : 1.00D-11*RO2 ; +{812.} C813OOH + OH = C813O2 : 1.86D-11 ; +{813.} C813OOH = C813O + OH : J(41)+J(34) ; +{814.} C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82D-12 ; +{815.} C813NO3 = C813O + NO2 : J(55)+J(34) ; +{816.} C813O = CH3COCH3 + C516O2 : KDEC ; +{817.} C813OH + OH = C813O : 1.75D-11 ; +{818.} C813OH = C813O + HO2 : J(34) ; +{819.} C722OOH + OH = C722O2 : 3.31D-11 ; +{820.} C722OOH = C722O + OH : J(41) ; +{821.} C722O = CH3COCH3 + C44O2 : KDEC ; +{822.} H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; +{823.} H1C23C4CHO + OH = H1C23C4CO3 : 2.37D-11 ; +{824.} H1C23C4CHO = H1C23C4O2 + CO + HO2 : J(15) ; +{825.} H1C23C4CHO = HCOCH2CO3 + HOCH2CO3 : J(35) ; +{826.} HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; +{827.} HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; +{828.} HCOCO3 + HO2 = HO2 + CO + OH : KAPHO2*0.44 ; +{829.} HCOCO3 + NO = HO2 + CO + NO2 : KAPNO ; +{830.} HCOCO3 + NO2 = HO2 + CO + NO3 : KFPAN ; +{831.} HCOCO3 + NO3 = HO2 + CO + NO2 : KRO2NO3*1.74 ; +{832.} HCOCO3 = CO + HO2 : 1.00D-11*0.7*RO2 ; +{833.} HCOCO3 = HCOCO2H : 1.00D-11*0.3*RO2 ; +{834.} CO2H3CO3H = CH3CO3 + HO2 + HCOCO3H : J(22) ; +{835.} CO2H3CO3H = MGLYOX + HO2 + OH : J(41) ; +{836.} OH + CO2H3CO3H = CO2H3CO3 : 7.34D-12 ; +{837.} C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; +{838.} OH + C4PAN6 = MGLYOX + CO + NO2 : 3.74D-12 ; +{839.} NC61CO3H + OH = NC61CO3 : 1.68D-11 ; +{840.} NC61CO3H = CO235C5CHO + NO2 + OH : J(41) ; +{841.} NC6PAN1 + OH = CO235C5CHO + CO + NO2 + NO2 : 1.32D-11 ; +{842.} NC6PAN1 = NC61CO3 + NO2 : KBPAN ; +{843.} CO13C3CO2H + OH = HCOCH2CO3 : 6.69D-11 ; +{844.} CO13C3CO2H = HCOCH2CO3 + HO2 : J(34)+J(15) ; +{845.} C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; +{846.} C516O2 + NO = C516O + NO2 : KRO2NO ; +{847.} C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; +{848.} C516O2 = C516O : 8.8D-13*RO2 ; +{849.} C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; +{850.} C44O2 + NO = C44O + NO2 : KRO2NO ; +{851.} C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; +{852.} C44O2 = C44O : 8.80D-13*RO2 ; +{853.} H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; +{854.} H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; +{855.} H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; +{856.} H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; +{857.} H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; +{858.} H1C23C4CO3 = H1C23C4O2 : 1.00D-11*RO2 ; +{859.} H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; +{860.} H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; +{861.} H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; +{862.} H1C23C4O2 = H1C23C4O : 2.00D-12*RO2 ; +{863.} HCOCO2H = HO2 + HO2 + CO : J(34) ; +{864.} OH + HCOCO2H = CO + HO2 : 1.23D-11 ; +{865.} HCOCO3H = HO2 + CO + OH : J(41)+J(15) ; +{866.} OH + HCOCO3H = HCOCO3 : 1.58D-11 ; +{867.} C516OOH = C516O + OH : J(22)+J(41) ; +{868.} OH + C516OOH = C516O2 + OH : 3.38D-11 ; +{869.} C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; +{870.} C44OOH + OH = C44O2 : 7.46D-11 ; +{871.} C44OOH = C44O + OH : J(41) ; +{872.} C44O = HCOCH2CHO + HO2 : KDEC ; +{873.} HC23C4CO3H + OH = H1C23C4CO3 : 6.55D-12 ; +{874.} HC23C4CO3H = H1C23C4O2 + OH : J(41)+J(35) ; +{875.} H1C23C4PAN + OH = H1CO23CHO + CO + NO2 : 2.92D-12 ; +{876.} H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; +{877.} H1C23C4OOH + OH = H1C23C4O2 : 9.61D-12 ; +{878.} H1C23C4OOH = H1C23C4O + OH : J(41)+J(35) ; +{879.} H1C23C4O = HCHO + CO + HOCH2CO3 : KDEC ; +{880.} H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44D-11 ; +{881.} H1CO23CHO = CO + CO + HOCH2CO3 + HO2 : J(34)+J(35) ; + + +## reactions that get species from MCM to PRAM: +{882.} APINAO2 = APh_RO2_O5 : 1.0 ; +{883.} APINBO2 = APh_RO2_O5 : 1.0 ; +{884.} APINCO2 = APh_RO2_O5 : 1.0 ; +{885.} ##C920O2 = C9Ah_RO2_O6 : 1.0 ; +{886.} C89CO3 = C9Ao_RO2_O6 : 1.0 ; +{887.} C96CO3 = APo_RO2_O6 : 1.0 ; +{888.} ##C922O2 = C9Ah_RO2_O6 : 1.0 ; +{889.} ##C98O2 = C9Ah_RO2_O7 : 1.0 ; +{890.} C109O2 = APo_RO2_O6 : 1.0 ; +{891.} C921O2 = APo_RO2_O7 : 1.0 ; +{892.} ##C97O2 = C9Ao_RO2_O7 : 1.0 ; +{893.} C107O2 = APo_RO2_O6 : 1.0 ; +{894.} ##C85CO3 = C9Ao_RO2_O6 : 1.0 ; +{895.} ##C811CO3 = C9Ao_RO2_O7 : 1.0 ; +{896.} C108O2 = APh_RO2_O7 : 1.0 ; +{897.} ##C96O2 = C9Ah_RO2_O5 : 1.0 ; +{898.} ##C920CO3 = APo_RO2_O7 : 1.0 ; +{899.} PINALO2 = APo_RO2_O6 : 1.0 ; +{900.} C106O2 = APo_RO2_O7 : 1.0 ; +{901.} APINAO = PINAL + HO2 : KDEC*0.95 ; +{902.} APINAO = APh_RO2_O4 : KDEC*0.05 ; +{903.} APINBO = PINAL + HO2 : KDEC*0.95 ; +{904.} APINBO = APh_RO2_O4 : KDEC*0.05 ; +{905.} APINCO = CH3COCH3 + C720O2 : KDEC*0.95 ; +{906.} APINCO = APh_RO2_O4 : KDEC*0.05 ; +{907.} ##C920O = C921O2 : 4.20D+10*EXP(-3523/TEMP)*0.95 ; +{908.} ##C920O = C9Ah_RO2_O5 : 4.20D+10*EXP(-3523/TEMP)*0.05 ; +{909.} ##C89CO2 = C811CO3 : KDEC*0.80*0.95 ; +{910.} ##C89CO2 = C89O2 : KDEC*0.20*0.95 ; +{911.} ##C89CO2 = C9Ao_RO2_O5 : KDEC*0.05 ; +{912.} ##C96co3 -> has no alkoxy in MCM! +{913.} ##C922O = CH3COCH3 + C621O2 : KDEC*0.95 ; +{914.} ##C922O = C9Ah_RO2_O7 : KDEC*0.05 ; +{915.} ##C98O = C614O2 + CH3COCH3 : KDEC*0.95 ; +{916.} ##C98O = C9Ah_RO2_O6 : KDEC*0.05 ; +{917.} ##C109O = C89CO3 + HCHO : KDEC*0.80*0.95 ; +{918.} ##C109O = C920CO3 : KDEC*0.20*0.95 ; +{919.} ##C109O = APo_RO2_O5 : KDEC*0.05 ; +{920.} ##C921O = C922O2 : KDEC*0.95 ; +{921.} ##C921O = C9Ah_RO2_O6 : KDEC*0.95 ; +{922.} ##C97O = C98O2 : KDEC*0.95 ; +{923.} ##C97O = C9Ao_RO2_O5 : KDEC*0.05 ; +{924.} C107O = C108O2 : KDEC*0.95 ; +{925.} C107O = APo_RO2_O5 : KDEC*0.05 ; +{926.} ##C85CO3 -> has no alkoxy in MCM! +{927.} ##C811CO3 -> has no alkoxy in MCM! +{928.} C108O = C717O2 + CH3COCH3 : KDEC*0.95 ; +{929.} C108O = APo_RO2_O6 : KDEC*0.05 ; +{930.} ##C96O = C97O2 : 4.20D+10*EXP(-3523/TEMP)*0.95 ; +{931.} ##C96O = C9Ah_RO2_O4 : 4.20D+10*EXP(-3523/TEMP)*0.05 ; +{932.} ##C920CO3 -> has no alkoxy in MCM! +{933.} PINALO = C106O2 : KDEC*0.95 ; +{934.} PINALO = APo_RO2_O5 : KDEC*0.05 ; +{935.} C106O = C716O2 + CH3COCH3 : KDEC*0.95 ; +{936.} C106O = APo_RO2_O6 : KDEC*0.05 ; + + +##Autoxidation: RO2 -> H-shift + O2 addition -> RO2 +{936.} APo_RO2_O4 = APo_RO2_O6 : 0.150745560016271; +{937.} APo_RO2_O6 = APo_RO2_O8 : 1.50745560016271; +{938.} APo_RO2_O8 = APo_RO2_O10 : 0.251242600027118; +{939.} APo_RO2_O10 = APo_RO2_O12 : 0.150745560016271; +{940.} APo_RO2_O5 = APo_RO2_O7 : 1.50745560016271; +{941.} APo_RO2_O7 = APo_RO2_O9 : 0.753727800081354; +{942.} APo_RO2_O9 = APo_RO2_O11 : 0.150745560016271; +{943.} APo_RO2_O11 = APo_RO2_O13 : 0.015074556001627; +{944.} APh_RO2_O6 = APh_RO2_O8 : 0.075372780008136; +{945.} APh_RO2_O8 = APh_RO2_O10 : 0.003768639000407; +{946.} APh_RO2_O5 = APh_RO2_O7 : 0.251242600027118; +{947.} APh_RO2_O7 = APh_RO2_O9 : 0.075372780008136; + +##Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 +{948.} APo_RO2_O8 + NO = APo_O6_NO3 : KRO2NO*0.027 ; +{949.} APo_RO2_O10 + NO = APo_O8_NO3 : KRO2NO*0.072 ; +{950.} APo_RO2_O12 + NO = APo_O10_NO3 : KRO2NO*0.126 ; +{951.} APo_RO2_O14 + NO = APo_O12_NO3 : KRO2NO*0.18 ; +{952.} APo_RO2_O7 + NO = APo_O5_NO3 : KRO2NO*0.016 ; +{953.} APo_RO2_O9 + NO = APo_O7_NO3 : KRO2NO*0.036 ; +{954.} APo_RO2_O11 + NO = APo_O9_NO3 : KRO2NO*0.09 ; +{955.} APo_RO2_O13 + NO = APo_O11_NO3 : KRO2NO*0.18 ; +{956.} APh_RO2_O6 + NO = APh_O4_NO3 : KRO2NO*0.018 ; +{957.} APh_RO2_O8 + NO = APh_O6_NO3 : KRO2NO*0.054 ; +{958.} APh_RO2_O10 + NO = APh_O8_NO3 : KRO2NO*0.18 ; +{959.} APh_RO2_O7 + NO = APh_O5_NO3 : KRO2NO*0.036 ; +{960.} APh_RO2_O9 + NO = APh_O7_NO3 : KRO2NO*0.09 ; + +##Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO +{961.} APo_RO2_O6 + NO = APo_RO_O5 + NO2 : KRO2NO*1 ; +{962.} APo_RO2_O8 + NO = APo_RO_O7 + NO2 : KRO2NO*0.85 ; +{963.} APo_RO2_O10 + NO = APo_RO_O9 + NO2 : KRO2NO*0.6 ; +{964.} APo_RO2_O12 + NO = APo_RO_O11 + NO2 : KRO2NO*0.3 ; +{965.} APo_RO2_O5 + NO = APo_RO_O4 + NO2 : KRO2NO*1 ; +{966.} APo_RO2_O7 + NO = APo_RO_O6 + NO2 : KRO2NO*0.9 ; +{967.} APo_RO2_O9 + NO = APo_RO_O8 + NO2 : KRO2NO*0.8 ; +{968.} APo_RO2_O11 + NO = APo_RO_O10 + NO2 : KRO2NO*0.5 ; +{969.} APh_RO2_O6 + NO = APh_RO_O5 + NO2 : KRO2NO*0.9 ; +{970.} APh_RO2_O8 + NO = APh_RO_O7 + NO2 : KRO2NO*0.7 ; +{971.} APh_RO2_O5 + NO = APh_RO_O4 + NO2 : KRO2NO*1 ; +{972.} APh_RO2_O7 + NO = APh_RO_O6 + NO2 : KRO2NO*0.8 ; +{973.} APh_RO2_O9 + NO = APh_RO_O8 + NO2 : KRO2NO*0.5 ; + +##Peroxy radicals reacting with NO to form RCHO: -> RO2 + NO -> RCHO + NO2 + HO2 +##more detailed RO2 + NO -> RO + NO2; fast addition of O2 then: RCHO + HO2 +{974.} APo_RO2_O8 + NO = APo_O6_O + NO2 + HO2 : KRO2NO*0.063 ; +{975.} APo_RO2_O10 + NO = APo_O8_O + NO2 + HO2 : KRO2NO*0.168 ; +{976.} APo_RO2_O12 + NO = APo_O10_O + NO2 + HO2 : KRO2NO*0.294 ; +{977.} APo_RO2_O14 + NO = APo_O12_O + NO2 + HO2 : KRO2NO*0.42 ; +{978.} APo_RO2_O7 + NO = APo_O5_O + NO2 + HO2 : KRO2NO*0.042 ; +{979.} APo_RO2_O9 + NO = APo_O7_O + NO2 + HO2 : KRO2NO*0.084 ; +{980.} APo_RO2_O11 + NO = APo_O9_O + NO2 + HO2 : KRO2NO*0.21 ; +{981.} APo_RO2_O13 + NO = APo_O11_O + NO2 + HO2 : KRO2NO*0.42 ; +{982.} APh_RO2_O6 + NO = APh_O4_O + NO2 + HO2 : KRO2NO*0.042 ; +{983.} APh_RO2_O8 + NO = APh_O6_O + NO2 + HO2 : KRO2NO*0.126 ; +{984.} APh_RO2_O10 + NO = APh_O8_O + NO2 + HO2 : KRO2NO*0.42 ; +{985.} APh_RO2_O7 + NO = APh_O5_O + NO2 + HO2 : KRO2NO*0.084 ; +{986.} APh_RO2_O9 + NO = APh_O7_O + NO2 + HO2 : KRO2NO*0.21 ; + +##Peroxy radicals reacting with NO to form fragmentation products: -> RO2 + NO -> fragm products +##more detailed RO2 + NO -> RO + NO2 -> fragm; +{987.} APo_RO2_O8 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.06 ; +{988.} APo_RO2_O10 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.16 ; +{989.} APo_RO2_O12 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.28 ; +{990.} APo_RO2_O14 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.4 ; +{991.} APo_RO2_O7 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.04 ; +{992.} APo_RO2_O9 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.08 ; +{993.} APo_RO2_O11 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.2 ; +{994.} APo_RO2_O13 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.4 ; +{995.} APh_RO2_O6 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.04 ; +{996.} APh_RO2_O8 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.12 ; +{997.} APh_RO2_O10 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.4 ; +{998.} APh_RO2_O7 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.08 ; +{999.} APh_RO2_O9 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.2 ; + +##RO fragmentation: RO -> fragdummy + +##RO2 formation from RO: RO -> RO2 (#O -> #O+2 +{1000.} APo_RO_O2 = APo_RO2_O4 : KDEC*1.0; +{1001.} APo_RO_O4 = APo_RO2_O6 : KDEC*1.0; +{1002.} APo_RO_O6 = APo_RO2_O8 : KDEC*1.0; +{1003.} APo_RO_O8 = APo_RO2_O10 : KDEC*1.0; +{1004.} APo_RO_O10 = APo_RO2_O12 : KDEC*1.0; +{1005.} APo_RO_O12 = APo_RO2_O14 : KDEC*1.0; +{1006.} APo_RO_O3 = APo_RO2_O5 : KDEC*1.0; +{1007.} APo_RO_O5 = APo_RO2_O7 : KDEC*1.0; +{1008.} APo_RO_O7 = APo_RO2_O9 : KDEC*1.0; +{1009.} APo_RO_O9 = APo_RO2_O11 : KDEC*1.0; +{1010.} APo_RO_O11 = APo_RO2_O13 : KDEC*1.0; +{1011.} APh_RO_O4 = APh_RO2_O6 : KDEC*1.0; +{1012.} APh_RO_O6 = APh_RO2_O8 : KDEC*1.0; +{1013.} APh_RO_O8 = APh_RO2_O10 : KDEC*1.0; +{1014.} APh_RO_O5 = APh_RO2_O7 : KDEC*1.0; +{1015.} APh_RO_O7 = APh_RO2_O9 : KDEC*1.0; + +##Closed shell formation from RO: RO -> R=O (#H -> #H-1 + +##RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O + +##RO2 undergoing H-shift and forming carbonyl radical (RC=O*) +##(RC=O*) undergoing CO scission and adding O2 to from C_RO2 again: +##RO2 -> C_RO2 + +##Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH +{1016.} APo_RO2_O4 + HO2 = APo_O2_OOH : KRO2HO2*1.0 ; +{1017.} APo_RO2_O6 + HO2 = APo_O4_OOH : KRO2HO2*1.0 ; +{1018.} APo_RO2_O8 + HO2 = APo_O6_OOH : KRO2HO2*1.0 ; +{1019.} APo_RO2_O10 + HO2 = APo_O8_OOH : KRO2HO2*1.0 ; +{1020.} APo_RO2_O12 + HO2 = APo_O10_OOH : KRO2HO2*1.0 ; +{1021.} APo_RO2_O14 + HO2 = APo_O12_OOH : KRO2HO2*1.0 ; +{1022.} APo_RO2_O5 + HO2 = APo_O3_OOH : KRO2HO2*1.0 ; +{1023.} APo_RO2_O7 + HO2 = APo_O5_OOH : KRO2HO2*1.0 ; +{1024.} APo_RO2_O9 + HO2 = APo_O7_OOH : KRO2HO2*1.0 ; +{1025.} APo_RO2_O11 + HO2 = APo_O9_OOH : KRO2HO2*1.0 ; +{1026.} APo_RO2_O13 + HO2 = APo_O11_OOH : KRO2HO2*1.0 ; +{1027.} APh_RO2_O6 + HO2 = APh_O4_OOH : KRO2HO2*1.0 ; +{1028.} APh_RO2_O8 + HO2 = APh_O6_OOH : KRO2HO2*1.0 ; +{1029.} APh_RO2_O10 + HO2 = APh_O8_OOH : KRO2HO2*1.0 ; +{1030.} APh_RO2_O5 + HO2 = APh_O3_OOH : KRO2HO2*1.0 ; +{1031.} APh_RO2_O7 + HO2 = APh_O5_OOH : KRO2HO2*1.0 ; +{1032.} APh_RO2_O9 + HO2 = APh_O7_OOH : KRO2HO2*1.0 ; + +##RO2 reacting with HO2 forming RO + O2 + OH: +##RO2* + HO2 -> RO* + O2 + OH + +##RO2 reacting with sum of RO2s forming ROH by O removal and H addition: +##RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) +{1033.} APo_RO2_O4 = APo_O1_2OH : RO2*1e-12*0.2 ; +{1034.} APo_RO2_O6 = APo_O3_2OH : RO2*5e-12*0.2 ; +{1035.} APo_RO2_O8 = APo_O5_2OH : RO2*7e-12*0.2 ; +{1036.} APo_RO2_O10 = APo_O7_2OH : RO2*9e-12*0.4 ; +{1037.} APo_RO2_O12 = APo_O9_2OH : RO2*1e-11*0.3 ; +{1038.} APo_RO2_O14 = APo_O11_2OH : RO2*1e-11*0.5 ; +{1039.} APo_RO2_O5 = APo_O2_2OH : RO2*5e-12*0.2 ; +{1040.} APo_RO2_O7 = APo_O4_2OH : RO2*5e-12*0.2 ; +{1041.} APo_RO2_O9 = APo_O6_2OH : RO2*8e-12*0.4 ; +{1042.} APo_RO2_O11 = APo_O8_2OH : RO2*1e-11*0.5 ; +{1043.} APo_RO2_O13 = APo_O10_2OH : RO2*1e-11*0.4 ; +{1044.} APh_RO2_O6 = APh_O3_2OH : RO2*5e-12*0.2 ; +{1045.} APh_RO2_O8 = APh_O5_2OH : RO2*1e-11*0.3 ; +{1046.} APh_RO2_O10 = APh_O7_2OH : RO2*1e-11*0.5 ; +{1047.} APh_RO2_O5 = APh_O2_2OH : RO2*5e-12*0.2 ; +{1048.} APh_RO2_O7 = APh_O4_2OH : RO2*8e-12*0.2 ; +{1049.} APh_RO2_O9 = APh_O6_2OH : RO2*1e-11*0.4 ; + +##RO2 reacting with sum of RO2s forming alkoxy radical by O removal: +##RO2* + sum(RO2) -> RO* +{1050.} APo_RO2_O4 = APo_RO_O3 : RO2*1e-12*0.6; +{1051.} APo_RO2_O6 = APo_RO_O5 : RO2*5e-12*0.6; +{1052.} APo_RO2_O8 = APo_RO_O7 : RO2*7e-12*0.4; +{1053.} APo_RO2_O10 = APo_RO_O9 : RO2*9e-12*0.2; +{1054.} APo_RO2_O12 = APo_RO_O11 : RO2*1e-11*0.2; +{1055.} APo_RO2_O5 = APo_RO_O4 : RO2*5e-12*0.6; +{1056.} APo_RO2_O7 = APo_RO_O6 : RO2*5e-12*0.6; +{1057.} APo_RO2_O9 = APo_RO_O8 : RO2*8e-12*0.4; +{1058.} APo_RO2_O11 = APo_RO_O10 : RO2*1e-11*0.2; +{1059.} APo_RO2_O13 = APo_RO_O12 : RO2*1e-11*0.2; +{1060.} APh_RO2_O6 = APh_RO_O5 : RO2*5e-12*0.6; +{1061.} APh_RO2_O8 = APh_RO_O7 : RO2*1e-11*0.4; +{1062.} APh_RO2_O5 = APh_RO_O4 : RO2*5e-12*0.6; +{1063.} APh_RO2_O7 = APh_RO_O6 : RO2*8e-12*0.6; +{1064.} APh_RO2_O9 = APh_RO_O8 : RO2*1e-11*0.2; + +##RO2 reacting with sum of RO2s forming R=O by OH removal: +##RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) +{1065.} APo_RO2_O4 = APo_O2_O : RO2*1e-12*0.2 ; +{1066.} APo_RO2_O6 = APo_O4_O : RO2*5e-12*0.2 ; +{1067.} APo_RO2_O8 = APo_O6_O : RO2*7e-12*0.4 ; +{1068.} APo_RO2_O10 = APo_O8_O : RO2*9e-12*0.4 ; +{1069.} APo_RO2_O12 = APo_O10_O : RO2*1e-11*0.5 ; +{1070.} APo_RO2_O14 = APo_O12_O : RO2*1e-11*0.5 ; +{1071.} APo_RO2_O5 = APo_O3_O : RO2*5e-12*0.2 ; +{1072.} APo_RO2_O7 = APo_O5_O : RO2*5e-12*0.2 ; +{1073.} APo_RO2_O9 = APo_O7_O : RO2*8e-12*0.2 ; +{1074.} APo_RO2_O11 = APo_O9_O : RO2*1e-11*0.3 ; +{1075.} APo_RO2_O13 = APo_O11_O : RO2*1e-11*0.4 ; +{1076.} APh_RO2_O6 = APh_O4_O : RO2*5e-12*0.2 ; +{1077.} APh_RO2_O8 = APh_O6_O : RO2*1e-11*0.3 ; +{1078.} APh_RO2_O10 = APh_O8_O : RO2*1e-11*0.5 ; +{1079.} APh_RO2_O5 = APh_O3_O : RO2*5e-12*0.2 ; +{1080.} APh_RO2_O7 = APh_O5_O : RO2*8e-12*0.2 ; +{1081.} APh_RO2_O9 = APh_O7_O : RO2*1e-11*0.4 ; + +##RO2 dimer formation: RO2 + RO2" -> ROOR" +## ROOR formation: APo_RO2_O4 +{1082.} APo_RO2_O4 + APo_RO2_O4 = APoO3_APoO3 : 1e-13*1.0 ; +{1083.} APo_RO2_O4 + APo_RO2_O6 = APoO3_APoO5 : 1e-13*1.0 ; +{1084.} APo_RO2_O4 + APo_RO2_O8 = APoO3_APoO7 : 1e-13*1.0 ; +{1085.} APo_RO2_O4 + APo_RO2_O10 = APoO3_APoO9 : 1e-13*1.0 ; +{1086.} APo_RO2_O4 + APo_RO2_O12 = APoO3_APoO11 : 1e-13*1.0 ; +{1087.} APo_RO2_O4 + APo_RO2_O14 = APoO3_APoO13 : 1e-13*1.0 ; +{1088.} APo_RO2_O4 + APo_RO2_O5 = APoO3_APoO4 : 1e-13*1.0 ; +{1089.} APo_RO2_O4 + APo_RO2_O7 = APoO3_APoO6 : 1e-13*1.0 ; +{1090.} APo_RO2_O4 + APo_RO2_O9 = APoO3_APoO8 : 1e-13*1.0 ; +{1091.} APo_RO2_O4 + APo_RO2_O11 = APoO3_APoO10 : 1e-13*1.0 ; +{1092.} APo_RO2_O4 + APo_RO2_O13 = APoO3_APoO12 : 1e-13*1.0 ; +{1093.} APo_RO2_O4 + APh_RO2_O4 = APoO3_APhO3 : 1e-13*1.0 ; +{1094.} APo_RO2_O4 + APh_RO2_O6 = APoO3_APhO5 : 1e-13*1.0 ; +{1095.} APo_RO2_O4 + APh_RO2_O8 = APoO3_APhO7 : 1e-13*1.0 ; +{1096.} APo_RO2_O4 + APh_RO2_O10 = APoO3_APhO9 : 1e-13*1.0 ; +{1097.} APo_RO2_O4 + APh_RO2_O5 = APoO3_APhO4 : 1e-13*1.0 ; +{1098.} APo_RO2_O4 + APh_RO2_O7 = APoO3_APhO6 : 1e-13*1.0 ; +{1099.} APo_RO2_O4 + APh_RO2_O9 = APoO3_APhO8 : 1e-13*1.0 ; +{1100.} APo_RO2_O4 + NC101O2 = APoO3_NC101 : 1e-13*1.0 ; +{1101.} APo_RO2_O4 + APINAO2 = APoO3_APA : 1e-13*1.0 ; +{1102.} APo_RO2_O4 + APINBO2 = APoO3_APB : 1e-13*1.0 ; +{1103.} APo_RO2_O4 + C920O2 = APoO3_C920 : 1e-13*1.0 ; +{1104.} APo_RO2_O4 + NAPINAO2 = APoO3_APNA : 1e-13*1.0 ; +{1105.} APo_RO2_O4 + C89CO3 = APoO3_C89C : 1e-13*1.0 ; +{1106.} APo_RO2_O4 + C96CO3 = APoO3_C96C : 1e-13*1.0 ; +{1107.} APo_RO2_O4 + C922O2 = APoO3_C922 : 1e-13*1.0 ; +{1108.} APo_RO2_O4 + C98O2 = APoO3_C98 : 1e-13*1.0 ; +{1109.} APo_RO2_O4 + C109O2 = APoO3_C109 : 1e-13*1.0 ; +{1110.} APo_RO2_O4 + C921O2 = APoO3_C921 : 1e-13*1.0 ; +{1111.} APo_RO2_O4 + NC102O2 = APoO3_NC102 : 1e-13*1.0 ; +{1112.} APo_RO2_O4 + C97O2 = APoO3_C97 : 1e-13*1.0 ; +{1113.} APo_RO2_O4 + C107O2 = APoO3_C107 : 1e-13*1.0 ; +{1114.} APo_RO2_O4 + C85CO3 = APoO3_C85C : 1e-13*1.0 ; +{1115.} APo_RO2_O4 + C811CO3 = APoO3_C811C : 1e-13*1.0 ; +{1116.} APo_RO2_O4 + C108O2 = APoO3_C108 : 1e-13*1.0 ; +{1117.} APo_RO2_O4 + C96O2 = APoO3_C96 : 1e-13*1.0 ; +{1118.} APo_RO2_O4 + NAPINBO2 = APoO3_APNB : 1e-13*1.0 ; +{1119.} APo_RO2_O4 + C920CO3 = APoO3_C920 : 1e-13*1.0 ; +{1120.} APo_RO2_O4 + PINALO2 = APoO3_PIN : 1e-13*1.0 ; +{1121.} APo_RO2_O4 + C106O2 = APoO3_C106 : 1e-13*1.0 ; +{1122.} APo_RO2_O4 + APINCO2 = APoO3_APC : 1e-13*1.0 ; +## ROOR formation: APo_RO2_O6 +{1123.} APo_RO2_O6 + APo_RO2_O6 = APoO5_APoO5 : 1e-13*1.0 ; +{1124.} APo_RO2_O6 + APo_RO2_O8 = APoO5_APoO7 : 1e-13*1.0 ; +{1125.} APo_RO2_O6 + APo_RO2_O10 = APoO5_APoO9 : 1e-13*1.0 ; +{1126.} APo_RO2_O6 + APo_RO2_O12 = APoO5_APoO11 : 1e-13*1.0 ; +{1127.} APo_RO2_O6 + APo_RO2_O14 = APoO5_APoO13 : 1e-13*1.0 ; +{1128.} APo_RO2_O6 + APo_RO2_O5 = APoO5_APoO4 : 1e-13*1.0 ; +{1129.} APo_RO2_O6 + APo_RO2_O7 = APoO5_APoO6 : 1e-13*1.0 ; +{1130.} APo_RO2_O6 + APo_RO2_O9 = APoO5_APoO8 : 1e-13*1.0 ; +{1131.} APo_RO2_O6 + APo_RO2_O11 = APoO5_APoO10 : 1e-13*1.0 ; +{1132.} APo_RO2_O6 + APo_RO2_O13 = APoO5_APoO12 : 1e-13*1.0 ; +{1133.} APo_RO2_O6 + APh_RO2_O4 = APoO5_APhO3 : 1e-13*1.0 ; +{1134.} APo_RO2_O6 + APh_RO2_O6 = APoO5_APhO5 : 1e-13*1.0 ; +{1135.} APo_RO2_O6 + APh_RO2_O8 = APoO5_APhO7 : 1e-13*1.0 ; +{1136.} APo_RO2_O6 + APh_RO2_O10 = APoO5_APhO9 : 1e-13*1.0 ; +{1137.} APo_RO2_O6 + APh_RO2_O5 = APoO5_APhO4 : 1e-13*1.0 ; +{1138.} APo_RO2_O6 + APh_RO2_O7 = APoO5_APhO6 : 1e-13*1.0 ; +{1139.} APo_RO2_O6 + APh_RO2_O9 = APoO5_APhO8 : 1e-13*1.0 ; +{1140.} APo_RO2_O6 + NC101O2 = APoO5_NC101 : 1e-13*1.0 ; +{1141.} APo_RO2_O6 + APINAO2 = APoO5_APA : 1e-13*1.0 ; +{1142.} APo_RO2_O6 + APINBO2 = APoO5_APB : 1e-13*1.0 ; +{1143.} APo_RO2_O6 + C920O2 = APoO5_C920 : 1e-13*1.0 ; +{1144.} APo_RO2_O6 + NAPINAO2 = APoO5_APNA : 1e-13*1.0 ; +{1145.} APo_RO2_O6 + C89CO3 = APoO5_C89C : 1e-13*1.0 ; +{1146.} APo_RO2_O6 + C96CO3 = APoO5_C96C : 1e-13*1.0 ; +{1147.} APo_RO2_O6 + C922O2 = APoO5_C922 : 1e-13*1.0 ; +{1148.} APo_RO2_O6 + C98O2 = APoO5_C98 : 1e-13*1.0 ; +{1149.} APo_RO2_O6 + C109O2 = APoO5_C109 : 1e-13*1.0 ; +{1150.} APo_RO2_O6 + C921O2 = APoO5_C921 : 1e-13*1.0 ; +{1151.} APo_RO2_O6 + NC102O2 = APoO5_NC102 : 1e-13*1.0 ; +{1152.} APo_RO2_O6 + C97O2 = APoO5_C97 : 1e-13*1.0 ; +{1153.} APo_RO2_O6 + C107O2 = APoO5_C107 : 1e-13*1.0 ; +{1154.} APo_RO2_O6 + C85CO3 = APoO5_C85C : 1e-13*1.0 ; +{1155.} APo_RO2_O6 + C811CO3 = APoO5_C811C : 1e-13*1.0 ; +{1156.} APo_RO2_O6 + C108O2 = APoO5_C108 : 1e-13*1.0 ; +{1157.} APo_RO2_O6 + C96O2 = APoO5_C96 : 1e-13*1.0 ; +{1158.} APo_RO2_O6 + NAPINBO2 = APoO5_APNB : 1e-13*1.0 ; +{1159.} APo_RO2_O6 + C920CO3 = APoO5_C920 : 1e-13*1.0 ; +{1160.} APo_RO2_O6 + PINALO2 = APoO5_PIN : 1e-13*1.0 ; +{1161.} APo_RO2_O6 + C106O2 = APoO5_C106 : 1e-13*1.0 ; +{1162.} APo_RO2_O6 + APINCO2 = APoO5_APC : 1e-13*1.0 ; +## ROOR formation: APo_RO2_O8 +{1163.} APo_RO2_O8 + APo_RO2_O8 = APoO7_APoO7 : 1.82e-12*1.0 ; +{1164.} APo_RO2_O8 + APo_RO2_O10 = APoO7_APoO9 : 1.82e-12*1.0 ; +{1165.} APo_RO2_O8 + APo_RO2_O12 = APoO7_APoO11 : 1.82e-12*1.0 ; +{1166.} APo_RO2_O8 + APo_RO2_O14 = APoO7_APoO13 : 1.82e-12*1.0 ; +{1167.} APo_RO2_O8 + APo_RO2_O5 = APoO7_APoO4 : 1.82e-12*1.0 ; +{1168.} APo_RO2_O8 + APo_RO2_O7 = APoO7_APoO6 : 1.82e-12*1.0 ; +{1169.} APo_RO2_O8 + APo_RO2_O9 = APoO7_APoO8 : 1.82e-12*1.0 ; +{1170.} APo_RO2_O8 + APo_RO2_O11 = APoO7_APoO10 : 1.82e-12*1.0 ; +{1171.} APo_RO2_O8 + APo_RO2_O13 = APoO7_APoO12 : 1.82e-12*1.0 ; +{1172.} APo_RO2_O8 + APh_RO2_O4 = APoO7_APhO3 : 1.82e-12*1.0 ; +{1173.} APo_RO2_O8 + APh_RO2_O6 = APoO7_APhO5 : 1.82e-12*1.0 ; +{1174.} APo_RO2_O8 + APh_RO2_O8 = APoO7_APhO7 : 1.82e-12*1.0 ; +{1175.} APo_RO2_O8 + APh_RO2_O10 = APoO7_APhO9 : 1.82e-12*1.0 ; +{1176.} APo_RO2_O8 + APh_RO2_O5 = APoO7_APhO4 : 1.82e-12*1.0 ; +{1177.} APo_RO2_O8 + APh_RO2_O7 = APoO7_APhO6 : 1.82e-12*1.0 ; +{1178.} APo_RO2_O8 + APh_RO2_O9 = APoO7_APhO8 : 1.82e-12*1.0 ; +{1179.} APo_RO2_O8 + NC101O2 = APoO7_NC101 : 1.82e-12*1.0 ; +{1180.} APo_RO2_O8 + APINAO2 = APoO7_APA : 1.82e-12*1.0 ; +{1181.} APo_RO2_O8 + APINBO2 = APoO7_APB : 1.82e-12*1.0 ; +{1182.} APo_RO2_O8 + C920O2 = APoO7_C920 : 1.82e-12*1.0 ; +{1183.} APo_RO2_O8 + NAPINAO2 = APoO7_APNA : 1.82e-12*1.0 ; +{1184.} APo_RO2_O8 + C89CO3 = APoO7_C89C : 1.82e-12*1.0 ; +{1185.} APo_RO2_O8 + C96CO3 = APoO7_C96C : 1.82e-12*1.0 ; +{1186.} APo_RO2_O8 + C922O2 = APoO7_C922 : 1.82e-12*1.0 ; +{1187.} APo_RO2_O8 + C98O2 = APoO7_C98 : 1.82e-12*1.0 ; +{1188.} APo_RO2_O8 + C109O2 = APoO7_C109 : 1.82e-12*1.0 ; +{1189.} APo_RO2_O8 + C921O2 = APoO7_C921 : 1.82e-12*1.0 ; +{1190.} APo_RO2_O8 + NC102O2 = APoO7_NC102 : 1.82e-12*1.0 ; +{1191.} APo_RO2_O8 + C97O2 = APoO7_C97 : 1.82e-12*1.0 ; +{1192.} APo_RO2_O8 + C107O2 = APoO7_C107 : 1.82e-12*1.0 ; +{1193.} APo_RO2_O8 + C85CO3 = APoO7_C85C : 1.82e-12*1.0 ; +{1194.} APo_RO2_O8 + C811CO3 = APoO7_C811C : 1.82e-12*1.0 ; +{1195.} APo_RO2_O8 + C108O2 = APoO7_C108 : 1.82e-12*1.0 ; +{1196.} APo_RO2_O8 + C96O2 = APoO7_C96 : 1.82e-12*1.0 ; +{1197.} APo_RO2_O8 + NAPINBO2 = APoO7_APNB : 1.82e-12*1.0 ; +{1198.} APo_RO2_O8 + C920CO3 = APoO7_C920 : 1.82e-12*1.0 ; +{1199.} APo_RO2_O8 + PINALO2 = APoO7_PIN : 1.82e-12*1.0 ; +{1200.} APo_RO2_O8 + C106O2 = APoO7_C106 : 1.82e-12*1.0 ; +{1201.} APo_RO2_O8 + APINCO2 = APoO7_APC : 1.82e-12*1.0 ; +## ROOR formation: APo_RO2_O10 +{1202.} APo_RO2_O10 + APo_RO2_O10 = APoO9_APoO9 : 3.72e-12*1.0 ; +{1203.} APo_RO2_O10 + APo_RO2_O12 = APoO9_APoO11 : 3.72e-12*1.0 ; +{1204.} APo_RO2_O10 + APo_RO2_O14 = APoO9_APoO13 : 3.72e-12*1.0 ; +{1205.} APo_RO2_O10 + APo_RO2_O5 = APoO9_APoO4 : 3.72e-12*1.0 ; +{1206.} APo_RO2_O10 + APo_RO2_O7 = APoO9_APoO6 : 3.72e-12*1.0 ; +{1207.} APo_RO2_O10 + APo_RO2_O9 = APoO9_APoO8 : 3.72e-12*1.0 ; +{1208.} APo_RO2_O10 + APo_RO2_O11 = APoO9_APoO10 : 3.72e-12*1.0 ; +{1209.} APo_RO2_O10 + APo_RO2_O13 = APoO9_APoO12 : 3.72e-12*1.0 ; +{1210.} APo_RO2_O10 + APh_RO2_O4 = APoO9_APhO3 : 3.72e-12*1.0 ; +{1211.} APo_RO2_O10 + APh_RO2_O6 = APoO9_APhO5 : 3.72e-12*1.0 ; +{1212.} APo_RO2_O10 + APh_RO2_O8 = APoO9_APhO7 : 3.72e-12*1.0 ; +{1213.} APo_RO2_O10 + APh_RO2_O10 = APoO9_APhO9 : 3.72e-12*1.0 ; +{1214.} APo_RO2_O10 + APh_RO2_O5 = APoO9_APhO4 : 3.72e-12*1.0 ; +{1215.} APo_RO2_O10 + APh_RO2_O7 = APoO9_APhO6 : 3.72e-12*1.0 ; +{1216.} APo_RO2_O10 + APh_RO2_O9 = APoO9_APhO8 : 3.72e-12*1.0 ; +{1217.} APo_RO2_O10 + NC101O2 = APoO9_NC101 : 3.72e-12*1.0 ; +{1218.} APo_RO2_O10 + APINAO2 = APoO9_APA : 3.72e-12*1.0 ; +{1219.} APo_RO2_O10 + APINBO2 = APoO9_APB : 3.72e-12*1.0 ; +{1220.} APo_RO2_O10 + C920O2 = APoO9_C920 : 3.72e-12*1.0 ; +{1221.} APo_RO2_O10 + NAPINAO2 = APoO9_APNA : 3.72e-12*1.0 ; +{1222.} APo_RO2_O10 + C89CO3 = APoO9_C89C : 3.72e-12*1.0 ; +{1223.} APo_RO2_O10 + C96CO3 = APoO9_C96C : 3.72e-12*1.0 ; +{1224.} APo_RO2_O10 + C922O2 = APoO9_C922 : 3.72e-12*1.0 ; +{1225.} APo_RO2_O10 + C98O2 = APoO9_C98 : 3.72e-12*1.0 ; +{1226.} APo_RO2_O10 + C109O2 = APoO9_C109 : 3.72e-12*1.0 ; +{1227.} APo_RO2_O10 + C921O2 = APoO9_C921 : 3.72e-12*1.0 ; +{1228.} APo_RO2_O10 + NC102O2 = APoO9_NC102 : 3.72e-12*1.0 ; +{1229.} APo_RO2_O10 + C97O2 = APoO9_C97 : 3.72e-12*1.0 ; +{1230.} APo_RO2_O10 + C107O2 = APoO9_C107 : 3.72e-12*1.0 ; +{1231.} APo_RO2_O10 + C85CO3 = APoO9_C85C : 3.72e-12*1.0 ; +{1232.} APo_RO2_O10 + C811CO3 = APoO9_C811C : 3.72e-12*1.0 ; +{1233.} APo_RO2_O10 + C108O2 = APoO9_C108 : 3.72e-12*1.0 ; +{1234.} APo_RO2_O10 + C96O2 = APoO9_C96 : 3.72e-12*1.0 ; +{1235.} APo_RO2_O10 + NAPINBO2 = APoO9_APNB : 3.72e-12*1.0 ; +{1236.} APo_RO2_O10 + C920CO3 = APoO9_C920 : 3.72e-12*1.0 ; +{1237.} APo_RO2_O10 + PINALO2 = APoO9_PIN : 3.72e-12*1.0 ; +{1238.} APo_RO2_O10 + C106O2 = APoO9_C106 : 3.72e-12*1.0 ; +{1239.} APo_RO2_O10 + APINCO2 = APoO9_APC : 3.72e-12*1.0 ; +## ROOR formation: APo_RO2_O12 +{1240.} APo_RO2_O12 + APo_RO2_O12 = APoO11_APoO11 : 5e-12*1.0 ; +{1241.} APo_RO2_O12 + APo_RO2_O14 = APoO11_APoO13 : 5e-12*1.0 ; +{1242.} APo_RO2_O12 + APo_RO2_O5 = APoO11_APoO4 : 5e-12*1.0 ; +{1243.} APo_RO2_O12 + APo_RO2_O7 = APoO11_APoO6 : 5e-12*1.0 ; +{1244.} APo_RO2_O12 + APo_RO2_O9 = APoO11_APoO8 : 5e-12*1.0 ; +{1245.} APo_RO2_O12 + APo_RO2_O11 = APoO11_APoO10 : 5e-12*1.0 ; +{1246.} APo_RO2_O12 + APo_RO2_O13 = APoO11_APoO12 : 5e-12*1.0 ; +{1247.} APo_RO2_O12 + APh_RO2_O4 = APoO11_APhO3 : 5e-12*1.0 ; +{1248.} APo_RO2_O12 + APh_RO2_O6 = APoO11_APhO5 : 5e-12*1.0 ; +{1249.} APo_RO2_O12 + APh_RO2_O8 = APoO11_APhO7 : 5e-12*1.0 ; +{1250.} APo_RO2_O12 + APh_RO2_O10 = APoO11_APhO9 : 5e-12*1.0 ; +{1251.} APo_RO2_O12 + APh_RO2_O5 = APoO11_APhO4 : 5e-12*1.0 ; +{1252.} APo_RO2_O12 + APh_RO2_O7 = APoO11_APhO6 : 5e-12*1.0 ; +{1253.} APo_RO2_O12 + APh_RO2_O9 = APoO11_APhO8 : 5e-12*1.0 ; +{1254.} APo_RO2_O12 + NC101O2 = APoO11_NC101 : 5e-12*1.0 ; +{1255.} APo_RO2_O12 + APINAO2 = APoO11_APA : 5e-12*1.0 ; +{1256.} APo_RO2_O12 + APINBO2 = APoO11_APB : 5e-12*1.0 ; +{1257.} APo_RO2_O12 + C920O2 = APoO11_C920 : 5e-12*1.0 ; +{1258.} APo_RO2_O12 + NAPINAO2 = APoO11_APNA : 5e-12*1.0 ; +{1259.} APo_RO2_O12 + C89CO3 = APoO11_C89C : 5e-12*1.0 ; +{1260.} APo_RO2_O12 + C96CO3 = APoO11_C96C : 5e-12*1.0 ; +{1261.} APo_RO2_O12 + C922O2 = APoO11_C922 : 5e-12*1.0 ; +{1262.} APo_RO2_O12 + C98O2 = APoO11_C98 : 5e-12*1.0 ; +{1263.} APo_RO2_O12 + C109O2 = APoO11_C109 : 5e-12*1.0 ; +{1264.} APo_RO2_O12 + C921O2 = APoO11_C921 : 5e-12*1.0 ; +{1265.} APo_RO2_O12 + NC102O2 = APoO11_NC102 : 5e-12*1.0 ; +{1266.} APo_RO2_O12 + C97O2 = APoO11_C97 : 5e-12*1.0 ; +{1267.} APo_RO2_O12 + C107O2 = APoO11_C107 : 5e-12*1.0 ; +{1268.} APo_RO2_O12 + C85CO3 = APoO11_C85C : 5e-12*1.0 ; +{1269.} APo_RO2_O12 + C811CO3 = APoO11_C811C : 5e-12*1.0 ; +{1270.} APo_RO2_O12 + C108O2 = APoO11_C108 : 5e-12*1.0 ; +{1271.} APo_RO2_O12 + C96O2 = APoO11_C96 : 5e-12*1.0 ; +{1272.} APo_RO2_O12 + NAPINBO2 = APoO11_APNB : 5e-12*1.0 ; +{1273.} APo_RO2_O12 + C920CO3 = APoO11_C920 : 5e-12*1.0 ; +{1274.} APo_RO2_O12 + PINALO2 = APoO11_PIN : 5e-12*1.0 ; +{1275.} APo_RO2_O12 + C106O2 = APoO11_C106 : 5e-12*1.0 ; +{1276.} APo_RO2_O12 + APINCO2 = APoO11_APC : 5e-12*1.0 ; +## ROOR formation: APo_RO2_O14 +{1277.} APo_RO2_O14 + APo_RO2_O14 = APoO13_APoO13 : 5e-12*1.0 ; +{1278.} APo_RO2_O14 + APo_RO2_O5 = APoO13_APoO4 : 5e-12*1.0 ; +{1279.} APo_RO2_O14 + APo_RO2_O7 = APoO13_APoO6 : 5e-12*1.0 ; +{1280.} APo_RO2_O14 + APo_RO2_O9 = APoO13_APoO8 : 5e-12*1.0 ; +{1281.} APo_RO2_O14 + APo_RO2_O11 = APoO13_APoO10 : 5e-12*1.0 ; +{1282.} APo_RO2_O14 + APo_RO2_O13 = APoO13_APoO12 : 5e-12*1.0 ; +{1283.} APo_RO2_O14 + APh_RO2_O4 = APoO13_APhO3 : 5e-12*1.0 ; +{1284.} APo_RO2_O14 + APh_RO2_O6 = APoO13_APhO5 : 5e-12*1.0 ; +{1285.} APo_RO2_O14 + APh_RO2_O8 = APoO13_APhO7 : 5e-12*1.0 ; +{1286.} APo_RO2_O14 + APh_RO2_O10 = APoO13_APhO9 : 5e-12*1.0 ; +{1287.} APo_RO2_O14 + APh_RO2_O5 = APoO13_APhO4 : 5e-12*1.0 ; +{1288.} APo_RO2_O14 + APh_RO2_O7 = APoO13_APhO6 : 5e-12*1.0 ; +{1289.} APo_RO2_O14 + APh_RO2_O9 = APoO13_APhO8 : 5e-12*1.0 ; +{1290.} APo_RO2_O14 + NC101O2 = APoO13_NC101 : 5e-12*1.0 ; +{1291.} APo_RO2_O14 + APINAO2 = APoO13_APA : 5e-12*1.0 ; +{1292.} APo_RO2_O14 + APINBO2 = APoO13_APB : 5e-12*1.0 ; +{1293.} APo_RO2_O14 + C920O2 = APoO13_C920 : 5e-12*1.0 ; +{1294.} APo_RO2_O14 + NAPINAO2 = APoO13_APNA : 5e-12*1.0 ; +{1295.} APo_RO2_O14 + C89CO3 = APoO13_C89C : 5e-12*1.0 ; +{1296.} APo_RO2_O14 + C96CO3 = APoO13_C96C : 5e-12*1.0 ; +{1297.} APo_RO2_O14 + C922O2 = APoO13_C922 : 5e-12*1.0 ; +{1298.} APo_RO2_O14 + C98O2 = APoO13_C98 : 5e-12*1.0 ; +{1299.} APo_RO2_O14 + C109O2 = APoO13_C109 : 5e-12*1.0 ; +{1300.} APo_RO2_O14 + C921O2 = APoO13_C921 : 5e-12*1.0 ; +{1301.} APo_RO2_O14 + NC102O2 = APoO13_NC102 : 5e-12*1.0 ; +{1302.} APo_RO2_O14 + C97O2 = APoO13_C97 : 5e-12*1.0 ; +{1303.} APo_RO2_O14 + C107O2 = APoO13_C107 : 5e-12*1.0 ; +{1304.} APo_RO2_O14 + C85CO3 = APoO13_C85C : 5e-12*1.0 ; +{1305.} APo_RO2_O14 + C811CO3 = APoO13_C811C : 5e-12*1.0 ; +{1306.} APo_RO2_O14 + C108O2 = APoO13_C108 : 5e-12*1.0 ; +{1307.} APo_RO2_O14 + C96O2 = APoO13_C96 : 5e-12*1.0 ; +{1308.} APo_RO2_O14 + NAPINBO2 = APoO13_APNB : 5e-12*1.0 ; +{1309.} APo_RO2_O14 + C920CO3 = APoO13_C920 : 5e-12*1.0 ; +{1310.} APo_RO2_O14 + PINALO2 = APoO13_PIN : 5e-12*1.0 ; +{1311.} APo_RO2_O14 + C106O2 = APoO13_C106 : 5e-12*1.0 ; +{1312.} APo_RO2_O14 + APINCO2 = APoO13_APC : 5e-12*1.0 ; +## ROOR formation: APo_RO2_O5 +{1313.} APo_RO2_O5 + APo_RO2_O5 = APoO4_APoO4 : 1e-13*1.0 ; +{1314.} APo_RO2_O5 + APo_RO2_O7 = APoO4_APoO6 : 1e-13*1.0 ; +{1315.} APo_RO2_O5 + APo_RO2_O9 = APoO4_APoO8 : 1e-13*1.0 ; +{1316.} APo_RO2_O5 + APo_RO2_O11 = APoO4_APoO10 : 1e-13*1.0 ; +{1317.} APo_RO2_O5 + APo_RO2_O13 = APoO4_APoO12 : 1e-13*1.0 ; +{1318.} APo_RO2_O5 + APh_RO2_O4 = APoO4_APhO3 : 1e-13*1.0 ; +{1319.} APo_RO2_O5 + APh_RO2_O6 = APoO4_APhO5 : 1e-13*1.0 ; +{1320.} APo_RO2_O5 + APh_RO2_O8 = APoO4_APhO7 : 1e-13*1.0 ; +{1321.} APo_RO2_O5 + APh_RO2_O10 = APoO4_APhO9 : 1e-13*1.0 ; +{1322.} APo_RO2_O5 + APh_RO2_O5 = APoO4_APhO4 : 1e-13*1.0 ; +{1323.} APo_RO2_O5 + APh_RO2_O7 = APoO4_APhO6 : 1e-13*1.0 ; +{1324.} APo_RO2_O5 + APh_RO2_O9 = APoO4_APhO8 : 1e-13*1.0 ; +{1325.} APo_RO2_O5 + NC101O2 = APoO4_NC101 : 1e-13*1.0 ; +{1326.} APo_RO2_O5 + APINAO2 = APoO4_APA : 1e-13*1.0 ; +{1327.} APo_RO2_O5 + APINBO2 = APoO4_APB : 1e-13*1.0 ; +{1328.} APo_RO2_O5 + C920O2 = APoO4_C920 : 1e-13*1.0 ; +{1329.} APo_RO2_O5 + NAPINAO2 = APoO4_APNA : 1e-13*1.0 ; +{1330.} APo_RO2_O5 + C89CO3 = APoO4_C89C : 1e-13*1.0 ; +{1331.} APo_RO2_O5 + C96CO3 = APoO4_C96C : 1e-13*1.0 ; +{1332.} APo_RO2_O5 + C922O2 = APoO4_C922 : 1e-13*1.0 ; +{1333.} APo_RO2_O5 + C98O2 = APoO4_C98 : 1e-13*1.0 ; +{1334.} APo_RO2_O5 + C109O2 = APoO4_C109 : 1e-13*1.0 ; +{1335.} APo_RO2_O5 + C921O2 = APoO4_C921 : 1e-13*1.0 ; +{1336.} APo_RO2_O5 + NC102O2 = APoO4_NC102 : 1e-13*1.0 ; +{1337.} APo_RO2_O5 + C97O2 = APoO4_C97 : 1e-13*1.0 ; +{1338.} APo_RO2_O5 + C107O2 = APoO4_C107 : 1e-13*1.0 ; +{1339.} APo_RO2_O5 + C85CO3 = APoO4_C85C : 1e-13*1.0 ; +{1340.} APo_RO2_O5 + C811CO3 = APoO4_C811C : 1e-13*1.0 ; +{1341.} APo_RO2_O5 + C108O2 = APoO4_C108 : 1e-13*1.0 ; +{1342.} APo_RO2_O5 + C96O2 = APoO4_C96 : 1e-13*1.0 ; +{1343.} APo_RO2_O5 + NAPINBO2 = APoO4_APNB : 1e-13*1.0 ; +{1344.} APo_RO2_O5 + C920CO3 = APoO4_C920 : 1e-13*1.0 ; +{1345.} APo_RO2_O5 + PINALO2 = APoO4_PIN : 1e-13*1.0 ; +{1346.} APo_RO2_O5 + C106O2 = APoO4_C106 : 1e-13*1.0 ; +{1347.} APo_RO2_O5 + APINCO2 = APoO4_APC : 1e-13*1.0 ; +## ROOR formation: APo_RO2_O7 +{1348.} APo_RO2_O7 + APo_RO2_O7 = APoO6_APoO6 : 8.67e-13*1.0 ; +{1349.} APo_RO2_O7 + APo_RO2_O9 = APoO6_APoO8 : 8.67e-13*1.0 ; +{1350.} APo_RO2_O7 + APo_RO2_O11 = APoO6_APoO10 : 8.67e-13*1.0 ; +{1351.} APo_RO2_O7 + APo_RO2_O13 = APoO6_APoO12 : 8.67e-13*1.0 ; +{1352.} APo_RO2_O7 + APh_RO2_O4 = APoO6_APhO3 : 8.67e-13*1.0 ; +{1353.} APo_RO2_O7 + APh_RO2_O6 = APoO6_APhO5 : 8.67e-13*1.0 ; +{1354.} APo_RO2_O7 + APh_RO2_O8 = APoO6_APhO7 : 8.67e-13*1.0 ; +{1355.} APo_RO2_O7 + APh_RO2_O10 = APoO6_APhO9 : 8.67e-13*1.0 ; +{1356.} APo_RO2_O7 + APh_RO2_O5 = APoO6_APhO4 : 8.67e-13*1.0 ; +{1357.} APo_RO2_O7 + APh_RO2_O7 = APoO6_APhO6 : 8.67e-13*1.0 ; +{1358.} APo_RO2_O7 + APh_RO2_O9 = APoO6_APhO8 : 8.67e-13*1.0 ; +{1359.} APo_RO2_O7 + NC101O2 = APoO6_NC101 : 8.67e-13*1.0 ; +{1360.} APo_RO2_O7 + APINAO2 = APoO6_APA : 8.67e-13*1.0 ; +{1361.} APo_RO2_O7 + APINBO2 = APoO6_APB : 8.67e-13*1.0 ; +{1362.} APo_RO2_O7 + C920O2 = APoO6_C920 : 8.67e-13*1.0 ; +{1363.} APo_RO2_O7 + NAPINAO2 = APoO6_APNA : 8.67e-13*1.0 ; +{1364.} APo_RO2_O7 + C89CO3 = APoO6_C89C : 8.67e-13*1.0 ; +{1365.} APo_RO2_O7 + C96CO3 = APoO6_C96C : 8.67e-13*1.0 ; +{1366.} APo_RO2_O7 + C922O2 = APoO6_C922 : 8.67e-13*1.0 ; +{1367.} APo_RO2_O7 + C98O2 = APoO6_C98 : 8.67e-13*1.0 ; +{1368.} APo_RO2_O7 + C109O2 = APoO6_C109 : 8.67e-13*1.0 ; +{1369.} APo_RO2_O7 + C921O2 = APoO6_C921 : 8.67e-13*1.0 ; +{1370.} APo_RO2_O7 + NC102O2 = APoO6_NC102 : 8.67e-13*1.0 ; +{1371.} APo_RO2_O7 + C97O2 = APoO6_C97 : 8.67e-13*1.0 ; +{1372.} APo_RO2_O7 + C107O2 = APoO6_C107 : 8.67e-13*1.0 ; +{1373.} APo_RO2_O7 + C85CO3 = APoO6_C85C : 8.67e-13*1.0 ; +{1374.} APo_RO2_O7 + C811CO3 = APoO6_C811C : 8.67e-13*1.0 ; +{1375.} APo_RO2_O7 + C108O2 = APoO6_C108 : 8.67e-13*1.0 ; +{1376.} APo_RO2_O7 + C96O2 = APoO6_C96 : 8.67e-13*1.0 ; +{1377.} APo_RO2_O7 + NAPINBO2 = APoO6_APNB : 8.67e-13*1.0 ; +{1378.} APo_RO2_O7 + C920CO3 = APoO6_C920 : 8.67e-13*1.0 ; +{1379.} APo_RO2_O7 + PINALO2 = APoO6_PIN : 8.67e-13*1.0 ; +{1380.} APo_RO2_O7 + C106O2 = APoO6_C106 : 8.67e-13*1.0 ; +{1381.} APo_RO2_O7 + APINCO2 = APoO6_APC : 8.67e-13*1.0 ; +## ROOR formation: APo_RO2_O9 +{1382.} APo_RO2_O9 + APo_RO2_O9 = APoO8_APoO8 : 2.77e-12*1.0 ; +{1383.} APo_RO2_O9 + APo_RO2_O11 = APoO8_APoO10 : 2.77e-12*1.0 ; +{1384.} APo_RO2_O9 + APo_RO2_O13 = APoO8_APoO12 : 2.77e-12*1.0 ; +{1385.} APo_RO2_O9 + APh_RO2_O4 = APoO8_APhO3 : 2.77e-12*1.0 ; +{1386.} APo_RO2_O9 + APh_RO2_O6 = APoO8_APhO5 : 2.77e-12*1.0 ; +{1387.} APo_RO2_O9 + APh_RO2_O8 = APoO8_APhO7 : 2.77e-12*1.0 ; +{1388.} APo_RO2_O9 + APh_RO2_O10 = APoO8_APhO9 : 2.77e-12*1.0 ; +{1389.} APo_RO2_O9 + APh_RO2_O5 = APoO8_APhO4 : 2.77e-12*1.0 ; +{1390.} APo_RO2_O9 + APh_RO2_O7 = APoO8_APhO6 : 2.77e-12*1.0 ; +{1391.} APo_RO2_O9 + APh_RO2_O9 = APoO8_APhO8 : 2.77e-12*1.0 ; +{1392.} APo_RO2_O9 + NC101O2 = APoO8_NC101 : 2.77e-12*1.0 ; +{1393.} APo_RO2_O9 + APINAO2 = APoO8_APA : 2.77e-12*1.0 ; +{1394.} APo_RO2_O9 + APINBO2 = APoO8_APB : 2.77e-12*1.0 ; +{1395.} APo_RO2_O9 + C920O2 = APoO8_C920 : 2.77e-12*1.0 ; +{1396.} APo_RO2_O9 + NAPINAO2 = APoO8_APNA : 2.77e-12*1.0 ; +{1397.} APo_RO2_O9 + C89CO3 = APoO8_C89C : 2.77e-12*1.0 ; +{1398.} APo_RO2_O9 + C96CO3 = APoO8_C96C : 2.77e-12*1.0 ; +{1399.} APo_RO2_O9 + C922O2 = APoO8_C922 : 2.77e-12*1.0 ; +{1400.} APo_RO2_O9 + C98O2 = APoO8_C98 : 2.77e-12*1.0 ; +{1401.} APo_RO2_O9 + C109O2 = APoO8_C109 : 2.77e-12*1.0 ; +{1402.} APo_RO2_O9 + C921O2 = APoO8_C921 : 2.77e-12*1.0 ; +{1403.} APo_RO2_O9 + NC102O2 = APoO8_NC102 : 2.77e-12*1.0 ; +{1404.} APo_RO2_O9 + C97O2 = APoO8_C97 : 2.77e-12*1.0 ; +{1405.} APo_RO2_O9 + C107O2 = APoO8_C107 : 2.77e-12*1.0 ; +{1406.} APo_RO2_O9 + C85CO3 = APoO8_C85C : 2.77e-12*1.0 ; +{1407.} APo_RO2_O9 + C811CO3 = APoO8_C811C : 2.77e-12*1.0 ; +{1408.} APo_RO2_O9 + C108O2 = APoO8_C108 : 2.77e-12*1.0 ; +{1409.} APo_RO2_O9 + C96O2 = APoO8_C96 : 2.77e-12*1.0 ; +{1410.} APo_RO2_O9 + NAPINBO2 = APoO8_APNB : 2.77e-12*1.0 ; +{1411.} APo_RO2_O9 + C920CO3 = APoO8_C920 : 2.77e-12*1.0 ; +{1412.} APo_RO2_O9 + PINALO2 = APoO8_PIN : 2.77e-12*1.0 ; +{1413.} APo_RO2_O9 + C106O2 = APoO8_C106 : 2.77e-12*1.0 ; +{1414.} APo_RO2_O9 + APINCO2 = APoO8_APC : 2.77e-12*1.0 ; +## ROOR formation: APo_RO2_O11 +{1415.} APo_RO2_O11 + APo_RO2_O11 = APoO10_APoO10 : 4.67e-12*1.0 ; +{1416.} APo_RO2_O11 + APo_RO2_O13 = APoO10_APoO12 : 4.67e-12*1.0 ; +{1417.} APo_RO2_O11 + APh_RO2_O4 = APoO10_APhO3 : 4.67e-12*1.0 ; +{1418.} APo_RO2_O11 + APh_RO2_O6 = APoO10_APhO5 : 4.67e-12*1.0 ; +{1419.} APo_RO2_O11 + APh_RO2_O8 = APoO10_APhO7 : 4.67e-12*1.0 ; +{1420.} APo_RO2_O11 + APh_RO2_O10 = APoO10_APhO9 : 4.67e-12*1.0 ; +{1421.} APo_RO2_O11 + APh_RO2_O5 = APoO10_APhO4 : 4.67e-12*1.0 ; +{1422.} APo_RO2_O11 + APh_RO2_O7 = APoO10_APhO6 : 4.67e-12*1.0 ; +{1423.} APo_RO2_O11 + APh_RO2_O9 = APoO10_APhO8 : 4.67e-12*1.0 ; +{1424.} APo_RO2_O11 + NC101O2 = APoO10_NC101 : 4.67e-12*1.0 ; +{1425.} APo_RO2_O11 + APINAO2 = APoO10_APA : 4.67e-12*1.0 ; +{1426.} APo_RO2_O11 + APINBO2 = APoO10_APB : 4.67e-12*1.0 ; +{1427.} APo_RO2_O11 + C920O2 = APoO10_C920 : 4.67e-12*1.0 ; +{1428.} APo_RO2_O11 + NAPINAO2 = APoO10_APNA : 4.67e-12*1.0 ; +{1429.} APo_RO2_O11 + C89CO3 = APoO10_C89C : 4.67e-12*1.0 ; +{1430.} APo_RO2_O11 + C96CO3 = APoO10_C96C : 4.67e-12*1.0 ; +{1431.} APo_RO2_O11 + C922O2 = APoO10_C922 : 4.67e-12*1.0 ; +{1432.} APo_RO2_O11 + C98O2 = APoO10_C98 : 4.67e-12*1.0 ; +{1433.} APo_RO2_O11 + C109O2 = APoO10_C109 : 4.67e-12*1.0 ; +{1434.} APo_RO2_O11 + C921O2 = APoO10_C921 : 4.67e-12*1.0 ; +{1435.} APo_RO2_O11 + NC102O2 = APoO10_NC102 : 4.67e-12*1.0 ; +{1436.} APo_RO2_O11 + C97O2 = APoO10_C97 : 4.67e-12*1.0 ; +{1437.} APo_RO2_O11 + C107O2 = APoO10_C107 : 4.67e-12*1.0 ; +{1438.} APo_RO2_O11 + C85CO3 = APoO10_C85C : 4.67e-12*1.0 ; +{1439.} APo_RO2_O11 + C811CO3 = APoO10_C811C : 4.67e-12*1.0 ; +{1440.} APo_RO2_O11 + C108O2 = APoO10_C108 : 4.67e-12*1.0 ; +{1441.} APo_RO2_O11 + C96O2 = APoO10_C96 : 4.67e-12*1.0 ; +{1442.} APo_RO2_O11 + NAPINBO2 = APoO10_APNB : 4.67e-12*1.0 ; +{1443.} APo_RO2_O11 + C920CO3 = APoO10_C920 : 4.67e-12*1.0 ; +{1444.} APo_RO2_O11 + PINALO2 = APoO10_PIN : 4.67e-12*1.0 ; +{1445.} APo_RO2_O11 + C106O2 = APoO10_C106 : 4.67e-12*1.0 ; +{1446.} APo_RO2_O11 + APINCO2 = APoO10_APC : 4.67e-12*1.0 ; +## ROOR formation: APo_RO2_O13 +{1447.} APo_RO2_O13 + APo_RO2_O13 = APoO12_APoO12 : 5e-12*1.0 ; +{1448.} APo_RO2_O13 + APh_RO2_O4 = APoO12_APhO3 : 5e-12*1.0 ; +{1449.} APo_RO2_O13 + APh_RO2_O6 = APoO12_APhO5 : 5e-12*1.0 ; +{1450.} APo_RO2_O13 + APh_RO2_O8 = APoO12_APhO7 : 5e-12*1.0 ; +{1451.} APo_RO2_O13 + APh_RO2_O10 = APoO12_APhO9 : 5e-12*1.0 ; +{1452.} APo_RO2_O13 + APh_RO2_O5 = APoO12_APhO4 : 5e-12*1.0 ; +{1453.} APo_RO2_O13 + APh_RO2_O7 = APoO12_APhO6 : 5e-12*1.0 ; +{1454.} APo_RO2_O13 + APh_RO2_O9 = APoO12_APhO8 : 5e-12*1.0 ; +{1455.} APo_RO2_O13 + NC101O2 = APoO12_NC101 : 5e-12*1.0 ; +{1456.} APo_RO2_O13 + APINAO2 = APoO12_APA : 5e-12*1.0 ; +{1457.} APo_RO2_O13 + APINBO2 = APoO12_APB : 5e-12*1.0 ; +{1458.} APo_RO2_O13 + C920O2 = APoO12_C920 : 5e-12*1.0 ; +{1459.} APo_RO2_O13 + NAPINAO2 = APoO12_APNA : 5e-12*1.0 ; +{1460.} APo_RO2_O13 + C89CO3 = APoO12_C89C : 5e-12*1.0 ; +{1461.} APo_RO2_O13 + C96CO3 = APoO12_C96C : 5e-12*1.0 ; +{1462.} APo_RO2_O13 + C922O2 = APoO12_C922 : 5e-12*1.0 ; +{1463.} APo_RO2_O13 + C98O2 = APoO12_C98 : 5e-12*1.0 ; +{1464.} APo_RO2_O13 + C109O2 = APoO12_C109 : 5e-12*1.0 ; +{1465.} APo_RO2_O13 + C921O2 = APoO12_C921 : 5e-12*1.0 ; +{1466.} APo_RO2_O13 + NC102O2 = APoO12_NC102 : 5e-12*1.0 ; +{1467.} APo_RO2_O13 + C97O2 = APoO12_C97 : 5e-12*1.0 ; +{1468.} APo_RO2_O13 + C107O2 = APoO12_C107 : 5e-12*1.0 ; +{1469.} APo_RO2_O13 + C85CO3 = APoO12_C85C : 5e-12*1.0 ; +{1470.} APo_RO2_O13 + C811CO3 = APoO12_C811C : 5e-12*1.0 ; +{1471.} APo_RO2_O13 + C108O2 = APoO12_C108 : 5e-12*1.0 ; +{1472.} APo_RO2_O13 + C96O2 = APoO12_C96 : 5e-12*1.0 ; +{1473.} APo_RO2_O13 + NAPINBO2 = APoO12_APNB : 5e-12*1.0 ; +{1474.} APo_RO2_O13 + C920CO3 = APoO12_C920 : 5e-12*1.0 ; +{1475.} APo_RO2_O13 + PINALO2 = APoO12_PIN : 5e-12*1.0 ; +{1476.} APo_RO2_O13 + C106O2 = APoO12_C106 : 5e-12*1.0 ; +{1477.} APo_RO2_O13 + APINCO2 = APoO12_APC : 5e-12*1.0 ; +## ROOR formation: APh_RO2_O4 +{1478.} APh_RO2_O4 + APh_RO2_O4 = APhO3_APhO3 : 1e-13*1.0 ; +{1479.} APh_RO2_O4 + APh_RO2_O6 = APhO3_APhO5 : 1e-13*1.0 ; +{1480.} APh_RO2_O4 + APh_RO2_O8 = APhO3_APhO7 : 1e-13*1.0 ; +{1481.} APh_RO2_O4 + APh_RO2_O10 = APhO3_APhO9 : 1e-13*1.0 ; +{1482.} APh_RO2_O4 + APh_RO2_O5 = APhO3_APhO4 : 1e-13*1.0 ; +{1483.} APh_RO2_O4 + APh_RO2_O7 = APhO3_APhO6 : 1e-13*1.0 ; +{1484.} APh_RO2_O4 + APh_RO2_O9 = APhO3_APhO8 : 1e-13*1.0 ; +{1485.} APh_RO2_O4 + NC101O2 = APhO3_NC101 : 1e-13*1.0 ; +{1486.} APh_RO2_O4 + APINAO2 = APhO3_APA : 1e-13*1.0 ; +{1487.} APh_RO2_O4 + APINBO2 = APhO3_APB : 1e-13*1.0 ; +{1488.} APh_RO2_O4 + C920O2 = APhO3_C920 : 1e-13*1.0 ; +{1489.} APh_RO2_O4 + NAPINAO2 = APhO3_APNA : 1e-13*1.0 ; +{1490.} APh_RO2_O4 + C89CO3 = APhO3_C89C : 1e-13*1.0 ; +{1491.} APh_RO2_O4 + C96CO3 = APhO3_C96C : 1e-13*1.0 ; +{1492.} APh_RO2_O4 + C922O2 = APhO3_C922 : 1e-13*1.0 ; +{1493.} APh_RO2_O4 + C98O2 = APhO3_C98 : 1e-13*1.0 ; +{1494.} APh_RO2_O4 + C109O2 = APhO3_C109 : 1e-13*1.0 ; +{1495.} APh_RO2_O4 + C921O2 = APhO3_C921 : 1e-13*1.0 ; +{1496.} APh_RO2_O4 + NC102O2 = APhO3_NC102 : 1e-13*1.0 ; +{1497.} APh_RO2_O4 + C97O2 = APhO3_C97 : 1e-13*1.0 ; +{1498.} APh_RO2_O4 + C107O2 = APhO3_C107 : 1e-13*1.0 ; +{1499.} APh_RO2_O4 + C85CO3 = APhO3_C85C : 1e-13*1.0 ; +{1500.} APh_RO2_O4 + C811CO3 = APhO3_C811C : 1e-13*1.0 ; +{1501.} APh_RO2_O4 + C108O2 = APhO3_C108 : 1e-13*1.0 ; +{1502.} APh_RO2_O4 + C96O2 = APhO3_C96 : 1e-13*1.0 ; +{1503.} APh_RO2_O4 + NAPINBO2 = APhO3_APNB : 1e-13*1.0 ; +{1504.} APh_RO2_O4 + C920CO3 = APhO3_C920 : 1e-13*1.0 ; +{1505.} APh_RO2_O4 + PINALO2 = APhO3_PIN : 1e-13*1.0 ; +{1506.} APh_RO2_O4 + C106O2 = APhO3_C106 : 1e-13*1.0 ; +{1507.} APh_RO2_O4 + APINCO2 = APhO3_APC : 1e-13*1.0 ; +## ROOR formation: APh_RO2_O6 +{1508.} APh_RO2_O6 + APh_RO2_O6 = APhO5_APhO5 : 1e-13*1.0 ; +{1509.} APh_RO2_O6 + APh_RO2_O8 = APhO5_APhO7 : 1e-13*1.0 ; +{1510.} APh_RO2_O6 + APh_RO2_O10 = APhO5_APhO9 : 1e-13*1.0 ; +{1511.} APh_RO2_O6 + APh_RO2_O5 = APhO5_APhO4 : 1e-13*1.0 ; +{1512.} APh_RO2_O6 + APh_RO2_O7 = APhO5_APhO6 : 1e-13*1.0 ; +{1513.} APh_RO2_O6 + APh_RO2_O9 = APhO5_APhO8 : 1e-13*1.0 ; +{1514.} APh_RO2_O6 + NC101O2 = APhO5_NC101 : 1e-13*1.0 ; +{1515.} APh_RO2_O6 + APINAO2 = APhO5_APA : 1e-13*1.0 ; +{1516.} APh_RO2_O6 + APINBO2 = APhO5_APB : 1e-13*1.0 ; +{1517.} APh_RO2_O6 + C920O2 = APhO5_C920 : 1e-13*1.0 ; +{1518.} APh_RO2_O6 + NAPINAO2 = APhO5_APNA : 1e-13*1.0 ; +{1519.} APh_RO2_O6 + C89CO3 = APhO5_C89C : 1e-13*1.0 ; +{1520.} APh_RO2_O6 + C96CO3 = APhO5_C96C : 1e-13*1.0 ; +{1521.} APh_RO2_O6 + C922O2 = APhO5_C922 : 1e-13*1.0 ; +{1522.} APh_RO2_O6 + C98O2 = APhO5_C98 : 1e-13*1.0 ; +{1523.} APh_RO2_O6 + C109O2 = APhO5_C109 : 1e-13*1.0 ; +{1524.} APh_RO2_O6 + C921O2 = APhO5_C921 : 1e-13*1.0 ; +{1525.} APh_RO2_O6 + NC102O2 = APhO5_NC102 : 1e-13*1.0 ; +{1526.} APh_RO2_O6 + C97O2 = APhO5_C97 : 1e-13*1.0 ; +{1527.} APh_RO2_O6 + C107O2 = APhO5_C107 : 1e-13*1.0 ; +{1528.} APh_RO2_O6 + C85CO3 = APhO5_C85C : 1e-13*1.0 ; +{1529.} APh_RO2_O6 + C811CO3 = APhO5_C811C : 1e-13*1.0 ; +{1530.} APh_RO2_O6 + C108O2 = APhO5_C108 : 1e-13*1.0 ; +{1531.} APh_RO2_O6 + C96O2 = APhO5_C96 : 1e-13*1.0 ; +{1532.} APh_RO2_O6 + NAPINBO2 = APhO5_APNB : 1e-13*1.0 ; +{1533.} APh_RO2_O6 + C920CO3 = APhO5_C920 : 1e-13*1.0 ; +{1534.} APh_RO2_O6 + PINALO2 = APhO5_PIN : 1e-13*1.0 ; +{1535.} APh_RO2_O6 + C106O2 = APhO5_C106 : 1e-13*1.0 ; +{1536.} APh_RO2_O6 + APINCO2 = APhO5_APC : 1e-13*1.0 ; +## ROOR formation: APh_RO2_O8 +{1537.} APh_RO2_O8 + APh_RO2_O8 = APhO7_APhO7 : 1.82e-12*1.0 ; +{1538.} APh_RO2_O8 + APh_RO2_O10 = APhO7_APhO9 : 1.82e-12*1.0 ; +{1539.} APh_RO2_O8 + APh_RO2_O5 = APhO7_APhO4 : 1.82e-12*1.0 ; +{1540.} APh_RO2_O8 + APh_RO2_O7 = APhO7_APhO6 : 1.82e-12*1.0 ; +{1541.} APh_RO2_O8 + APh_RO2_O9 = APhO7_APhO8 : 1.82e-12*1.0 ; +{1542.} APh_RO2_O8 + NC101O2 = APhO7_NC101 : 1.82e-12*1.0 ; +{1543.} APh_RO2_O8 + APINAO2 = APhO7_APA : 1.82e-12*1.0 ; +{1544.} APh_RO2_O8 + APINBO2 = APhO7_APB : 1.82e-12*1.0 ; +{1545.} APh_RO2_O8 + C920O2 = APhO7_C920 : 1.82e-12*1.0 ; +{1546.} APh_RO2_O8 + NAPINAO2 = APhO7_APNA : 1.82e-12*1.0 ; +{1547.} APh_RO2_O8 + C89CO3 = APhO7_C89C : 1.82e-12*1.0 ; +{1548.} APh_RO2_O8 + C96CO3 = APhO7_C96C : 1.82e-12*1.0 ; +{1549.} APh_RO2_O8 + C922O2 = APhO7_C922 : 1.82e-12*1.0 ; +{1550.} APh_RO2_O8 + C98O2 = APhO7_C98 : 1.82e-12*1.0 ; +{1551.} APh_RO2_O8 + C109O2 = APhO7_C109 : 1.82e-12*1.0 ; +{1552.} APh_RO2_O8 + C921O2 = APhO7_C921 : 1.82e-12*1.0 ; +{1553.} APh_RO2_O8 + NC102O2 = APhO7_NC102 : 1.82e-12*1.0 ; +{1554.} APh_RO2_O8 + C97O2 = APhO7_C97 : 1.82e-12*1.0 ; +{1555.} APh_RO2_O8 + C107O2 = APhO7_C107 : 1.82e-12*1.0 ; +{1556.} APh_RO2_O8 + C85CO3 = APhO7_C85C : 1.82e-12*1.0 ; +{1557.} APh_RO2_O8 + C811CO3 = APhO7_C811C : 1.82e-12*1.0 ; +{1558.} APh_RO2_O8 + C108O2 = APhO7_C108 : 1.82e-12*1.0 ; +{1559.} APh_RO2_O8 + C96O2 = APhO7_C96 : 1.82e-12*1.0 ; +{1560.} APh_RO2_O8 + NAPINBO2 = APhO7_APNB : 1.82e-12*1.0 ; +{1561.} APh_RO2_O8 + C920CO3 = APhO7_C920 : 1.82e-12*1.0 ; +{1562.} APh_RO2_O8 + PINALO2 = APhO7_PIN : 1.82e-12*1.0 ; +{1563.} APh_RO2_O8 + C106O2 = APhO7_C106 : 1.82e-12*1.0 ; +{1564.} APh_RO2_O8 + APINCO2 = APhO7_APC : 1.82e-12*1.0 ; +## ROOR formation: APh_RO2_O10 +{1565.} APh_RO2_O10 + APh_RO2_O10 = APhO9_APhO9 : 3.72e-12*1.0 ; +{1566.} APh_RO2_O10 + APh_RO2_O5 = APhO9_APhO4 : 3.72e-12*1.0 ; +{1567.} APh_RO2_O10 + APh_RO2_O7 = APhO9_APhO6 : 3.72e-12*1.0 ; +{1568.} APh_RO2_O10 + APh_RO2_O9 = APhO9_APhO8 : 3.72e-12*1.0 ; +{1569.} APh_RO2_O10 + NC101O2 = APhO9_NC101 : 3.72e-12*1.0 ; +{1570.} APh_RO2_O10 + APINAO2 = APhO9_APA : 3.72e-12*1.0 ; +{1571.} APh_RO2_O10 + APINBO2 = APhO9_APB : 3.72e-12*1.0 ; +{1572.} APh_RO2_O10 + C920O2 = APhO9_C920 : 3.72e-12*1.0 ; +{1573.} APh_RO2_O10 + NAPINAO2 = APhO9_APNA : 3.72e-12*1.0 ; +{1574.} APh_RO2_O10 + C89CO3 = APhO9_C89C : 3.72e-12*1.0 ; +{1575.} APh_RO2_O10 + C96CO3 = APhO9_C96C : 3.72e-12*1.0 ; +{1576.} APh_RO2_O10 + C922O2 = APhO9_C922 : 3.72e-12*1.0 ; +{1577.} APh_RO2_O10 + C98O2 = APhO9_C98 : 3.72e-12*1.0 ; +{1578.} APh_RO2_O10 + C109O2 = APhO9_C109 : 3.72e-12*1.0 ; +{1579.} APh_RO2_O10 + C921O2 = APhO9_C921 : 3.72e-12*1.0 ; +{1580.} APh_RO2_O10 + NC102O2 = APhO9_NC102 : 3.72e-12*1.0 ; +{1581.} APh_RO2_O10 + C97O2 = APhO9_C97 : 3.72e-12*1.0 ; +{1582.} APh_RO2_O10 + C107O2 = APhO9_C107 : 3.72e-12*1.0 ; +{1583.} APh_RO2_O10 + C85CO3 = APhO9_C85C : 3.72e-12*1.0 ; +{1584.} APh_RO2_O10 + C811CO3 = APhO9_C811C : 3.72e-12*1.0 ; +{1585.} APh_RO2_O10 + C108O2 = APhO9_C108 : 3.72e-12*1.0 ; +{1586.} APh_RO2_O10 + C96O2 = APhO9_C96 : 3.72e-12*1.0 ; +{1587.} APh_RO2_O10 + NAPINBO2 = APhO9_APNB : 3.72e-12*1.0 ; +{1588.} APh_RO2_O10 + C920CO3 = APhO9_C920 : 3.72e-12*1.0 ; +{1589.} APh_RO2_O10 + PINALO2 = APhO9_PIN : 3.72e-12*1.0 ; +{1590.} APh_RO2_O10 + C106O2 = APhO9_C106 : 3.72e-12*1.0 ; +{1591.} APh_RO2_O10 + APINCO2 = APhO9_APC : 3.72e-12*1.0 ; +## ROOR formation: APh_RO2_O5 +{1592.} APh_RO2_O5 + APh_RO2_O5 = APhO4_APhO4 : 1e-13*1.0 ; +{1593.} APh_RO2_O5 + APh_RO2_O7 = APhO4_APhO6 : 1e-13*1.0 ; +{1594.} APh_RO2_O5 + APh_RO2_O9 = APhO4_APhO8 : 1e-13*1.0 ; +{1595.} APh_RO2_O5 + NC101O2 = APhO4_NC101 : 1e-13*1.0 ; +{1596.} APh_RO2_O5 + APINAO2 = APhO4_APA : 1e-13*1.0 ; +{1597.} APh_RO2_O5 + APINBO2 = APhO4_APB : 1e-13*1.0 ; +{1598.} APh_RO2_O5 + C920O2 = APhO4_C920 : 1e-13*1.0 ; +{1599.} APh_RO2_O5 + NAPINAO2 = APhO4_APNA : 1e-13*1.0 ; +{1600.} APh_RO2_O5 + C89CO3 = APhO4_C89C : 1e-13*1.0 ; +{1601.} APh_RO2_O5 + C96CO3 = APhO4_C96C : 1e-13*1.0 ; +{1602.} APh_RO2_O5 + C922O2 = APhO4_C922 : 1e-13*1.0 ; +{1603.} APh_RO2_O5 + C98O2 = APhO4_C98 : 1e-13*1.0 ; +{1604.} APh_RO2_O5 + C109O2 = APhO4_C109 : 1e-13*1.0 ; +{1605.} APh_RO2_O5 + C921O2 = APhO4_C921 : 1e-13*1.0 ; +{1606.} APh_RO2_O5 + NC102O2 = APhO4_NC102 : 1e-13*1.0 ; +{1607.} APh_RO2_O5 + C97O2 = APhO4_C97 : 1e-13*1.0 ; +{1608.} APh_RO2_O5 + C107O2 = APhO4_C107 : 1e-13*1.0 ; +{1609.} APh_RO2_O5 + C85CO3 = APhO4_C85C : 1e-13*1.0 ; +{1610.} APh_RO2_O5 + C811CO3 = APhO4_C811C : 1e-13*1.0 ; +{1611.} APh_RO2_O5 + C108O2 = APhO4_C108 : 1e-13*1.0 ; +{1612.} APh_RO2_O5 + C96O2 = APhO4_C96 : 1e-13*1.0 ; +{1613.} APh_RO2_O5 + NAPINBO2 = APhO4_APNB : 1e-13*1.0 ; +{1614.} APh_RO2_O5 + C920CO3 = APhO4_C920 : 1e-13*1.0 ; +{1615.} APh_RO2_O5 + PINALO2 = APhO4_PIN : 1e-13*1.0 ; +{1616.} APh_RO2_O5 + C106O2 = APhO4_C106 : 1e-13*1.0 ; +{1617.} APh_RO2_O5 + APINCO2 = APhO4_APC : 1e-13*1.0 ; +## ROOR formation: APh_RO2_O7 +{1618.} APh_RO2_O7 + APh_RO2_O7 = APhO6_APhO6 : 8.67e-13*1.0 ; +{1619.} APh_RO2_O7 + APh_RO2_O9 = APhO6_APhO8 : 8.67e-13*1.0 ; +{1620.} APh_RO2_O7 + NC101O2 = APhO6_NC101 : 8.67e-13*1.0 ; +{1621.} APh_RO2_O7 + APINAO2 = APhO6_APA : 8.67e-13*1.0 ; +{1622.} APh_RO2_O7 + APINBO2 = APhO6_APB : 8.67e-13*1.0 ; +{1623.} APh_RO2_O7 + C920O2 = APhO6_C920 : 8.67e-13*1.0 ; +{1624.} APh_RO2_O7 + NAPINAO2 = APhO6_APNA : 8.67e-13*1.0 ; +{1625.} APh_RO2_O7 + C89CO3 = APhO6_C89C : 8.67e-13*1.0 ; +{1626.} APh_RO2_O7 + C96CO3 = APhO6_C96C : 8.67e-13*1.0 ; +{1627.} APh_RO2_O7 + C922O2 = APhO6_C922 : 8.67e-13*1.0 ; +{1628.} APh_RO2_O7 + C98O2 = APhO6_C98 : 8.67e-13*1.0 ; +{1629.} APh_RO2_O7 + C109O2 = APhO6_C109 : 8.67e-13*1.0 ; +{1630.} APh_RO2_O7 + C921O2 = APhO6_C921 : 8.67e-13*1.0 ; +{1631.} APh_RO2_O7 + NC102O2 = APhO6_NC102 : 8.67e-13*1.0 ; +{1632.} APh_RO2_O7 + C97O2 = APhO6_C97 : 8.67e-13*1.0 ; +{1633.} APh_RO2_O7 + C107O2 = APhO6_C107 : 8.67e-13*1.0 ; +{1634.} APh_RO2_O7 + C85CO3 = APhO6_C85C : 8.67e-13*1.0 ; +{1635.} APh_RO2_O7 + C811CO3 = APhO6_C811C : 8.67e-13*1.0 ; +{1636.} APh_RO2_O7 + C108O2 = APhO6_C108 : 8.67e-13*1.0 ; +{1637.} APh_RO2_O7 + C96O2 = APhO6_C96 : 8.67e-13*1.0 ; +{1638.} APh_RO2_O7 + NAPINBO2 = APhO6_APNB : 8.67e-13*1.0 ; +{1639.} APh_RO2_O7 + C920CO3 = APhO6_C920 : 8.67e-13*1.0 ; +{1640.} APh_RO2_O7 + PINALO2 = APhO6_PIN : 8.67e-13*1.0 ; +{1641.} APh_RO2_O7 + C106O2 = APhO6_C106 : 8.67e-13*1.0 ; +{1642.} APh_RO2_O7 + APINCO2 = APhO6_APC : 8.67e-13*1.0 ; +## ROOR formation: APh_RO2_O9 +{1643.} APh_RO2_O9 + APh_RO2_O9 = APhO8_APhO8 : 2.77e-12*1.0 ; +{1644.} APh_RO2_O9 + NC101O2 = APhO8_NC101 : 2.77e-12*1.0 ; +{1645.} APh_RO2_O9 + APINAO2 = APhO8_APA : 2.77e-12*1.0 ; +{1646.} APh_RO2_O9 + APINBO2 = APhO8_APB : 2.77e-12*1.0 ; +{1647.} APh_RO2_O9 + C920O2 = APhO8_C920 : 2.77e-12*1.0 ; +{1648.} APh_RO2_O9 + NAPINAO2 = APhO8_APNA : 2.77e-12*1.0 ; +{1649.} APh_RO2_O9 + C89CO3 = APhO8_C89C : 2.77e-12*1.0 ; +{1650.} APh_RO2_O9 + C96CO3 = APhO8_C96C : 2.77e-12*1.0 ; +{1651.} APh_RO2_O9 + C922O2 = APhO8_C922 : 2.77e-12*1.0 ; +{1652.} APh_RO2_O9 + C98O2 = APhO8_C98 : 2.77e-12*1.0 ; +{1653.} APh_RO2_O9 + C109O2 = APhO8_C109 : 2.77e-12*1.0 ; +{1654.} APh_RO2_O9 + C921O2 = APhO8_C921 : 2.77e-12*1.0 ; +{1655.} APh_RO2_O9 + NC102O2 = APhO8_NC102 : 2.77e-12*1.0 ; +{1656.} APh_RO2_O9 + C97O2 = APhO8_C97 : 2.77e-12*1.0 ; +{1657.} APh_RO2_O9 + C107O2 = APhO8_C107 : 2.77e-12*1.0 ; +{1658.} APh_RO2_O9 + C85CO3 = APhO8_C85C : 2.77e-12*1.0 ; +{1659.} APh_RO2_O9 + C811CO3 = APhO8_C811C : 2.77e-12*1.0 ; +{1660.} APh_RO2_O9 + C108O2 = APhO8_C108 : 2.77e-12*1.0 ; +{1661.} APh_RO2_O9 + C96O2 = APhO8_C96 : 2.77e-12*1.0 ; +{1662.} APh_RO2_O9 + NAPINBO2 = APhO8_APNB : 2.77e-12*1.0 ; +{1663.} APh_RO2_O9 + C920CO3 = APhO8_C920 : 2.77e-12*1.0 ; +{1664.} APh_RO2_O9 + PINALO2 = APhO8_PIN : 2.77e-12*1.0 ; +{1665.} APh_RO2_O9 + C106O2 = APhO8_C106 : 2.77e-12*1.0 ; +{1666.} APh_RO2_O9 + APINCO2 = APhO8_APC : 2.77e-12*1.0 ; +## ROOR formation: NC101O2 +{1667.} NC101O2 + NC101O2 = NC101_NC101 : 8.67e-13*1.0 ; +{1668.} NC101O2 + APINAO2 = NC101_APA : 8.67e-13*1.0 ; +{1669.} NC101O2 + APINBO2 = NC101_APB : 8.67e-13*1.0 ; +{1670.} NC101O2 + C920O2 = NC101_C920 : 8.67e-13*1.0 ; +{1671.} NC101O2 + NAPINAO2 = NC101_APNA : 8.67e-13*1.0 ; +{1672.} NC101O2 + C89CO3 = NC101_C89C : 8.67e-13*1.0 ; +{1673.} NC101O2 + C96CO3 = NC101_C96C : 8.67e-13*1.0 ; +{1674.} NC101O2 + C922O2 = NC101_C922 : 8.67e-13*1.0 ; +{1675.} NC101O2 + C98O2 = NC101_C98 : 8.67e-13*1.0 ; +{1676.} NC101O2 + C109O2 = NC101_C109 : 8.67e-13*1.0 ; +{1677.} NC101O2 + C921O2 = NC101_C921 : 8.67e-13*1.0 ; +{1678.} NC101O2 + NC102O2 = NC101_NC102 : 8.67e-13*1.0 ; +{1679.} NC101O2 + C97O2 = NC101_C97 : 8.67e-13*1.0 ; +{1680.} NC101O2 + C107O2 = NC101_C107 : 8.67e-13*1.0 ; +{1681.} NC101O2 + C85CO3 = NC101_C85C : 8.67e-13*1.0 ; +{1682.} NC101O2 + C811CO3 = NC101_C811C : 8.67e-13*1.0 ; +{1683.} NC101O2 + C108O2 = NC101_C108 : 8.67e-13*1.0 ; +{1684.} NC101O2 + C96O2 = NC101_C96 : 8.67e-13*1.0 ; +{1685.} NC101O2 + NAPINBO2 = NC101_APNB : 8.67e-13*1.0 ; +{1686.} NC101O2 + C920CO3 = NC101_C920 : 8.67e-13*1.0 ; +{1687.} NC101O2 + PINALO2 = NC101_PIN : 8.67e-13*1.0 ; +{1688.} NC101O2 + C106O2 = NC101_C106 : 8.67e-13*1.0 ; +{1689.} NC101O2 + APINCO2 = NC101_APC : 8.67e-13*1.0 ; +## ROOR formation: APINAO2 +{1690.} APINAO2 + APINAO2 = APA_APA : 1e-13*1.0 ; +{1691.} APINAO2 + APINBO2 = APA_APB : 1e-13*1.0 ; +{1692.} APINAO2 + C920O2 = APA_C920 : 1e-13*1.0 ; +{1693.} APINAO2 + NAPINAO2 = APA_APNA : 1e-13*1.0 ; +{1694.} APINAO2 + C89CO3 = APA_C89C : 1e-13*1.0 ; +{1695.} APINAO2 + C96CO3 = APA_C96C : 1e-13*1.0 ; +{1696.} APINAO2 + C922O2 = APA_C922 : 1e-13*1.0 ; +{1697.} APINAO2 + C98O2 = APA_C98 : 1e-13*1.0 ; +{1698.} APINAO2 + C109O2 = APA_C109 : 1e-13*1.0 ; +{1699.} APINAO2 + C921O2 = APA_C921 : 1e-13*1.0 ; +{1700.} APINAO2 + NC102O2 = APA_NC102 : 1e-13*1.0 ; +{1701.} APINAO2 + C97O2 = APA_C97 : 1e-13*1.0 ; +{1702.} APINAO2 + C107O2 = APA_C107 : 1e-13*1.0 ; +{1703.} APINAO2 + C85CO3 = APA_C85C : 1e-13*1.0 ; +{1704.} APINAO2 + C811CO3 = APA_C811C : 1e-13*1.0 ; +{1705.} APINAO2 + C108O2 = APA_C108 : 1e-13*1.0 ; +{1706.} APINAO2 + C96O2 = APA_C96 : 1e-13*1.0 ; +{1707.} APINAO2 + NAPINBO2 = APA_APNB : 1e-13*1.0 ; +{1708.} APINAO2 + C920CO3 = APA_C920 : 1e-13*1.0 ; +{1709.} APINAO2 + PINALO2 = APA_PIN : 1e-13*1.0 ; +{1710.} APINAO2 + C106O2 = APA_C106 : 1e-13*1.0 ; +{1711.} APINAO2 + APINCO2 = APA_APC : 1e-13*1.0 ; +## ROOR formation: APINBO2 +{1712.} APINBO2 + APINBO2 = APB_APB : 1e-13*1.0 ; +{1713.} APINBO2 + C920O2 = APB_C920 : 1e-13*1.0 ; +{1714.} APINBO2 + NAPINAO2 = APB_APNA : 1e-13*1.0 ; +{1715.} APINBO2 + C89CO3 = APB_C89C : 1e-13*1.0 ; +{1716.} APINBO2 + C96CO3 = APB_C96C : 1e-13*1.0 ; +{1717.} APINBO2 + C922O2 = APB_C922 : 1e-13*1.0 ; +{1718.} APINBO2 + C98O2 = APB_C98 : 1e-13*1.0 ; +{1719.} APINBO2 + C109O2 = APB_C109 : 1e-13*1.0 ; +{1720.} APINBO2 + C921O2 = APB_C921 : 1e-13*1.0 ; +{1721.} APINBO2 + NC102O2 = APB_NC102 : 1e-13*1.0 ; +{1722.} APINBO2 + C97O2 = APB_C97 : 1e-13*1.0 ; +{1723.} APINBO2 + C107O2 = APB_C107 : 1e-13*1.0 ; +{1724.} APINBO2 + C85CO3 = APB_C85C : 1e-13*1.0 ; +{1725.} APINBO2 + C811CO3 = APB_C811C : 1e-13*1.0 ; +{1726.} APINBO2 + C108O2 = APB_C108 : 1e-13*1.0 ; +{1727.} APINBO2 + C96O2 = APB_C96 : 1e-13*1.0 ; +{1728.} APINBO2 + NAPINBO2 = APB_APNB : 1e-13*1.0 ; +{1729.} APINBO2 + C920CO3 = APB_C920 : 1e-13*1.0 ; +{1730.} APINBO2 + PINALO2 = APB_PIN : 1e-13*1.0 ; +{1731.} APINBO2 + C106O2 = APB_C106 : 1e-13*1.0 ; +{1732.} APINBO2 + APINCO2 = APB_APC : 1e-13*1.0 ; +## ROOR formation: C920O2 +{1733.} C920O2 + C920O2 = C920_C920 : 1e-13*1.0 ; +{1734.} C920O2 + NAPINAO2 = C920_APNA : 1e-13*1.0 ; +{1735.} C920O2 + C89CO3 = C920_C89C : 1e-13*1.0 ; +{1736.} C920O2 + C96CO3 = C920_C96C : 1e-13*1.0 ; +{1737.} C920O2 + C922O2 = C920_C922 : 1e-13*1.0 ; +{1738.} C920O2 + C98O2 = C920_C98 : 1e-13*1.0 ; +{1739.} C920O2 + C109O2 = C920_C109 : 1e-13*1.0 ; +{1740.} C920O2 + C921O2 = C920_C921 : 1e-13*1.0 ; +{1741.} C920O2 + NC102O2 = C920_NC102 : 1e-13*1.0 ; +{1742.} C920O2 + C97O2 = C920_C97 : 1e-13*1.0 ; +{1743.} C920O2 + C107O2 = C920_C107 : 1e-13*1.0 ; +{1744.} C920O2 + C85CO3 = C920_C85C : 1e-13*1.0 ; +{1745.} C920O2 + C811CO3 = C920_C811C : 1e-13*1.0 ; +{1746.} C920O2 + C108O2 = C920_C108 : 1e-13*1.0 ; +{1747.} C920O2 + C96O2 = C920_C96 : 1e-13*1.0 ; +{1748.} C920O2 + NAPINBO2 = C920_APNB : 1e-13*1.0 ; +{1749.} C920O2 + C920CO3 = C920_C920 : 1e-13*1.0 ; +{1750.} C920O2 + PINALO2 = C920_PIN : 1e-13*1.0 ; +{1751.} C920O2 + C106O2 = C920_C106 : 1e-13*1.0 ; +{1752.} C920O2 + APINCO2 = C920_APC : 1e-13*1.0 ; +## ROOR formation: NAPINAO2 +{1753.} NAPINAO2 + NAPINAO2 = APNA_APNA : 1e-13*1.0 ; +{1754.} NAPINAO2 + C89CO3 = APNA_C89C : 1e-13*1.0 ; +{1755.} NAPINAO2 + C96CO3 = APNA_C96C : 1e-13*1.0 ; +{1756.} NAPINAO2 + C922O2 = APNA_C922 : 1e-13*1.0 ; +{1757.} NAPINAO2 + C98O2 = APNA_C98 : 1e-13*1.0 ; +{1758.} NAPINAO2 + C109O2 = APNA_C109 : 1e-13*1.0 ; +{1759.} NAPINAO2 + C921O2 = APNA_C921 : 1e-13*1.0 ; +{1760.} NAPINAO2 + NC102O2 = APNA_NC102 : 1e-13*1.0 ; +{1761.} NAPINAO2 + C97O2 = APNA_C97 : 1e-13*1.0 ; +{1762.} NAPINAO2 + C107O2 = APNA_C107 : 1e-13*1.0 ; +{1763.} NAPINAO2 + C85CO3 = APNA_C85C : 1e-13*1.0 ; +{1764.} NAPINAO2 + C811CO3 = APNA_C811C : 1e-13*1.0 ; +{1765.} NAPINAO2 + C108O2 = APNA_C108 : 1e-13*1.0 ; +{1766.} NAPINAO2 + C96O2 = APNA_C96 : 1e-13*1.0 ; +{1767.} NAPINAO2 + NAPINBO2 = APNA_APNB : 1e-13*1.0 ; +{1768.} NAPINAO2 + C920CO3 = APNA_C920 : 1e-13*1.0 ; +{1769.} NAPINAO2 + PINALO2 = APNA_PIN : 1e-13*1.0 ; +{1770.} NAPINAO2 + C106O2 = APNA_C106 : 1e-13*1.0 ; +{1771.} NAPINAO2 + APINCO2 = APNA_APC : 1e-13*1.0 ; +## ROOR formation: C89CO3 +{1772.} C89CO3 + C89CO3 = C89C_C89C : 1e-13*1.0 ; +{1773.} C89CO3 + C96CO3 = C89C_C96C : 1e-13*1.0 ; +{1774.} C89CO3 + C922O2 = C89C_C922 : 1e-13*1.0 ; +{1775.} C89CO3 + C98O2 = C89C_C98 : 1e-13*1.0 ; +{1776.} C89CO3 + C109O2 = C89C_C109 : 1e-13*1.0 ; +{1777.} C89CO3 + C921O2 = C89C_C921 : 1e-13*1.0 ; +{1778.} C89CO3 + NC102O2 = C89C_NC102 : 1e-13*1.0 ; +{1779.} C89CO3 + C97O2 = C89C_C97 : 1e-13*1.0 ; +{1780.} C89CO3 + C107O2 = C89C_C107 : 1e-13*1.0 ; +{1781.} C89CO3 + C85CO3 = C89C_C85C : 1e-13*1.0 ; +{1782.} C89CO3 + C811CO3 = C89C_C811C : 1e-13*1.0 ; +{1783.} C89CO3 + C108O2 = C89C_C108 : 1e-13*1.0 ; +{1784.} C89CO3 + C96O2 = C89C_C96 : 1e-13*1.0 ; +{1785.} C89CO3 + NAPINBO2 = C89C_APNB : 1e-13*1.0 ; +{1786.} C89CO3 + C920CO3 = C89C_C920 : 1e-13*1.0 ; +{1787.} C89CO3 + PINALO2 = C89C_PIN : 1e-13*1.0 ; +{1788.} C89CO3 + C106O2 = C89C_C106 : 1e-13*1.0 ; +{1789.} C89CO3 + APINCO2 = C89C_APC : 1e-13*1.0 ; +## ROOR formation: C96CO3 +{1790.} C96CO3 + C96CO3 = C96C_C96C : 1e-13*1.0 ; +{1791.} C96CO3 + C922O2 = C96C_C922 : 1e-13*1.0 ; +{1792.} C96CO3 + C98O2 = C96C_C98 : 1e-13*1.0 ; +{1793.} C96CO3 + C109O2 = C96C_C109 : 1e-13*1.0 ; +{1794.} C96CO3 + C921O2 = C96C_C921 : 1e-13*1.0 ; +{1795.} C96CO3 + NC102O2 = C96C_NC102 : 1e-13*1.0 ; +{1796.} C96CO3 + C97O2 = C96C_C97 : 1e-13*1.0 ; +{1797.} C96CO3 + C107O2 = C96C_C107 : 1e-13*1.0 ; +{1798.} C96CO3 + C85CO3 = C96C_C85C : 1e-13*1.0 ; +{1799.} C96CO3 + C811CO3 = C96C_C811C : 1e-13*1.0 ; +{1800.} C96CO3 + C108O2 = C96C_C108 : 1e-13*1.0 ; +{1801.} C96CO3 + C96O2 = C96C_C96 : 1e-13*1.0 ; +{1802.} C96CO3 + NAPINBO2 = C96C_APNB : 1e-13*1.0 ; +{1803.} C96CO3 + C920CO3 = C96C_C920 : 1e-13*1.0 ; +{1804.} C96CO3 + PINALO2 = C96C_PIN : 1e-13*1.0 ; +{1805.} C96CO3 + C106O2 = C96C_C106 : 1e-13*1.0 ; +{1806.} C96CO3 + APINCO2 = C96C_APC : 1e-13*1.0 ; +## ROOR formation: C922O2 +{1807.} C922O2 + C922O2 = C922_C922 : 1e-13*1.0 ; +{1808.} C922O2 + C98O2 = C922_C98 : 1e-13*1.0 ; +{1809.} C922O2 + C109O2 = C922_C109 : 1e-13*1.0 ; +{1810.} C922O2 + C921O2 = C922_C921 : 1e-13*1.0 ; +{1811.} C922O2 + NC102O2 = C922_NC102 : 1e-13*1.0 ; +{1812.} C922O2 + C97O2 = C922_C97 : 1e-13*1.0 ; +{1813.} C922O2 + C107O2 = C922_C107 : 1e-13*1.0 ; +{1814.} C922O2 + C85CO3 = C922_C85C : 1e-13*1.0 ; +{1815.} C922O2 + C811CO3 = C922_C811C : 1e-13*1.0 ; +{1816.} C922O2 + C108O2 = C922_C108 : 1e-13*1.0 ; +{1817.} C922O2 + C96O2 = C922_C96 : 1e-13*1.0 ; +{1818.} C922O2 + NAPINBO2 = C922_APNB : 1e-13*1.0 ; +{1819.} C922O2 + C920CO3 = C922_C920 : 1e-13*1.0 ; +{1820.} C922O2 + PINALO2 = C922_PIN : 1e-13*1.0 ; +{1821.} C922O2 + C106O2 = C922_C106 : 1e-13*1.0 ; +{1822.} C922O2 + APINCO2 = C922_APC : 1e-13*1.0 ; +## ROOR formation: C98O2 +{1823.} C98O2 + C98O2 = C98_C98 : 1e-13*1.0 ; +{1824.} C98O2 + C109O2 = C98_C109 : 1e-13*1.0 ; +{1825.} C98O2 + C921O2 = C98_C921 : 1e-13*1.0 ; +{1826.} C98O2 + NC102O2 = C98_NC102 : 1e-13*1.0 ; +{1827.} C98O2 + C97O2 = C98_C97 : 1e-13*1.0 ; +{1828.} C98O2 + C107O2 = C98_C107 : 1e-13*1.0 ; +{1829.} C98O2 + C85CO3 = C98_C85C : 1e-13*1.0 ; +{1830.} C98O2 + C811CO3 = C98_C811C : 1e-13*1.0 ; +{1831.} C98O2 + C108O2 = C98_C108 : 1e-13*1.0 ; +{1832.} C98O2 + C96O2 = C98_C96 : 1e-13*1.0 ; +{1833.} C98O2 + NAPINBO2 = C98_APNB : 1e-13*1.0 ; +{1834.} C98O2 + C920CO3 = C98_C920 : 1e-13*1.0 ; +{1835.} C98O2 + PINALO2 = C98_PIN : 1e-13*1.0 ; +{1836.} C98O2 + C106O2 = C98_C106 : 1e-13*1.0 ; +{1837.} C98O2 + APINCO2 = C98_APC : 1e-13*1.0 ; +## ROOR formation: C109O2 +{1838.} C109O2 + C109O2 = C109_C109 : 1e-13*1.0 ; +{1839.} C109O2 + C921O2 = C109_C921 : 1e-13*1.0 ; +{1840.} C109O2 + NC102O2 = C109_NC102 : 1e-13*1.0 ; +{1841.} C109O2 + C97O2 = C109_C97 : 1e-13*1.0 ; +{1842.} C109O2 + C107O2 = C109_C107 : 1e-13*1.0 ; +{1843.} C109O2 + C85CO3 = C109_C85C : 1e-13*1.0 ; +{1844.} C109O2 + C811CO3 = C109_C811C : 1e-13*1.0 ; +{1845.} C109O2 + C108O2 = C109_C108 : 1e-13*1.0 ; +{1846.} C109O2 + C96O2 = C109_C96 : 1e-13*1.0 ; +{1847.} C109O2 + NAPINBO2 = C109_APNB : 1e-13*1.0 ; +{1848.} C109O2 + C920CO3 = C109_C920 : 1e-13*1.0 ; +{1849.} C109O2 + PINALO2 = C109_PIN : 1e-13*1.0 ; +{1850.} C109O2 + C106O2 = C109_C106 : 1e-13*1.0 ; +{1851.} C109O2 + APINCO2 = C109_APC : 1e-13*1.0 ; +## ROOR formation: C921O2 +{1852.} C921O2 + C921O2 = C921_C921 : 1e-13*1.0 ; +{1853.} C921O2 + NC102O2 = C921_NC102 : 1e-13*1.0 ; +{1854.} C921O2 + C97O2 = C921_C97 : 1e-13*1.0 ; +{1855.} C921O2 + C107O2 = C921_C107 : 1e-13*1.0 ; +{1856.} C921O2 + C85CO3 = C921_C85C : 1e-13*1.0 ; +{1857.} C921O2 + C811CO3 = C921_C811C : 1e-13*1.0 ; +{1858.} C921O2 + C108O2 = C921_C108 : 1e-13*1.0 ; +{1859.} C921O2 + C96O2 = C921_C96 : 1e-13*1.0 ; +{1860.} C921O2 + NAPINBO2 = C921_APNB : 1e-13*1.0 ; +{1861.} C921O2 + C920CO3 = C921_C920 : 1e-13*1.0 ; +{1862.} C921O2 + PINALO2 = C921_PIN : 1e-13*1.0 ; +{1863.} C921O2 + C106O2 = C921_C106 : 1e-13*1.0 ; +{1864.} C921O2 + APINCO2 = C921_APC : 1e-13*1.0 ; +## ROOR formation: NC102O2 +{1865.} NC102O2 + NC102O2 = NC102_NC102 : 1.82e-12*1.0 ; +{1866.} NC102O2 + C97O2 = NC102_C97 : 1.82e-12*1.0 ; +{1867.} NC102O2 + C107O2 = NC102_C107 : 1.82e-12*1.0 ; +{1868.} NC102O2 + C85CO3 = NC102_C85C : 1.82e-12*1.0 ; +{1869.} NC102O2 + C811CO3 = NC102_C811C : 1.82e-12*1.0 ; +{1870.} NC102O2 + C108O2 = NC102_C108 : 1.82e-12*1.0 ; +{1871.} NC102O2 + C96O2 = NC102_C96 : 1.82e-12*1.0 ; +{1872.} NC102O2 + NAPINBO2 = NC102_APNB : 1.82e-12*1.0 ; +{1873.} NC102O2 + C920CO3 = NC102_C920 : 1.82e-12*1.0 ; +{1874.} NC102O2 + PINALO2 = NC102_PIN : 1.82e-12*1.0 ; +{1875.} NC102O2 + C106O2 = NC102_C106 : 1.82e-12*1.0 ; +{1876.} NC102O2 + APINCO2 = NC102_APC : 1.82e-12*1.0 ; +## ROOR formation: C97O2 +{1877.} C97O2 + C97O2 = C97_C97 : 1e-13*1.0 ; +{1878.} C97O2 + C107O2 = C97_C107 : 1e-13*1.0 ; +{1879.} C97O2 + C85CO3 = C97_C85C : 1e-13*1.0 ; +{1880.} C97O2 + C811CO3 = C97_C811C : 1e-13*1.0 ; +{1881.} C97O2 + C108O2 = C97_C108 : 1e-13*1.0 ; +{1882.} C97O2 + C96O2 = C97_C96 : 1e-13*1.0 ; +{1883.} C97O2 + NAPINBO2 = C97_APNB : 1e-13*1.0 ; +{1884.} C97O2 + C920CO3 = C97_C920 : 1e-13*1.0 ; +{1885.} C97O2 + PINALO2 = C97_PIN : 1e-13*1.0 ; +{1886.} C97O2 + C106O2 = C97_C106 : 1e-13*1.0 ; +{1887.} C97O2 + APINCO2 = C97_APC : 1e-13*1.0 ; +## ROOR formation: C107O2 +{1888.} C107O2 + C107O2 = C107_C107 : 1e-13*1.0 ; +{1889.} C107O2 + C85CO3 = C107_C85C : 1e-13*1.0 ; +{1890.} C107O2 + C811CO3 = C107_C811C : 1e-13*1.0 ; +{1891.} C107O2 + C108O2 = C107_C108 : 1e-13*1.0 ; +{1892.} C107O2 + C96O2 = C107_C96 : 1e-13*1.0 ; +{1893.} C107O2 + NAPINBO2 = C107_APNB : 1e-13*1.0 ; +{1894.} C107O2 + C920CO3 = C107_C920 : 1e-13*1.0 ; +{1895.} C107O2 + PINALO2 = C107_PIN : 1e-13*1.0 ; +{1896.} C107O2 + C106O2 = C107_C106 : 1e-13*1.0 ; +{1897.} C107O2 + APINCO2 = C107_APC : 1e-13*1.0 ; +## ROOR formation: C85CO3 +{1898.} C85CO3 + C85CO3 = C85C_C85C : 1e-13*1.0 ; +{1899.} C85CO3 + C811CO3 = C85C_C811C : 1e-13*1.0 ; +{1900.} C85CO3 + C108O2 = C85C_C108 : 1e-13*1.0 ; +{1901.} C85CO3 + C96O2 = C85C_C96 : 1e-13*1.0 ; +{1902.} C85CO3 + NAPINBO2 = C85C_APNB : 1e-13*1.0 ; +{1903.} C85CO3 + C920CO3 = C85C_C920 : 1e-13*1.0 ; +{1904.} C85CO3 + PINALO2 = C85C_PIN : 1e-13*1.0 ; +{1905.} C85CO3 + C106O2 = C85C_C106 : 1e-13*1.0 ; +{1906.} C85CO3 + APINCO2 = C85C_APC : 1e-13*1.0 ; +## ROOR formation: C811CO3 +{1907.} C811CO3 + C811CO3 = C811C_C811C : 1e-13*1.0 ; +{1908.} C811CO3 + C108O2 = C811C_C108 : 1e-13*1.0 ; +{1909.} C811CO3 + C96O2 = C811C_C96 : 1e-13*1.0 ; +{1910.} C811CO3 + NAPINBO2 = C811C_APNB : 1e-13*1.0 ; +{1911.} C811CO3 + C920CO3 = C811C_C920 : 1e-13*1.0 ; +{1912.} C811CO3 + PINALO2 = C811C_PIN : 1e-13*1.0 ; +{1913.} C811CO3 + C106O2 = C811C_C106 : 1e-13*1.0 ; +{1914.} C811CO3 + APINCO2 = C811C_APC : 1e-13*1.0 ; +## ROOR formation: C108O2 +{1915.} C108O2 + C108O2 = C108_C108 : 1e-13*1.0 ; +{1916.} C108O2 + C96O2 = C108_C96 : 1e-13*1.0 ; +{1917.} C108O2 + NAPINBO2 = C108_APNB : 1e-13*1.0 ; +{1918.} C108O2 + C920CO3 = C108_C920 : 1e-13*1.0 ; +{1919.} C108O2 + PINALO2 = C108_PIN : 1e-13*1.0 ; +{1920.} C108O2 + C106O2 = C108_C106 : 1e-13*1.0 ; +{1921.} C108O2 + APINCO2 = C108_APC : 1e-13*1.0 ; +## ROOR formation: C96O2 +{1922.} C96O2 + C96O2 = C96_C96 : 1e-13*1.0 ; +{1923.} C96O2 + NAPINBO2 = C96_APNB : 1e-13*1.0 ; +{1924.} C96O2 + C920CO3 = C96_C920 : 1e-13*1.0 ; +{1925.} C96O2 + PINALO2 = C96_PIN : 1e-13*1.0 ; +{1926.} C96O2 + C106O2 = C96_C106 : 1e-13*1.0 ; +{1927.} C96O2 + APINCO2 = C96_APC : 1e-13*1.0 ; +## ROOR formation: NAPINBO2 +{1928.} NAPINBO2 + NAPINBO2 = APNB_APNB : 1e-13*1.0 ; +{1929.} NAPINBO2 + C920CO3 = APNB_C920 : 1e-13*1.0 ; +{1930.} NAPINBO2 + PINALO2 = APNB_PIN : 1e-13*1.0 ; +{1931.} NAPINBO2 + C106O2 = APNB_C106 : 1e-13*1.0 ; +{1932.} NAPINBO2 + APINCO2 = APNB_APC : 1e-13*1.0 ; +## ROOR formation: C920CO3 +{1933.} C920CO3 + C920CO3 = C920_C920 : 1e-13*1.0 ; +{1934.} C920CO3 + PINALO2 = C920_PIN : 1e-13*1.0 ; +{1935.} C920CO3 + C106O2 = C920_C106 : 1e-13*1.0 ; +{1936.} C920CO3 + APINCO2 = C920_APC : 1e-13*1.0 ; +## ROOR formation: PINALO2 +{1937.} PINALO2 + PINALO2 = PIN_PIN : 1e-13*1.0 ; +{1938.} PINALO2 + C106O2 = PIN_C106 : 1e-13*1.0 ; +{1939.} PINALO2 + APINCO2 = PIN_APC : 1e-13*1.0 ; +## ROOR formation: C106O2 +{1940.} C106O2 + C106O2 = C106_C106 : 1e-13*1.0 ; +{1941.} C106O2 + APINCO2 = C106_APC : 1e-13*1.0 ; +## ROOR formation: APINCO2 +{1942.} APINCO2 + APINCO2 = APC_APC : 1e-13*1.0 ; + diff --git a/PyCHAM/input/Ap_Pontus_manuscript/apinene_autoPRAM_V01_scheme.dat b/PyCHAM/input/Ap_Pontus_manuscript/apinene_autoPRAM_V01_scheme.dat new file mode 100644 index 00000000..0ba29c6a --- /dev/null +++ b/PyCHAM/input/Ap_Pontus_manuscript/apinene_autoPRAM_V01_scheme.dat @@ -0,0 +1,3433 @@ +{******************************************************************** ; +* A citation to the MCM website and the relevant mechanism * ; +* construction protocols should be given in any publication using * ; +* information obtained from this source, using the following or * ; +* comparable wording: * ; +* The chemical mechanistic information was taken from the Master * ; +* Chemical Mechanism, MCM v3.3.1 (ref), via website: * ; +* http:##mcm.york.ac.uk/. * ; +* The reference should be: (Jenkin et al., Atmos. Environ., 31, 81, * ; +* 1997; Saunders et al., Atmos. Chem. Phys., 3, 161, 2003), for * ; +* non aromatic schemes; (Jenkin et al., Atmos. Chem. Phys., 3, * ; +* 181, 2003; Bloss et al., Atmos. Chem. Phys., 5, 641, 2005), for * ; +* aromatic schemes; and (Jenkin et al., Atmos. Chem. Phys., 12, * ; +* 5275, 2012), for the beta-caryophyllene scheme. * ; +********************************************************************* ;} +#INLINE F90_GLOBAL + REAL(dp)::M, N2, O2, RO2, H2O + #ENDINLINE {above lines go into MODULE KPP_ROOT_Global} +#INCLUDE atoms +#DEFVAR +fragdummy = IGNORE ; +C7PAN3 = IGNORE ; +C4PAN6 = IGNORE ; +HCOCO = IGNORE ; +NC72O = IGNORE ; +HCC7CO = IGNORE ; +CH3NO3 = IGNORE ; +H1CO23CHO = IGNORE ; +C106NO3 = IGNORE ; +NC101O2 = IGNORE ; +CH3OH = IGNORE ; +BIACETO2 = IGNORE ; +CO235C6OOH = IGNORE ; +C109O = IGNORE ; +APINBOH = IGNORE ; +C722OOH = IGNORE ; +O3 = IGNORE ; +APINBOO = IGNORE ; +PAN = IGNORE ; +CH3COCH2O = IGNORE ; +H3C2C4CO3H = IGNORE ; +HCOCH2CO3 = IGNORE ; +C89PAN = IGNORE ; +C721CO3H = IGNORE ; +APINBCO = IGNORE ; +APINAO2 = IGNORE ; +C106O = IGNORE ; +C4CODIAL = IGNORE ; +HCOCO3H = IGNORE ; +C98O = IGNORE ; +C716OH = IGNORE ; +C721OOH = IGNORE ; +C235C6CO3H = IGNORE ; +NC101O = IGNORE ; +C96O = IGNORE ; +C614O = IGNORE ; +C813O2 = IGNORE ; +HSO3 = IGNORE ; +NC71O = IGNORE ; +HCOCH2O2 = IGNORE ; +APINCO = IGNORE ; +CO23C4CHO = IGNORE ; +PINALNO3 = IGNORE ; +CH3O = IGNORE ; +C614O2 = IGNORE ; +C108NO3 = IGNORE ; +C811O = IGNORE ; +HNO3 = IGNORE ; +C9PAN2 = IGNORE ; +APINOOB = IGNORE ; +APINOOA = IGNORE ; +C108OOH = IGNORE ; +C413COOOH = IGNORE ; +C716O = IGNORE ; +C44OOH = IGNORE ; +NAPINBOOH = IGNORE ; +HO12CO3C4 = IGNORE ; +APINBO2 = IGNORE ; +C614CO = IGNORE ; +C514NO3 = IGNORE ; +CHOC3COPAN = IGNORE ; +C621O = IGNORE ; +OH = IGNORE ; +BIACETOH = IGNORE ; +HONO = IGNORE ; +APINBNO3 = IGNORE ; +NC102OOH = IGNORE ; +C717O2 = IGNORE ; +C312COCO3H = IGNORE ; +C89O = IGNORE ; +GLYOX = IGNORE ; +C717OOH = IGNORE ; +APINENE = IGNORE ; +HYPERACET = IGNORE ; +CH3O2 = IGNORE ; +C810O2 = IGNORE ; +APINAOOH = IGNORE ; +HCHO = IGNORE ; +C721CO3 = IGNORE ; +C86OOH = IGNORE ; +C96NO3 = IGNORE ; +C920CO3H = IGNORE ; +HOPINONIC = IGNORE ; +BIACETOOH = IGNORE ; +PINALOOH = IGNORE ; +CO23C3CHO = IGNORE ; +APINANO3 = IGNORE ; +APINBOOH = IGNORE ; +C514OOH = IGNORE ; +C516O2 = IGNORE ; +C920O2 = IGNORE ; +HCOCO3 = IGNORE ; +H3C25C6O2 = IGNORE ; +C108O = IGNORE ; +C312COCO3 = IGNORE ; +HCOCH2CHO = IGNORE ; +HCOCH2CO2H = IGNORE ; +C109OOH = IGNORE ; +NO3 = IGNORE ; +N2O5 = IGNORE ; +H2O2 = IGNORE ; +C516OOH = IGNORE ; +C721CHO = IGNORE ; +C614NO3 = IGNORE ; +C920PAN = IGNORE ; +C811PAN = IGNORE ; +C89CO3H = IGNORE ; +C922O = IGNORE ; +C810OOH = IGNORE ; +PINIC = IGNORE ; +CO2H3CO3H = IGNORE ; +H1C23C4OOH = IGNORE ; +NAPINAO2 = IGNORE ; +HCOCO2H = IGNORE ; +C719OOH = IGNORE ; +NC61CO3 = IGNORE ; +HOCH2CO3 = IGNORE ; +CO235C5CHO = IGNORE ; +CHOC3COCO3 = IGNORE ; +NC6PAN1 = IGNORE ; +C10PAN2 = IGNORE ; +O = IGNORE ; +C810NO3 = IGNORE ; +H3C2C4CO3 = IGNORE ; +C719NO3 = IGNORE ; +C812O2 = IGNORE ; +HCOCH2CO3H = IGNORE ; +APINAO = IGNORE ; +BIACETO = IGNORE ; +C89OOH = IGNORE ; +PINALO = IGNORE ; +C89CO2 = IGNORE ; +C89CO3 = IGNORE ; +NC101OOH = IGNORE ; +C96CO3 = IGNORE ; +C922O2 = IGNORE ; +C44O2 = IGNORE ; +H2 = IGNORE ; +C921OOH = IGNORE ; +C98O2 = IGNORE ; +H1C23C4CHO = IGNORE ; +NC71CO = IGNORE ; +CO235C6CO3 = IGNORE ; +C108OH = IGNORE ; +CO2H3CO3 = IGNORE ; +C717NO3 = IGNORE ; +C107O = IGNORE ; +CH3OOH = IGNORE ; +HCOCH2O = IGNORE ; +C85CO3H = IGNORE ; +APINCNO3 = IGNORE ; +C97O = IGNORE ; +C106OOH = IGNORE ; +HOCH2CHO = IGNORE ; +PINAL = IGNORE ; +NC61CO3H = IGNORE ; +HMVKAO2 = IGNORE ; +C813OH = IGNORE ; +APINCOOH = IGNORE ; +C86O2 = IGNORE ; +C922OOH = IGNORE ; +CHOCOCH2O2 = IGNORE ; +C511O2 = IGNORE ; +C811OH = IGNORE ; +C614OH = IGNORE ; +C813OOH = IGNORE ; +O1D = IGNORE ; +H3C25C5CHO = IGNORE ; +C107OH = IGNORE ; +ALCOCH2OOH = IGNORE ; +HO2NO2 = IGNORE ; +C109O2 = IGNORE ; +C719O2 = IGNORE ; +C97OH = IGNORE ; +NC71O2 = IGNORE ; +HOCH2CO2H = IGNORE ; +NO = IGNORE ; +C89NO3 = IGNORE ; +NA = IGNORE ; +C921O2 = IGNORE ; +NAPINAO = IGNORE ; +C98NO3 = IGNORE ; +C614OOH = IGNORE ; +C98OOH = IGNORE ; +PHAN = IGNORE ; +C720O = IGNORE ; +CHOC3COO = IGNORE ; +C514OH = IGNORE ; +C813O = IGNORE ; +CO23C4CO3H = IGNORE ; +C720OH = IGNORE ; +CH3COCH3 = IGNORE ; +C811OOH = IGNORE ; +CH3CO2H = IGNORE ; +NC102O2 = IGNORE ; +C89CO2H = IGNORE ; +CO23C4CO3 = IGNORE ; +CO = IGNORE ; +C33CO = IGNORE ; +NC102O = IGNORE ; +C717O = IGNORE ; +CHOC3COO2 = IGNORE ; +NC72OOH = IGNORE ; +CO2H3CHO = IGNORE ; +C514O2 = IGNORE ; +C720O2 = IGNORE ; +H3C25C6OOH = IGNORE ; +NC72O2 = IGNORE ; +C621OOH = IGNORE ; +MGLYOX = IGNORE ; +C812OH = IGNORE ; +C97O2 = IGNORE ; +C109OH = IGNORE ; +C719OH = IGNORE ; +HMVKAO = IGNORE ; +NC101CO = IGNORE ; +C722O = IGNORE ; +NAPINAOOH = IGNORE ; +C516O = IGNORE ; +C107O2 = IGNORE ; +HOCH2CO3H = IGNORE ; +C96OOH = IGNORE ; +C722O2 = IGNORE ; +C717OH = IGNORE ; +C811O2 = IGNORE ; +C721O2 = IGNORE ; +PERPINONIC = IGNORE ; +CO13C4CHO = IGNORE ; +C812O = IGNORE ; +C312COPAN = IGNORE ; +CHOC3COOOH = IGNORE ; +C85O = IGNORE ; +SA = IGNORE ; +C5PAN9 = IGNORE ; +C811NO3 = IGNORE ; +H1C23C4O = IGNORE ; +C85O2 = IGNORE ; +APINBO = IGNORE ; +APINCOH = IGNORE ; +H3C2C4PAN = IGNORE ; +C810O = IGNORE ; +NORPINAL = IGNORE ; +PINONIC = IGNORE ; +CO235C6O = IGNORE ; +C921O = IGNORE ; +C106OH = IGNORE ; +NC71OOH = IGNORE ; +CO13C3CO2H = IGNORE ; +H3C2C4CO2H = IGNORE ; +PINALOH = IGNORE ; +H3C25C6PAN = IGNORE ; +CHOCOCH2O = IGNORE ; +H3C25C6O = IGNORE ; +HCOCH2OOH = IGNORE ; +C85CO3 = IGNORE ; +HMVKANO3 = IGNORE ; +C811CO3 = IGNORE ; +C89O2 = IGNORE ; +C621O2 = IGNORE ; +C85OOH = IGNORE ; +HMVKAOOH = IGNORE ; +C98OH = IGNORE ; +C108O2 = IGNORE ; +C716O2 = IGNORE ; +C811CO3H = IGNORE ; +HC23C4CO3H = IGNORE ; +C720OOH = IGNORE ; +C720NO3 = IGNORE ; +HO2 = IGNORE ; +NO2 = IGNORE ; +C109CO = IGNORE ; +C96OH = IGNORE ; +H3C25CCO2H = IGNORE ; +H3C25C6OH = IGNORE ; +H3C25C6CO3 = IGNORE ; +C96O2 = IGNORE ; +NAPINBO2 = IGNORE ; +C719O = IGNORE ; +H1C23C4CO3 = IGNORE ; +C107OOH = IGNORE ; +CO235C6CHO = IGNORE ; +C920O = IGNORE ; +C3PAN2 = IGNORE ; +C920OOH = IGNORE ; +C44O = IGNORE ; +C812OOH = IGNORE ; +ACETOL = IGNORE ; +SO3 = IGNORE ; +SO2 = IGNORE ; +C721PAN = IGNORE ; +CH3CO3 = IGNORE ; +C86O = IGNORE ; +C89OH = IGNORE ; +C813NO3 = IGNORE ; +C920CO3 = IGNORE ; +PINALO2 = IGNORE ; +C514O = IGNORE ; +CO235C6O2 = IGNORE ; +H3C25CCO3H = IGNORE ; +C511O = IGNORE ; +CH3O2NO2 = IGNORE ; +C716OOH = IGNORE ; +C106O2 = IGNORE ; +C97OOH = IGNORE ; +NAPINBO = IGNORE ; +H1C23C4PAN = IGNORE ; +C721O = IGNORE ; +H1C23C4O2 = IGNORE ; +C810OH = IGNORE ; +APINCO2 = IGNORE ; +CH3COCH2O2 = IGNORE ; +C511OOH = IGNORE ; +CH3CO3H = IGNORE ; +NORPINIC = IGNORE ; + + + +APo_RO2_O4 = IGNORE ; +APo_RO2_O6 = IGNORE ; +APo_RO2_O8 = IGNORE ; +APo_RO2_O10 = IGNORE ; +APo_RO2_O12 = IGNORE ; +APo_RO2_O14 = IGNORE ; +APo_RO2_O5 = IGNORE ; +APo_RO2_O7 = IGNORE ; +APo_RO2_O9 = IGNORE ; +APo_RO2_O11 = IGNORE ; +APo_RO2_O13 = IGNORE ; +APh_RO2_O4 = IGNORE ; +APh_RO2_O6 = IGNORE ; +APh_RO2_O8 = IGNORE ; +APh_RO2_O10 = IGNORE ; +APh_RO2_O5 = IGNORE ; +APh_RO2_O7 = IGNORE ; +APh_RO2_O9 = IGNORE ; +APo_O6_NO3 = IGNORE ; +APo_O8_NO3 = IGNORE ; +APo_O10_NO3 = IGNORE ; +APo_O12_NO3 = IGNORE ; +APo_O5_NO3 = IGNORE ; +APo_O7_NO3 = IGNORE ; +APo_O9_NO3 = IGNORE ; +APo_O11_NO3 = IGNORE ; +APh_O4_NO3 = IGNORE ; +APh_O6_NO3 = IGNORE ; +APh_O8_NO3 = IGNORE ; +APh_O5_NO3 = IGNORE ; +APh_O7_NO3 = IGNORE ; +APo_RO_O5 = IGNORE ; +APo_RO_O7 = IGNORE ; +APo_RO_O9 = IGNORE ; +APo_RO_O11 = IGNORE ; +APo_RO_O4 = IGNORE ; +APo_RO_O6 = IGNORE ; +APo_RO_O8 = IGNORE ; +APo_RO_O10 = IGNORE ; +APh_RO_O5 = IGNORE ; +APh_RO_O7 = IGNORE ; +APh_RO_O4 = IGNORE ; +APh_RO_O6 = IGNORE ; +APh_RO_O8 = IGNORE ; +APo_O6_O = IGNORE ; +APo_O8_O = IGNORE ; +APo_O10_O = IGNORE ; +APo_O12_O = IGNORE ; +APo_O5_O = IGNORE ; +APo_O7_O = IGNORE ; +APo_O9_O = IGNORE ; +APo_O11_O = IGNORE ; +APh_O4_O = IGNORE ; +APh_O6_O = IGNORE ; +APh_O8_O = IGNORE ; +APh_O5_O = IGNORE ; +APh_O7_O = IGNORE ; +APo_O2_OOH = IGNORE ; +APo_O4_OOH = IGNORE ; +APo_O6_OOH = IGNORE ; +APo_O8_OOH = IGNORE ; +APo_O10_OOH = IGNORE ; +APo_O12_OOH = IGNORE ; +APo_O3_OOH = IGNORE ; +APo_O5_OOH = IGNORE ; +APo_O7_OOH = IGNORE ; +APo_O9_OOH = IGNORE ; +APo_O11_OOH = IGNORE ; +APh_O4_OOH = IGNORE ; +APh_O6_OOH = IGNORE ; +APh_O8_OOH = IGNORE ; +APh_O3_OOH = IGNORE ; +APh_O5_OOH = IGNORE ; +APh_O7_OOH = IGNORE ; +APo_O1_2OH = IGNORE ; +APo_O3_2OH = IGNORE ; +APo_O5_2OH = IGNORE ; +APo_O7_2OH = IGNORE ; +APo_O9_2OH = IGNORE ; +APo_O11_2OH = IGNORE ; +APo_O2_2OH = IGNORE ; +APo_O4_2OH = IGNORE ; +APo_O6_2OH = IGNORE ; +APo_O8_2OH = IGNORE ; +APo_O10_2OH = IGNORE ; +APh_O3_2OH = IGNORE ; +APh_O5_2OH = IGNORE ; +APh_O7_2OH = IGNORE ; +APh_O2_2OH = IGNORE ; +APh_O4_2OH = IGNORE ; +APh_O6_2OH = IGNORE ; +APo_RO_O3 = IGNORE ; +APo_RO_O12 = IGNORE ; +APo_O2_O = IGNORE ; +APo_O4_O = IGNORE ; +APo_O3_O = IGNORE ; +APh_O3_O = IGNORE ; +APoO3_APoO3 = IGNORE ; +APoO3_APoO5 = IGNORE ; +APoO3_APoO7 = IGNORE ; +APoO3_APoO9 = IGNORE ; +APoO3_APoO11 = IGNORE ; +APoO3_APoO13 = IGNORE ; +APoO3_APoO4 = IGNORE ; +APoO3_APoO6 = IGNORE ; +APoO3_APoO8 = IGNORE ; +APoO3_APoO10 = IGNORE ; +APoO3_APoO12 = IGNORE ; +APoO3_APhO3 = IGNORE ; +APoO3_APhO5 = IGNORE ; +APoO3_APhO7 = IGNORE ; +APoO3_APhO9 = IGNORE ; +APoO3_APhO4 = IGNORE ; +APoO3_APhO6 = IGNORE ; +APoO3_APhO8 = IGNORE ; +APoO3_NC101 = IGNORE ; +APoO3_APA = IGNORE ; +APoO3_APB = IGNORE ; +APoO3_C920 = IGNORE ; +APoO3_APNA = IGNORE ; +APoO3_C89C = IGNORE ; +APoO3_C96C = IGNORE ; +APoO3_C922 = IGNORE ; +APoO3_C98 = IGNORE ; +APoO3_C109 = IGNORE ; +APoO3_C921 = IGNORE ; +APoO3_NC102 = IGNORE ; +APoO3_C97 = IGNORE ; +APoO3_C107 = IGNORE ; +APoO3_C85C = IGNORE ; +APoO3_C811C = IGNORE ; +APoO3_C108 = IGNORE ; +APoO3_C96 = IGNORE ; +APoO3_APNB = IGNORE ; +APoO3_PIN = IGNORE ; +APoO3_C106 = IGNORE ; +APoO3_APC = IGNORE ; +APoO5_APoO5 = IGNORE ; +APoO5_APoO7 = IGNORE ; +APoO5_APoO9 = IGNORE ; +APoO5_APoO11 = IGNORE ; +APoO5_APoO13 = IGNORE ; +APoO5_APoO4 = IGNORE ; +APoO5_APoO6 = IGNORE ; +APoO5_APoO8 = IGNORE ; +APoO5_APoO10 = IGNORE ; +APoO5_APoO12 = IGNORE ; +APoO5_APhO3 = IGNORE ; +APoO5_APhO5 = IGNORE ; +APoO5_APhO7 = IGNORE ; +APoO5_APhO9 = IGNORE ; +APoO5_APhO4 = IGNORE ; +APoO5_APhO6 = IGNORE ; +APoO5_APhO8 = IGNORE ; +APoO5_NC101 = IGNORE ; +APoO5_APA = IGNORE ; +APoO5_APB = IGNORE ; +APoO5_C920 = IGNORE ; +APoO5_APNA = IGNORE ; +APoO5_C89C = IGNORE ; +APoO5_C96C = IGNORE ; +APoO5_C922 = IGNORE ; +APoO5_C98 = IGNORE ; +APoO5_C109 = IGNORE ; +APoO5_C921 = IGNORE ; +APoO5_NC102 = IGNORE ; +APoO5_C97 = IGNORE ; +APoO5_C107 = IGNORE ; +APoO5_C85C = IGNORE ; +APoO5_C811C = IGNORE ; +APoO5_C108 = IGNORE ; +APoO5_C96 = IGNORE ; +APoO5_APNB = IGNORE ; +APoO5_PIN = IGNORE ; +APoO5_C106 = IGNORE ; +APoO5_APC = IGNORE ; +APoO7_APoO7 = IGNORE ; +APoO7_APoO9 = IGNORE ; +APoO7_APoO11 = IGNORE ; +APoO7_APoO13 = IGNORE ; +APoO7_APoO4 = IGNORE ; +APoO7_APoO6 = IGNORE ; +APoO7_APoO8 = IGNORE ; +APoO7_APoO10 = IGNORE ; +APoO7_APoO12 = IGNORE ; +APoO7_APhO3 = IGNORE ; +APoO7_APhO5 = IGNORE ; +APoO7_APhO7 = IGNORE ; +APoO7_APhO9 = IGNORE ; +APoO7_APhO4 = IGNORE ; +APoO7_APhO6 = IGNORE ; +APoO7_APhO8 = IGNORE ; +APoO7_NC101 = IGNORE ; +APoO7_APA = IGNORE ; +APoO7_APB = IGNORE ; +APoO7_C920 = IGNORE ; +APoO7_APNA = IGNORE ; +APoO7_C89C = IGNORE ; +APoO7_C96C = IGNORE ; +APoO7_C922 = IGNORE ; +APoO7_C98 = IGNORE ; +APoO7_C109 = IGNORE ; +APoO7_C921 = IGNORE ; +APoO7_NC102 = IGNORE ; +APoO7_C97 = IGNORE ; +APoO7_C107 = IGNORE ; +APoO7_C85C = IGNORE ; +APoO7_C811C = IGNORE ; +APoO7_C108 = IGNORE ; +APoO7_C96 = IGNORE ; +APoO7_APNB = IGNORE ; +APoO7_PIN = IGNORE ; +APoO7_C106 = IGNORE ; +APoO7_APC = IGNORE ; +APoO9_APoO9 = IGNORE ; +APoO9_APoO11 = IGNORE ; +APoO9_APoO13 = IGNORE ; +APoO9_APoO4 = IGNORE ; +APoO9_APoO6 = IGNORE ; +APoO9_APoO8 = IGNORE ; +APoO9_APoO10 = IGNORE ; +APoO9_APoO12 = IGNORE ; +APoO9_APhO3 = IGNORE ; +APoO9_APhO5 = IGNORE ; +APoO9_APhO7 = IGNORE ; +APoO9_APhO9 = IGNORE ; +APoO9_APhO4 = IGNORE ; +APoO9_APhO6 = IGNORE ; +APoO9_APhO8 = IGNORE ; +APoO9_NC101 = IGNORE ; +APoO9_APA = IGNORE ; +APoO9_APB = IGNORE ; +APoO9_C920 = IGNORE ; +APoO9_APNA = IGNORE ; +APoO9_C89C = IGNORE ; +APoO9_C96C = IGNORE ; +APoO9_C922 = IGNORE ; +APoO9_C98 = IGNORE ; +APoO9_C109 = IGNORE ; +APoO9_C921 = IGNORE ; +APoO9_NC102 = IGNORE ; +APoO9_C97 = IGNORE ; +APoO9_C107 = IGNORE ; +APoO9_C85C = IGNORE ; +APoO9_C811C = IGNORE ; +APoO9_C108 = IGNORE ; +APoO9_C96 = IGNORE ; +APoO9_APNB = IGNORE ; +APoO9_PIN = IGNORE ; +APoO9_C106 = IGNORE ; +APoO9_APC = IGNORE ; +APoO11_APoO11 = IGNORE ; +APoO11_APoO13 = IGNORE ; +APoO11_APoO4 = IGNORE ; +APoO11_APoO6 = IGNORE ; +APoO11_APoO8 = IGNORE ; +APoO11_APoO10 = IGNORE ; +APoO11_APoO12 = IGNORE ; +APoO11_APhO3 = IGNORE ; +APoO11_APhO5 = IGNORE ; +APoO11_APhO7 = IGNORE ; +APoO11_APhO9 = IGNORE ; +APoO11_APhO4 = IGNORE ; +APoO11_APhO6 = IGNORE ; +APoO11_APhO8 = IGNORE ; +APoO11_NC101 = IGNORE ; +APoO11_APA = IGNORE ; +APoO11_APB = IGNORE ; +APoO11_C920 = IGNORE ; +APoO11_APNA = IGNORE ; +APoO11_C89C = IGNORE ; +APoO11_C96C = IGNORE ; +APoO11_C922 = IGNORE ; +APoO11_C98 = IGNORE ; +APoO11_C109 = IGNORE ; +APoO11_C921 = IGNORE ; +APoO11_NC102 = IGNORE ; +APoO11_C97 = IGNORE ; +APoO11_C107 = IGNORE ; +APoO11_C85C = IGNORE ; +APoO11_C811C = IGNORE ; +APoO11_C108 = IGNORE ; +APoO11_C96 = IGNORE ; +APoO11_APNB = IGNORE ; +APoO11_PIN = IGNORE ; +APoO11_C106 = IGNORE ; +APoO11_APC = IGNORE ; +APoO13_APoO13 = IGNORE ; +APoO13_APoO4 = IGNORE ; +APoO13_APoO6 = IGNORE ; +APoO13_APoO8 = IGNORE ; +APoO13_APoO10 = IGNORE ; +APoO13_APoO12 = IGNORE ; +APoO13_APhO3 = IGNORE ; +APoO13_APhO5 = IGNORE ; +APoO13_APhO7 = IGNORE ; +APoO13_APhO9 = IGNORE ; +APoO13_APhO4 = IGNORE ; +APoO13_APhO6 = IGNORE ; +APoO13_APhO8 = IGNORE ; +APoO13_NC101 = IGNORE ; +APoO13_APA = IGNORE ; +APoO13_APB = IGNORE ; +APoO13_C920 = IGNORE ; +APoO13_APNA = IGNORE ; +APoO13_C89C = IGNORE ; +APoO13_C96C = IGNORE ; +APoO13_C922 = IGNORE ; +APoO13_C98 = IGNORE ; +APoO13_C109 = IGNORE ; +APoO13_C921 = IGNORE ; +APoO13_NC102 = IGNORE ; +APoO13_C97 = IGNORE ; +APoO13_C107 = IGNORE ; +APoO13_C85C = IGNORE ; +APoO13_C811C = IGNORE ; +APoO13_C108 = IGNORE ; +APoO13_C96 = IGNORE ; +APoO13_APNB = IGNORE ; +APoO13_PIN = IGNORE ; +APoO13_C106 = IGNORE ; +APoO13_APC = IGNORE ; +APoO4_APoO4 = IGNORE ; +APoO4_APoO6 = IGNORE ; +APoO4_APoO8 = IGNORE ; +APoO4_APoO10 = IGNORE ; +APoO4_APoO12 = IGNORE ; +APoO4_APhO3 = IGNORE ; +APoO4_APhO5 = IGNORE ; +APoO4_APhO7 = IGNORE ; +APoO4_APhO9 = IGNORE ; +APoO4_APhO4 = IGNORE ; +APoO4_APhO6 = IGNORE ; +APoO4_APhO8 = IGNORE ; +APoO4_NC101 = IGNORE ; +APoO4_APA = IGNORE ; +APoO4_APB = IGNORE ; +APoO4_C920 = IGNORE ; +APoO4_APNA = IGNORE ; +APoO4_C89C = IGNORE ; +APoO4_C96C = IGNORE ; +APoO4_C922 = IGNORE ; +APoO4_C98 = IGNORE ; +APoO4_C109 = IGNORE ; +APoO4_C921 = IGNORE ; +APoO4_NC102 = IGNORE ; +APoO4_C97 = IGNORE ; +APoO4_C107 = IGNORE ; +APoO4_C85C = IGNORE ; +APoO4_C811C = IGNORE ; +APoO4_C108 = IGNORE ; +APoO4_C96 = IGNORE ; +APoO4_APNB = IGNORE ; +APoO4_PIN = IGNORE ; +APoO4_C106 = IGNORE ; +APoO4_APC = IGNORE ; +APoO6_APoO6 = IGNORE ; +APoO6_APoO8 = IGNORE ; +APoO6_APoO10 = IGNORE ; +APoO6_APoO12 = IGNORE ; +APoO6_APhO3 = IGNORE ; +APoO6_APhO5 = IGNORE ; +APoO6_APhO7 = IGNORE ; +APoO6_APhO9 = IGNORE ; +APoO6_APhO4 = IGNORE ; +APoO6_APhO6 = IGNORE ; +APoO6_APhO8 = IGNORE ; +APoO6_NC101 = IGNORE ; +APoO6_APA = IGNORE ; +APoO6_APB = IGNORE ; +APoO6_C920 = IGNORE ; +APoO6_APNA = IGNORE ; +APoO6_C89C = IGNORE ; +APoO6_C96C = IGNORE ; +APoO6_C922 = IGNORE ; +APoO6_C98 = IGNORE ; +APoO6_C109 = IGNORE ; +APoO6_C921 = IGNORE ; +APoO6_NC102 = IGNORE ; +APoO6_C97 = IGNORE ; +APoO6_C107 = IGNORE ; +APoO6_C85C = IGNORE ; +APoO6_C811C = IGNORE ; +APoO6_C108 = IGNORE ; +APoO6_C96 = IGNORE ; +APoO6_APNB = IGNORE ; +APoO6_PIN = IGNORE ; +APoO6_C106 = IGNORE ; +APoO6_APC = IGNORE ; +APoO8_APoO8 = IGNORE ; +APoO8_APoO10 = IGNORE ; +APoO8_APoO12 = IGNORE ; +APoO8_APhO3 = IGNORE ; +APoO8_APhO5 = IGNORE ; +APoO8_APhO7 = IGNORE ; +APoO8_APhO9 = IGNORE ; +APoO8_APhO4 = IGNORE ; +APoO8_APhO6 = IGNORE ; +APoO8_APhO8 = IGNORE ; +APoO8_NC101 = IGNORE ; +APoO8_APA = IGNORE ; +APoO8_APB = IGNORE ; +APoO8_C920 = IGNORE ; +APoO8_APNA = IGNORE ; +APoO8_C89C = IGNORE ; +APoO8_C96C = IGNORE ; +APoO8_C922 = IGNORE ; +APoO8_C98 = IGNORE ; +APoO8_C109 = IGNORE ; +APoO8_C921 = IGNORE ; +APoO8_NC102 = IGNORE ; +APoO8_C97 = IGNORE ; +APoO8_C107 = IGNORE ; +APoO8_C85C = IGNORE ; +APoO8_C811C = IGNORE ; +APoO8_C108 = IGNORE ; +APoO8_C96 = IGNORE ; +APoO8_APNB = IGNORE ; +APoO8_PIN = IGNORE ; +APoO8_C106 = IGNORE ; +APoO8_APC = IGNORE ; +APoO10_APoO10 = IGNORE ; +APoO10_APoO12 = IGNORE ; +APoO10_APhO3 = IGNORE ; +APoO10_APhO5 = IGNORE ; +APoO10_APhO7 = IGNORE ; +APoO10_APhO9 = IGNORE ; +APoO10_APhO4 = IGNORE ; +APoO10_APhO6 = IGNORE ; +APoO10_APhO8 = IGNORE ; +APoO10_NC101 = IGNORE ; +APoO10_APA = IGNORE ; +APoO10_APB = IGNORE ; +APoO10_C920 = IGNORE ; +APoO10_APNA = IGNORE ; +APoO10_C89C = IGNORE ; +APoO10_C96C = IGNORE ; +APoO10_C922 = IGNORE ; +APoO10_C98 = IGNORE ; +APoO10_C109 = IGNORE ; +APoO10_C921 = IGNORE ; +APoO10_NC102 = IGNORE ; +APoO10_C97 = IGNORE ; +APoO10_C107 = IGNORE ; +APoO10_C85C = IGNORE ; +APoO10_C811C = IGNORE ; +APoO10_C108 = IGNORE ; +APoO10_C96 = IGNORE ; +APoO10_APNB = IGNORE ; +APoO10_PIN = IGNORE ; +APoO10_C106 = IGNORE ; +APoO10_APC = IGNORE ; +APoO12_APoO12 = IGNORE ; +APoO12_APhO3 = IGNORE ; +APoO12_APhO5 = IGNORE ; +APoO12_APhO7 = IGNORE ; +APoO12_APhO9 = IGNORE ; +APoO12_APhO4 = IGNORE ; +APoO12_APhO6 = IGNORE ; +APoO12_APhO8 = IGNORE ; +APoO12_NC101 = IGNORE ; +APoO12_APA = IGNORE ; +APoO12_APB = IGNORE ; +APoO12_C920 = IGNORE ; +APoO12_APNA = IGNORE ; +APoO12_C89C = IGNORE ; +APoO12_C96C = IGNORE ; +APoO12_C922 = IGNORE ; +APoO12_C98 = IGNORE ; +APoO12_C109 = IGNORE ; +APoO12_C921 = IGNORE ; +APoO12_NC102 = IGNORE ; +APoO12_C97 = IGNORE ; +APoO12_C107 = IGNORE ; +APoO12_C85C = IGNORE ; +APoO12_C811C = IGNORE ; +APoO12_C108 = IGNORE ; +APoO12_C96 = IGNORE ; +APoO12_APNB = IGNORE ; +APoO12_PIN = IGNORE ; +APoO12_C106 = IGNORE ; +APoO12_APC = IGNORE ; +APhO3_APhO3 = IGNORE ; +APhO3_APhO5 = IGNORE ; +APhO3_APhO7 = IGNORE ; +APhO3_APhO9 = IGNORE ; +APhO3_APhO4 = IGNORE ; +APhO3_APhO6 = IGNORE ; +APhO3_APhO8 = IGNORE ; +APhO3_NC101 = IGNORE ; +APhO3_APA = IGNORE ; +APhO3_APB = IGNORE ; +APhO3_C920 = IGNORE ; +APhO3_APNA = IGNORE ; +APhO3_C89C = IGNORE ; +APhO3_C96C = IGNORE ; +APhO3_C922 = IGNORE ; +APhO3_C98 = IGNORE ; +APhO3_C109 = IGNORE ; +APhO3_C921 = IGNORE ; +APhO3_NC102 = IGNORE ; +APhO3_C97 = IGNORE ; +APhO3_C107 = IGNORE ; +APhO3_C85C = IGNORE ; +APhO3_C811C = IGNORE ; +APhO3_C108 = IGNORE ; +APhO3_C96 = IGNORE ; +APhO3_APNB = IGNORE ; +APhO3_PIN = IGNORE ; +APhO3_C106 = IGNORE ; +APhO3_APC = IGNORE ; +APhO5_APhO5 = IGNORE ; +APhO5_APhO7 = IGNORE ; +APhO5_APhO9 = IGNORE ; +APhO5_APhO4 = IGNORE ; +APhO5_APhO6 = IGNORE ; +APhO5_APhO8 = IGNORE ; +APhO5_NC101 = IGNORE ; +APhO5_APA = IGNORE ; +APhO5_APB = IGNORE ; +APhO5_C920 = IGNORE ; +APhO5_APNA = IGNORE ; +APhO5_C89C = IGNORE ; +APhO5_C96C = IGNORE ; +APhO5_C922 = IGNORE ; +APhO5_C98 = IGNORE ; +APhO5_C109 = IGNORE ; +APhO5_C921 = IGNORE ; +APhO5_NC102 = IGNORE ; +APhO5_C97 = IGNORE ; +APhO5_C107 = IGNORE ; +APhO5_C85C = IGNORE ; +APhO5_C811C = IGNORE ; +APhO5_C108 = IGNORE ; +APhO5_C96 = IGNORE ; +APhO5_APNB = IGNORE ; +APhO5_PIN = IGNORE ; +APhO5_C106 = IGNORE ; +APhO5_APC = IGNORE ; +APhO7_APhO7 = IGNORE ; +APhO7_APhO9 = IGNORE ; +APhO7_APhO4 = IGNORE ; +APhO7_APhO6 = IGNORE ; +APhO7_APhO8 = IGNORE ; +APhO7_NC101 = IGNORE ; +APhO7_APA = IGNORE ; +APhO7_APB = IGNORE ; +APhO7_C920 = IGNORE ; +APhO7_APNA = IGNORE ; +APhO7_C89C = IGNORE ; +APhO7_C96C = IGNORE ; +APhO7_C922 = IGNORE ; +APhO7_C98 = IGNORE ; +APhO7_C109 = IGNORE ; +APhO7_C921 = IGNORE ; +APhO7_NC102 = IGNORE ; +APhO7_C97 = IGNORE ; +APhO7_C107 = IGNORE ; +APhO7_C85C = IGNORE ; +APhO7_C811C = IGNORE ; +APhO7_C108 = IGNORE ; +APhO7_C96 = IGNORE ; +APhO7_APNB = IGNORE ; +APhO7_PIN = IGNORE ; +APhO7_C106 = IGNORE ; +APhO7_APC = IGNORE ; +APhO9_APhO9 = IGNORE ; +APhO9_APhO4 = IGNORE ; +APhO9_APhO6 = IGNORE ; +APhO9_APhO8 = IGNORE ; +APhO9_NC101 = IGNORE ; +APhO9_APA = IGNORE ; +APhO9_APB = IGNORE ; +APhO9_C920 = IGNORE ; +APhO9_APNA = IGNORE ; +APhO9_C89C = IGNORE ; +APhO9_C96C = IGNORE ; +APhO9_C922 = IGNORE ; +APhO9_C98 = IGNORE ; +APhO9_C109 = IGNORE ; +APhO9_C921 = IGNORE ; +APhO9_NC102 = IGNORE ; +APhO9_C97 = IGNORE ; +APhO9_C107 = IGNORE ; +APhO9_C85C = IGNORE ; +APhO9_C811C = IGNORE ; +APhO9_C108 = IGNORE ; +APhO9_C96 = IGNORE ; +APhO9_APNB = IGNORE ; +APhO9_PIN = IGNORE ; +APhO9_C106 = IGNORE ; +APhO9_APC = IGNORE ; +APhO4_APhO4 = IGNORE ; +APhO4_APhO6 = IGNORE ; +APhO4_APhO8 = IGNORE ; +APhO4_NC101 = IGNORE ; +APhO4_APA = IGNORE ; +APhO4_APB = IGNORE ; +APhO4_C920 = IGNORE ; +APhO4_APNA = IGNORE ; +APhO4_C89C = IGNORE ; +APhO4_C96C = IGNORE ; +APhO4_C922 = IGNORE ; +APhO4_C98 = IGNORE ; +APhO4_C109 = IGNORE ; +APhO4_C921 = IGNORE ; +APhO4_NC102 = IGNORE ; +APhO4_C97 = IGNORE ; +APhO4_C107 = IGNORE ; +APhO4_C85C = IGNORE ; +APhO4_C811C = IGNORE ; +APhO4_C108 = IGNORE ; +APhO4_C96 = IGNORE ; +APhO4_APNB = IGNORE ; +APhO4_PIN = IGNORE ; +APhO4_C106 = IGNORE ; +APhO4_APC = IGNORE ; +APhO6_APhO6 = IGNORE ; +APhO6_APhO8 = IGNORE ; +APhO6_NC101 = IGNORE ; +APhO6_APA = IGNORE ; +APhO6_APB = IGNORE ; +APhO6_C920 = IGNORE ; +APhO6_APNA = IGNORE ; +APhO6_C89C = IGNORE ; +APhO6_C96C = IGNORE ; +APhO6_C922 = IGNORE ; +APhO6_C98 = IGNORE ; +APhO6_C109 = IGNORE ; +APhO6_C921 = IGNORE ; +APhO6_NC102 = IGNORE ; +APhO6_C97 = IGNORE ; +APhO6_C107 = IGNORE ; +APhO6_C85C = IGNORE ; +APhO6_C811C = IGNORE ; +APhO6_C108 = IGNORE ; +APhO6_C96 = IGNORE ; +APhO6_APNB = IGNORE ; +APhO6_PIN = IGNORE ; +APhO6_C106 = IGNORE ; +APhO6_APC = IGNORE ; +APhO8_APhO8 = IGNORE ; +APhO8_NC101 = IGNORE ; +APhO8_APA = IGNORE ; +APhO8_APB = IGNORE ; +APhO8_C920 = IGNORE ; +APhO8_APNA = IGNORE ; +APhO8_C89C = IGNORE ; +APhO8_C96C = IGNORE ; +APhO8_C922 = IGNORE ; +APhO8_C98 = IGNORE ; +APhO8_C109 = IGNORE ; +APhO8_C921 = IGNORE ; +APhO8_NC102 = IGNORE ; +APhO8_C97 = IGNORE ; +APhO8_C107 = IGNORE ; +APhO8_C85C = IGNORE ; +APhO8_C811C = IGNORE ; +APhO8_C108 = IGNORE ; +APhO8_C96 = IGNORE ; +APhO8_APNB = IGNORE ; +APhO8_PIN = IGNORE ; +APhO8_C106 = IGNORE ; +APhO8_APC = IGNORE ; +NC101_NC101 = IGNORE ; +NC101_APA = IGNORE ; +NC101_APB = IGNORE ; +NC101_C920 = IGNORE ; +NC101_APNA = IGNORE ; +NC101_C89C = IGNORE ; +NC101_C96C = IGNORE ; +NC101_C922 = IGNORE ; +NC101_C98 = IGNORE ; +NC101_C109 = IGNORE ; +NC101_C921 = IGNORE ; +NC101_NC102 = IGNORE ; +NC101_C97 = IGNORE ; +NC101_C107 = IGNORE ; +NC101_C85C = IGNORE ; +NC101_C811C = IGNORE ; +NC101_C108 = IGNORE ; +NC101_C96 = IGNORE ; +NC101_APNB = IGNORE ; +NC101_PIN = IGNORE ; +NC101_C106 = IGNORE ; +NC101_APC = IGNORE ; +APA_APA = IGNORE ; +APA_APB = IGNORE ; +APA_C920 = IGNORE ; +APA_APNA = IGNORE ; +APA_C89C = IGNORE ; +APA_C96C = IGNORE ; +APA_C922 = IGNORE ; +APA_C98 = IGNORE ; +APA_C109 = IGNORE ; +APA_C921 = IGNORE ; +APA_NC102 = IGNORE ; +APA_C97 = IGNORE ; +APA_C107 = IGNORE ; +APA_C85C = IGNORE ; +APA_C811C = IGNORE ; +APA_C108 = IGNORE ; +APA_C96 = IGNORE ; +APA_APNB = IGNORE ; +APA_PIN = IGNORE ; +APA_C106 = IGNORE ; +APA_APC = IGNORE ; +APB_APB = IGNORE ; +APB_C920 = IGNORE ; +APB_APNA = IGNORE ; +APB_C89C = IGNORE ; +APB_C96C = IGNORE ; +APB_C922 = IGNORE ; +APB_C98 = IGNORE ; +APB_C109 = IGNORE ; +APB_C921 = IGNORE ; +APB_NC102 = IGNORE ; +APB_C97 = IGNORE ; +APB_C107 = IGNORE ; +APB_C85C = IGNORE ; +APB_C811C = IGNORE ; +APB_C108 = IGNORE ; +APB_C96 = IGNORE ; +APB_APNB = IGNORE ; +APB_PIN = IGNORE ; +APB_C106 = IGNORE ; +APB_APC = IGNORE ; +C920_C920 = IGNORE ; +C920_APNA = IGNORE ; +C920_C89C = IGNORE ; +C920_C96C = IGNORE ; +C920_C922 = IGNORE ; +C920_C98 = IGNORE ; +C920_C109 = IGNORE ; +C920_C921 = IGNORE ; +C920_NC102 = IGNORE ; +C920_C97 = IGNORE ; +C920_C107 = IGNORE ; +C920_C85C = IGNORE ; +C920_C811C = IGNORE ; +C920_C108 = IGNORE ; +C920_C96 = IGNORE ; +C920_APNB = IGNORE ; +C920_PIN = IGNORE ; +C920_C106 = IGNORE ; +C920_APC = IGNORE ; +APNA_APNA = IGNORE ; +APNA_C89C = IGNORE ; +APNA_C96C = IGNORE ; +APNA_C922 = IGNORE ; +APNA_C98 = IGNORE ; +APNA_C109 = IGNORE ; +APNA_C921 = IGNORE ; +APNA_NC102 = IGNORE ; +APNA_C97 = IGNORE ; +APNA_C107 = IGNORE ; +APNA_C85C = IGNORE ; +APNA_C811C = IGNORE ; +APNA_C108 = IGNORE ; +APNA_C96 = IGNORE ; +APNA_APNB = IGNORE ; +APNA_C920 = IGNORE ; +APNA_PIN = IGNORE ; +APNA_C106 = IGNORE ; +APNA_APC = IGNORE ; +C89C_C89C = IGNORE ; +C89C_C96C = IGNORE ; +C89C_C922 = IGNORE ; +C89C_C98 = IGNORE ; +C89C_C109 = IGNORE ; +C89C_C921 = IGNORE ; +C89C_NC102 = IGNORE ; +C89C_C97 = IGNORE ; +C89C_C107 = IGNORE ; +C89C_C85C = IGNORE ; +C89C_C811C = IGNORE ; +C89C_C108 = IGNORE ; +C89C_C96 = IGNORE ; +C89C_APNB = IGNORE ; +C89C_C920 = IGNORE ; +C89C_PIN = IGNORE ; +C89C_C106 = IGNORE ; +C89C_APC = IGNORE ; +C96C_C96C = IGNORE ; +C96C_C922 = IGNORE ; +C96C_C98 = IGNORE ; +C96C_C109 = IGNORE ; +C96C_C921 = IGNORE ; +C96C_NC102 = IGNORE ; +C96C_C97 = IGNORE ; +C96C_C107 = IGNORE ; +C96C_C85C = IGNORE ; +C96C_C811C = IGNORE ; +C96C_C108 = IGNORE ; +C96C_C96 = IGNORE ; +C96C_APNB = IGNORE ; +C96C_C920 = IGNORE ; +C96C_PIN = IGNORE ; +C96C_C106 = IGNORE ; +C96C_APC = IGNORE ; +C922_C922 = IGNORE ; +C922_C98 = IGNORE ; +C922_C109 = IGNORE ; +C922_C921 = IGNORE ; +C922_NC102 = IGNORE ; +C922_C97 = IGNORE ; +C922_C107 = IGNORE ; +C922_C85C = IGNORE ; +C922_C811C = IGNORE ; +C922_C108 = IGNORE ; +C922_C96 = IGNORE ; +C922_APNB = IGNORE ; +C922_C920 = IGNORE ; +C922_PIN = IGNORE ; +C922_C106 = IGNORE ; +C922_APC = IGNORE ; +C98_C98 = IGNORE ; +C98_C109 = IGNORE ; +C98_C921 = IGNORE ; +C98_NC102 = IGNORE ; +C98_C97 = IGNORE ; +C98_C107 = IGNORE ; +C98_C85C = IGNORE ; +C98_C811C = IGNORE ; +C98_C108 = IGNORE ; +C98_C96 = IGNORE ; +C98_APNB = IGNORE ; +C98_C920 = IGNORE ; +C98_PIN = IGNORE ; +C98_C106 = IGNORE ; +C98_APC = IGNORE ; +C109_C109 = IGNORE ; +C109_C921 = IGNORE ; +C109_NC102 = IGNORE ; +C109_C97 = IGNORE ; +C109_C107 = IGNORE ; +C109_C85C = IGNORE ; +C109_C811C = IGNORE ; +C109_C108 = IGNORE ; +C109_C96 = IGNORE ; +C109_APNB = IGNORE ; +C109_C920 = IGNORE ; +C109_PIN = IGNORE ; +C109_C106 = IGNORE ; +C109_APC = IGNORE ; +C921_C921 = IGNORE ; +C921_NC102 = IGNORE ; +C921_C97 = IGNORE ; +C921_C107 = IGNORE ; +C921_C85C = IGNORE ; +C921_C811C = IGNORE ; +C921_C108 = IGNORE ; +C921_C96 = IGNORE ; +C921_APNB = IGNORE ; +C921_C920 = IGNORE ; +C921_PIN = IGNORE ; +C921_C106 = IGNORE ; +C921_APC = IGNORE ; +NC102_NC102 = IGNORE ; +NC102_C97 = IGNORE ; +NC102_C107 = IGNORE ; +NC102_C85C = IGNORE ; +NC102_C811C = IGNORE ; +NC102_C108 = IGNORE ; +NC102_C96 = IGNORE ; +NC102_APNB = IGNORE ; +NC102_C920 = IGNORE ; +NC102_PIN = IGNORE ; +NC102_C106 = IGNORE ; +NC102_APC = IGNORE ; +C97_C97 = IGNORE ; +C97_C107 = IGNORE ; +C97_C85C = IGNORE ; +C97_C811C = IGNORE ; +C97_C108 = IGNORE ; +C97_C96 = IGNORE ; +C97_APNB = IGNORE ; +C97_C920 = IGNORE ; +C97_PIN = IGNORE ; +C97_C106 = IGNORE ; +C97_APC = IGNORE ; +C107_C107 = IGNORE ; +C107_C85C = IGNORE ; +C107_C811C = IGNORE ; +C107_C108 = IGNORE ; +C107_C96 = IGNORE ; +C107_APNB = IGNORE ; +C107_C920 = IGNORE ; +C107_PIN = IGNORE ; +C107_C106 = IGNORE ; +C107_APC = IGNORE ; +C85C_C85C = IGNORE ; +C85C_C811C = IGNORE ; +C85C_C108 = IGNORE ; +C85C_C96 = IGNORE ; +C85C_APNB = IGNORE ; +C85C_C920 = IGNORE ; +C85C_PIN = IGNORE ; +C85C_C106 = IGNORE ; +C85C_APC = IGNORE ; +C811C_C811C = IGNORE ; +C811C_C108 = IGNORE ; +C811C_C96 = IGNORE ; +C811C_APNB = IGNORE ; +C811C_C920 = IGNORE ; +C811C_PIN = IGNORE ; +C811C_C106 = IGNORE ; +C811C_APC = IGNORE ; +C108_C108 = IGNORE ; +C108_C96 = IGNORE ; +C108_APNB = IGNORE ; +C108_C920 = IGNORE ; +C108_PIN = IGNORE ; +C108_C106 = IGNORE ; +C108_APC = IGNORE ; +C96_C96 = IGNORE ; +C96_APNB = IGNORE ; +C96_C920 = IGNORE ; +C96_PIN = IGNORE ; +C96_C106 = IGNORE ; +C96_APC = IGNORE ; +APNB_APNB = IGNORE ; +APNB_C920 = IGNORE ; +APNB_PIN = IGNORE ; +APNB_C106 = IGNORE ; +APNB_APC = IGNORE ; +PIN_PIN = IGNORE ; +PIN_C106 = IGNORE ; +PIN_APC = IGNORE ; +C106_C106 = IGNORE ; +C106_APC = IGNORE ; +APC_APC = IGNORE ; + + + +{ Peroxy radicals. } +{ WARNING: The following species do not have SMILES strings in the database. + If any of these are peroxy radicals the RO2 sum will be wrong. + } +#INLINE F90_RCONST + USE constants + !end of USE statements + ! + ! start of executable statements + RO2 = & + C(ind_NAPINAO2) + C(ind_NAPINBO2) + C(ind_APINAO2) + C(ind_APINBO2) + & + C(ind_APINCO2) + C(ind_C107O2) + C(ind_C109O2) + C(ind_C96O2) + & + C(ind_NC101O2) + C(ind_C96CO3) + C(ind_C720O2) + C(ind_PINALO2) + & + C(ind_C108O2) + C(ind_C89CO3) + C(ind_C920CO3) + C(ind_C920O2) + & + C(ind_C97O2) + C(ind_C85CO3) + C(ind_C85O2) + C(ind_CH3COCH2O2) + & + C(ind_CH3CO3) + C(ind_CH3O2) + C(ind_C719O2) + C(ind_NC102O2) + & + C(ind_C106O2) + C(ind_C717O2) + C(ind_C811CO3) + C(ind_C89O2) + & + C(ind_C921O2) + C(ind_C98O2) + C(ind_C86O2) + C(ind_CO235C6CO3) + & + C(ind_CHOC3COCO3) + C(ind_NC71O2) + C(ind_C811O2) + C(ind_CHOC3COO2) + & + C(ind_H3C25C6CO3) + C(ind_H3C25C6O2) + C(ind_CO235C6O2) + & + C(ind_C716O2) + C(ind_C810O2) + C(ind_C922O2) + C(ind_C614O2) + & + C(ind_C511O2) + C(ind_C812O2) + C(ind_C721CO3) + C(ind_C721O2) + & + C(ind_HCOCH2CO3) + C(ind_BIACETO2) + C(ind_HOCH2CO3) + & + C(ind_H3C2C4CO3) + C(ind_HMVKAO2) + C(ind_CO23C4CO3) + & + C(ind_C312COCO3) + C(ind_CHOCOCH2O2) + C(ind_NC72O2) + C(ind_C514O2) + & + C(ind_HCOCH2O2) + C(ind_C621O2) + C(ind_C813O2) + C(ind_C722O2) + & + C(ind_CO2H3CO3) + C(ind_NC61CO3) + C(ind_HCOCO3) + C(ind_C516O2) + & + C(ind_C44O2) + C(ind_H1C23C4CO3) + C(ind_H1C23C4O2 ) + & + C(ind_APo_RO2_O4) + C(ind_APo_RO2_O6) + C(ind_APo_RO2_O8) + C(ind_APo_RO2_O10) + & + C(ind_APo_RO2_O12) + C(ind_APo_RO2_O14) + C(ind_APo_RO2_O5) + C(ind_APo_RO2_O7) + & + C(ind_APo_RO2_O9) + C(ind_APo_RO2_O11) + C(ind_APo_RO2_O13) + C(ind_APh_RO2_O4) + & + C(ind_APh_RO2_O6) + C(ind_APh_RO2_O8) + C(ind_APh_RO2_O10) + C(ind_APh_RO2_O5) + & + C(ind_APh_RO2_O7) + C(ind_APh_RO2_O9) + C(ind_NC101O2) + C(ind_APINAO2) + & + C(ind_APINBO2) + C(ind_C920O2) + C(ind_NAPINAO2) + C(ind_C89CO3) + & + C(ind_C96CO3) + C(ind_C922O2) + C(ind_C98O2) + C(ind_C109O2) + & + C(ind_C921O2) + C(ind_NC102O2) + C(ind_C97O2) + C(ind_C107O2) + & + C(ind_C85CO3) + C(ind_C811CO3) + C(ind_C108O2) + C(ind_C96O2) + & + C(ind_NAPINBO2) + C(ind_C920CO3) + C(ind_PINALO2) + C(ind_C106O2) + & + C(ind_APINCO2) + KRO2NO = 2.7D-12*EXP(360/TEMP) +KRO2HO2 = 2.91D-13*EXP(1300/TEMP) +KAPHO2 = 5.2D-13*EXP(980/TEMP) +KAPNO = 7.5D-12*EXP(290/TEMP) +KRO2NO3 = 2.3D-12 +KNO3AL = 1.44D-12*EXP(-1862/TEMP) +KDEC = 1.00D+06 +KROPRIM = 2.50D-14*EXP(-300/TEMP) +KROSEC = 2.50D-14*EXP(-300/TEMP) +KCH3O2 = 1.03D-13*EXP(365/TEMP) +K298CH3O2 = 3.5D-13 +K14ISOM1 = 3.00D7*EXP(-5300/TEMP) +KD0 = 1.10D-05*M*EXP(-10100/TEMP) +KDI = 1.90D17*EXP(-14100/TEMP) +KRD = KD0/KDI +FCD = 0.30 +NCD = 0.75-1.27*(LOG10(FCD)) +FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) +KBPAN = (KD0*KDI)*FD/(KD0+KDI) +KC0 = 3.28D-28*M*(TEMP/300)**-6.87 +KCI = 1.125D-11*(TEMP/300)**-1.105 +KRC = KC0/KCI +FCC = 0.30 +NC = 0.75-1.27*(LOG10(FCC)) +FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) +KFPAN = (KC0*KCI)*FC/(KC0+KCI) +K10 = 1.0D-31*M*(TEMP/300)**-1.6 +K1I = 5.0D-11*(TEMP/300)**-0.3 +KR1 = K10/K1I +FC1 = 0.85 +NC1 = 0.75-1.27*(LOG10(FC1)) +F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) +KMT01 = (K10*K1I)*F1/(K10+K1I) +K20 = 1.3D-31*M*(TEMP/300)**-1.5 +K2I = 2.3D-11*(TEMP/300)**0.24 +KR2 = K20/K2I +FC2 = 0.6 +NC2 = 0.75-1.27*(LOG10(FC2)) +F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) +KMT02 = (K20*K2I)*F2/(K20+K2I) +K30 = 3.6D-30*M*(TEMP/300)**-4.1 +K3I = 1.9D-12*(TEMP/300)**0.2 +KR3 = K30/K3I +FC3 = 0.35 +NC3 = 0.75-1.27*(LOG10(FC3)) +F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) +KMT03 = (K30*K3I)*F3/(K30+K3I) +K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) +K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) +KR4 = K40/K4I +FC4 = 0.35 +NC4 = 0.75-1.27*(LOG10(FC4)) +F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) +KMT04 = (K40*K4I)*F4/(K40+K4I) +KMT05 = 1.44D-13*(1+(M/4.2D+19)) +KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) +K70 = 7.4D-31*M*(TEMP/300)**-2.4 +K7I = 3.3D-11*(TEMP/300)**-0.3 +KR7 = K70/K7I +FC7 = 0.81 +NC7 = 0.75-1.27*(LOG10(FC7)) +F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) +KMT07 = (K70*K7I)*F7/(K70+K7I) +K80 = 3.2D-30*M*(TEMP/300)**-4.5 +K8I = 3.0D-11 +KR8 = K80/K8I +FC8 = 0.41 +NC8 = 0.75-1.27*(LOG10(FC8)) +F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) +KMT08 = (K80*K8I)*F8/(K80+K8I) +K90 = 1.4D-31*M*(TEMP/300)**-3.1 +K9I = 4.0D-12 +KR9 = K90/K9I +FC9 = 0.4 +NC9 = 0.75-1.27*(LOG10(FC9)) +F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) +KMT09 = (K90*K9I)*F9/(K90+K9I) +K100 = 4.10D-05*M*EXP(-10650/TEMP) +K10I = 6.0D+15*EXP(-11170/TEMP) +KR10 = K100/K10I +FC10 = 0.4 +NC10 = 0.75-1.27*(LOG10(FC10)) +F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) +KMT10 = (K100*K10I)*F10/(K100+K10I) +K1 = 2.40D-14*EXP(460/TEMP) +K3 = 6.50D-34*EXP(1335/TEMP) +K4 = 2.70D-17*EXP(2199/TEMP) +K2 = (K3*M)/(1+(K3*M/K4)) +KMT11 = K1 + K2 +K120 = 2.5D-31*M*(TEMP/300)**-2.6 +K12I = 2.0D-12 +KR12 = K120/K12I +FC12 = 0.53 +NC12 = 0.75-1.27*(LOG10(FC12)) +F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) +KMT12 = (K120*K12I*F12)/(K120+K12I) +K130 = 2.5D-30*M*(TEMP/300)**-5.5 +K13I = 1.8D-11 +KR13 = K130/K13I +FC13 = 0.36 +NC13 = 0.75-1.27*(LOG10(FC13)) +F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) +KMT13 = (K130*K13I)*F13/(K130+K13I) +K140 = 9.0D-5*EXP(-9690/TEMP)*M +K14I = 1.1D+16*EXP(-10560/TEMP) +KR14 = K140/K14I +FC14 = 0.36 +NC14 = 0.75-1.27*(LOG10(FC14)) +F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) +KMT14 = (K140*K14I)*F14/(K140+K14I) +K150 = 8.6D-29*M*(TEMP/300)**-3.1 +K15I = 9.0D-12*(TEMP/300)**-0.85 +KR15 = K150/K15I +FC15 = 0.48 +NC15 = 0.75-1.27*(LOG10(FC15)) +F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) +KMT15 = (K150*K15I)*F15/(K150+K15I) +K160 = 8D-27*M*(TEMP/300)**-3.5 +K16I = 3.0D-11*(TEMP/300)**-1 +KR16 = K160/K16I +FC16 = 0.5 +NC16 = 0.75-1.27*(LOG10(FC16)) +F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) +KMT16 = (K160*K16I)*F16/(K160+K16I) +K170 = 5.0D-30*M*(TEMP/300)**-1.5 +K17I = 1.0D-12 +KR17 = K170/K17I +FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) +NC17 = 0.75-1.27*(LOG10(FC17)) +F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) +KMT17 = (K170*K17I*F17)/(K170+K17I) +KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) +KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M +KPPNI = 8.3D+16*EXP(-13940/TEMP) +KRPPN = KPPN0/KPPNI +FCPPN = 0.36 +NCPPN = 0.75-1.27*(LOG10(FCPPN)) +FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) +KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) +KRO2 = 1.26D-12*RO2 +CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) + #ENDINLINE +{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} +#EQUATIONS +{1.} O = O3 : 5.6D-34*N2*(TEMP/300)**-2.6*O2+6.0D-34*O2*(TEMP/300)**-2.6*O2 ; +{2.} O + O3 = fragdummy : 8.0D-12*EXP(-2060/TEMP) ; +{3.} O + NO = NO2 : KMT01 ; +{4.} O + NO2 = NO : 5.5D-12*EXP(188/TEMP) ; +{5.} O + NO2 = NO3 : KMT02 ; +{6.} O1D = O : 3.2D-11*EXP(67/TEMP)*O2+2.0D-11*EXP(130/TEMP)*N2 ; +{7.} NO + O3 = NO2 : 1.4D-12*EXP(-1310/TEMP) ; +{8.} NO2 + O3 = NO3 : 1.4D-13*EXP(-2470/TEMP) ; +{9.} NO + NO = NO2 + NO2 : 3.3D-39*EXP(530/TEMP)*O2 ; +{10.} NO + NO3 = NO2 + NO2 : 1.8D-11*EXP(110/TEMP) ; +{11.} NO2 + NO3 = NO + NO2 : 4.50D-14*EXP(-1260/TEMP) ; +{12.} NO2 + NO3 = N2O5 : KMT03 ; +{13.} O1D = OH + OH : 2.14D-10*H2O ; +{14.} OH + O3 = HO2 : 1.70D-12*EXP(-940/TEMP) ; +{15.} OH + H2 = HO2 : 7.7D-12*EXP(-2100/TEMP) ; +{16.} OH + CO = HO2 : KMT05 ; +{17.} OH + H2O2 = HO2 : 2.9D-12*EXP(-160/TEMP) ; +{18.} HO2 + O3 = OH : 2.03D-16*(TEMP/300)**4.57*EXP(693/TEMP) ; +{19.} OH + HO2 = fragdummy : 4.8D-11*EXP(250/TEMP) ; +{20.} HO2 + HO2 = H2O2 : 2.20D-13*KMT06*EXP(600/TEMP)+1.90D-33*M*KMT06*EXP(980/TEMP) ; +{21.} OH + NO = HONO : KMT07 ; +{22.} OH + NO2 = HNO3 : KMT08 ; +{23.} OH + NO3 = HO2 + NO2 : 2.0D-11 ; +{24.} HO2 + NO = OH + NO2 : 3.45D-12*EXP(270/TEMP) ; +{25.} HO2 + NO2 = HO2NO2 : KMT09 ; +{26.} OH + HO2NO2 = NO2 : 3.2D-13*EXP(690/TEMP)*1.0 ; +{27.} HO2 + NO3 = OH + NO2 : 4.0D-12 ; +{28.} OH + HONO = NO2 : 2.5D-12*EXP(260/TEMP) ; +{29.} OH + HNO3 = NO3 : KMT11 ; +{30.} O + SO2 = SO3 : 4.0D-32*EXP(-1000/TEMP)*M ; +{31.} OH + SO2 = HSO3 : KMT12 ; +{32.} HSO3 = HO2 + SO3 : 1.3D-12*EXP(-330/TEMP)*O2 ; +{33.} HNO3 = NA : 6.00D-06 ; +{34.} N2O5 = NA + NA : 4.00D-04 ; +{35.} SO3 = SA : 1.20D-15*H2O ; +{36.} O3 = O1D : J(1) ; +{37.} O3 = O : J(2) ; +{38.} H2O2 = OH + OH : J(3) ; +{39.} NO2 = NO + O : J(4) ; +{40.} NO3 = NO : J(5) ; +{41.} NO3 = NO2 + O : J(6) ; +{42.} HONO = OH + NO : J(7) ; +{43.} HNO3 = OH + NO2 : J(8) ; +{44.} N2O5 = NO2 + NO3 : KMT04 ; +{45.} HO2NO2 = HO2 + NO2 : KMT10 ; +{46.} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; +{47.} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; +{48.} APINENE + O3 = APINOOA : 8.05D-16*EXP(-640/TEMP)*0.6 ; +{49.} APINENE + O3 = APINOOB : 8.05D-16*EXP(-640/TEMP)*0.4 ; +{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.572 ; +{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.353 ; +{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.075 ; +{53.} NAPINAO2 + HO2 = NAPINAOOH : KRO2HO2*0.914 ; +{54.} NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; +{55.} NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; +{56.} NAPINAO2 = APINBNO3 : 6.70D-15*0.1*RO2 ; +{57.} NAPINAO2 = NAPINAO : 6.70D-15*0.9*RO2 ; +{58.} NAPINBO2 + HO2 = NAPINBOOH : KRO2HO2*0.914 ; +{59.} NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; +{60.} NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; +{61.} NAPINBO2 = APINANO3 : 2.50D-13*0.1*RO2 ; +{62.} NAPINBO2 = NAPINBO : 2.50D-13*0.8*RO2 ; +{63.} NAPINBO2 = NC101CO : 2.50D-13*0.1*RO2 ; +{64.} APINOOA = C107O2 + OH : KDEC*0.55 ; +{65.} APINOOA = C109O2 + OH : KDEC*0.45 ; +{66.} APINOOB = APINBOO : KDEC*0.50 ; +{67.} APINOOB = C96O2 + OH + CO : KDEC*0.50 ; +{68.} APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; +{69.} APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; +{70.} APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; +{71.} APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; +{72.} APINAO2 = APINAO : 9.20D-14*RO2*0.7 ; +{73.} APINAO2 = APINBOH : 9.20D-14*RO2*0.3 ; +{74.} APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; +{75.} APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; +{76.} APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; +{77.} APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; +{78.} APINBO2 = APINBCO : 8.80D-13*RO2*0.2 ; +{79.} APINBO2 = APINBO : 8.80D-13*RO2*0.6 ; +{80.} APINBO2 = APINBOH : 8.80D-13*RO2*0.2 ; +{81.} APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; +{82.} APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; +{83.} APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; +{84.} APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; +{85.} APINCO2 = APINCO : 6.70D-15*RO2*0.7 ; +{86.} APINCO2 = APINCOH : 6.70D-15*RO2*0.3 ; +{87.} NAPINAOOH + OH = NAPINAO2 : 6.87D-12 ; +{88.} NAPINAOOH = NAPINAO + OH : J(41) ; +{89.} NAPINAO = PINAL + NO2 : KDEC ; +{90.} APINBNO3 + OH = APINBCO + NO2 : 3.64D-12 ; +{91.} NAPINBOOH + OH = NAPINBO2 : 1.90D-12*EXP(190/TEMP) ; +{92.} NAPINBOOH + OH = NC101CO + OH : 1.23D-11 ; +{93.} NAPINBOOH = NAPINBO + OH : J(41) ; +{94.} NAPINBO = NC101CO + HO2 : KROSEC*O2 ; +{95.} NAPINBO = PINAL + NO2 : 4.00D+05 ; +{96.} APINANO3 + OH = PINAL + NO2 : 5.50D-12 ; +{97.} NC101CO + OH = NC101O2 : 5.55D-12 ; +{98.} NC101CO = C96CO3 + NO2 : J(55) ; +{99.} C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; +{100.} C107O2 + NO = C107O + NO2 : KRO2NO ; +{101.} C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; +{102.} C107O2 = C107O : 9.20D-14*0.7*RO2 ; +{103.} C107O2 = C107OH : 9.20D-14*0.3*RO2 ; +{104.} C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; +{105.} C109O2 + NO = C109O + NO2 : KRO2NO ; +{106.} C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; +{107.} C109O2 = C109CO : 2.00D-12*RO2*0.05 ; +{108.} C109O2 = C109O : 2.00D-12*RO2*0.90 ; +{109.} C109O2 = C109OH : 2.00D-12*RO2*0.05 ; +{110.} APINBOO + CO = PINAL : 1.20D-15 ; +{111.} APINBOO + NO = PINAL + NO2 : 1.00D-14 ; +{112.} APINBOO + NO2 = PINAL + NO3 : 1.00D-15 ; +{113.} APINBOO + SO2 = PINAL + SO3 : 7.00D-14 ; +{114.} APINBOO = PINAL + H2O2 : 1.40D-17*H2O ; +{115.} APINBOO = PINONIC : 2.00D-18*H2O ; +{116.} C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; +{117.} C96O2 + NO = C96NO3 : KRO2NO*0.157 ; +{118.} C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; +{119.} C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; +{120.} C96O2 = C96O : 1.30D-12*0.6*RO2 ; +{121.} C96O2 = C96OH : 1.30D-12*0.2*RO2 ; +{122.} C96O2 = NORPINAL : 1.30D-12*0.2*RO2 ; +{123.} APINAOOH + OH = APINAO2 : 1.83D-11 ; +{124.} APINAOOH = APINAO + OH : J(41) ; +{125.} APINAO = PINAL + HO2 : KDEC ; +{126.} APINBOH + OH = APINBCO + HO2 : 1.49D-11 ; +{127.} APINBOOH + OH = APINBCO + OH : 3.28D-11 ; +{128.} APINBOOH = APINBO + OH : J(41) ; +{129.} APINBO = PINAL + HO2 : KDEC ; +{130.} APINBCO + OH = C96CO3 : 8.18D-12 ; +{131.} APINCOOH + OH = APINCO2 : 1.03D-10 ; +{132.} APINCOOH = APINCO + OH : J(41) ; +{133.} APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87D-11 ; +{134.} APINCNO3 = APINCO + NO2 : J(55) ; +{135.} APINCO = CH3COCH3 + C720O2 : KDEC ; +{136.} APINCOH + OH = APINCO : 9.91D-11 ; +{137.} PINAL + NO3 = C96CO3 + HNO3 : 2.0D-14 ; +{138.} PINAL + OH = C96CO3 : 5.2D-12*EXP(600/TEMP)*0.772 ; +{139.} PINAL + OH = PINALO2 : 5.2D-12*EXP(600/TEMP)*0.228 ; +{140.} PINAL = C96O2 + CO + HO2 : J(15) ; +{141.} NC101O2 + HO2 = NC101OOH : KRO2HO2*0.914 ; +{142.} NC101O2 + NO = NC101O + NO2 : KRO2NO ; +{143.} NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; +{144.} NC101O2 = NC101O : 6.70D-15*RO2 ; +{145.} C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; +{146.} C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; +{147.} C96CO3 + HO2 = PINONIC + O3 : KAPHO2*0.15 ; +{148.} C96CO3 + NO = C96O2 + NO2 : KAPNO ; +{149.} C96CO3 + NO2 = C10PAN2 : KFPAN ; +{150.} C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; +{151.} C96CO3 = C96O2 : 1.00D-11*0.7*RO2 ; +{152.} C96CO3 = PINONIC : 1.00D-11*0.3*RO2 ; +{153.} C107OOH + OH = C107O2 : 3.01D-11 ; +{154.} C107OOH = C107O + OH : J(41)+J(15) ; +{155.} C107O = C108O2 : KDEC ; +{156.} C107OH + OH = C107O : 2.66D-11 ; +{157.} C107OH = C107O + HO2 : J(15) ; +{158.} C109OOH + OH = C109CO + OH : 5.47D-11 ; +{159.} C109OOH = C109O + OH : J(41)+J(15) ; +{160.} C109OOH = C89CO3 + HCHO + OH : J(22) ; +{161.} C109O = C89CO3 + HCHO : KDEC*0.80 ; +{162.} C109O = C920CO3 : KDEC*0.20 ; +{163.} C109CO + OH = C89CO3 + CO : 5.47D-11 ; +{164.} C109CO = C89CO3 + CO + HO2 : J(34)+J(15) ; +{165.} C109OH + OH = C109CO + HO2 : 4.45D-11 ; +{166.} C109OH = C89CO3 + HCHO + HO2 : J(22) ; +{167.} C109OH = C920O2 + CO + HO2 : J(15) ; +{168.} PINONIC + OH = C96O2 : 6.65D-12 ; +{169.} PINONIC = C96O2 + HO2 : J(22) ; +{170.} C96OOH + OH = C96O2 : 1.90D-12*EXP(190/TEMP) ; +{171.} C96OOH + OH = NORPINAL + OH : 1.30D-11 ; +{172.} C96OOH = C96O + OH : J(41)+J(22) ; +{173.} C96NO3 + OH = NORPINAL + NO2 : 2.88D-12 ; +{174.} C96NO3 = C96O + NO2 : J(53)+J(22) ; +{175.} C96O = C97O2 : 4.20D+10*EXP(-3523/TEMP) ; +{176.} C96OH + OH = NORPINAL + HO2 : 7.67D-12 ; +{177.} C96OH = C96O + HO2 : J(22) ; +{178.} NORPINAL + NO3 = C85CO3 + HNO3 : KNO3AL*8.5 ; +{179.} NORPINAL + OH = C85CO3 : 2.64D-11 ; +{180.} NORPINAL = C85O2 + CO + HO2 : J(15) ; +{181.} CH3COCH3 + OH = CH3COCH2O2 : 8.8D-12*EXP(-1320/TEMP) + 1.7D-14*EXP(423/TEMP) ; +{182.} CH3COCH3 = CH3CO3 + CH3O2 : J(21) ; +{183.} HCC7CO + OH = C719O2 : 1.19D-10 ; +{184.} C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; +{185.} C720O2 + NO = C720NO3 : KRO2NO*0.278 ; +{186.} C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; +{187.} C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; +{188.} C720O2 = C720O : 2.50D-13*RO2*0.6 ; +{189.} C720O2 = C720OH : 2.50D-13*RO2*0.2 ; +{190.} C720O2 = HCC7CO : 2.50D-13*RO2*0.2 ; +{191.} PINALO2 + HO2 = PINALOOH : KRO2HO2*0.914 ; +{192.} PINALO2 + NO = PINALNO3 : KRO2NO*0.050 ; +{193.} PINALO2 + NO = PINALO + NO2 : KRO2NO*0.950 ; +{194.} PINALO2 + NO3 = PINALO + NO2 : KRO2NO3 ; +{195.} PINALO2 = PINALO : 6.70D-15*0.7*RO2 ; +{196.} PINALO2 = PINALOH : 6.70D-15*0.3*RO2 ; +{197.} NC101OOH + OH = NC101O2 : 5.94D-12 ; +{198.} NC101OOH = NC101O + OH : J(41) ; +{199.} NC101O = NC102O2 : KDEC ; +{200.} PERPINONIC + OH = C96CO3 : 9.73D-12 ; +{201.} PERPINONIC = C96O2 + OH : J(41)+J(22) ; +{202.} C10PAN2 + OH = NORPINAL + CO + NO2 : 3.66D-12 ; +{203.} C10PAN2 = C96CO3 + NO2 : KBPAN ; +{204.} C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; +{205.} C108O2 + NO = C108NO3 : KRO2NO*0.125 ; +{206.} C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; +{207.} C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; +{208.} C108O2 = C108O : 6.70D-15*0.7*RO2 ; +{209.} C108O2 = C108OH : 6.70D-15*0.3*RO2 ; +{210.} C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; +{211.} C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; +{212.} C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; +{213.} C89CO3 + NO = C89CO2 + NO2 : KAPNO ; +{214.} C89CO3 + NO2 = C89PAN : KFPAN ; +{215.} C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; +{216.} C89CO3 = C89CO2 : 1.00D-11*RO2*0.7 ; +{217.} C89CO3 = C89CO2H : 1.00D-11*RO2*0.3 ; +{218.} HCHO = CO + HO2 + HO2 : J(11) ; +{219.} HCHO = H2 + CO : J(12) ; +{220.} NO3 + HCHO = HNO3 + CO + HO2 : 5.5D-16 ; +{221.} OH + HCHO = HO2 + CO : 5.4D-12*EXP(135/TEMP) ; +{222.} C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; +{223.} C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; +{224.} C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; +{225.} C920CO3 + NO = C920O2 + NO2 : KAPNO ; +{226.} C920CO3 + NO2 = C920PAN : KFPAN ; +{227.} C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; +{228.} C920CO3 = C920O2 : 1.00D-11*RO2*0.7 ; +{229.} C920CO3 = HOPINONIC : 1.00D-11*RO2*0.3 ; +{230.} C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; +{231.} C920O2 + NO = C920O + NO2 : KRO2NO ; +{232.} C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; +{233.} C920O2 = C920O : 1.30D-12*RO2 ; +{234.} C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; +{235.} C97O2 + NO = C97O + NO2 : KRO2NO ; +{236.} C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; +{237.} C97O2 = C97O : 6.70D-15*0.7*RO2 ; +{238.} C97O2 = C97OH : 6.70D-15*0.3*RO2 ; +{239.} C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; +{240.} C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; +{241.} C85CO3 + NO = C85O2 + NO2 : KAPNO ; +{242.} C85CO3 + NO2 = C9PAN2 : KFPAN ; +{243.} C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; +{244.} C85CO3 = C85O2 : 1.00D-11*RO2 ; +{245.} C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; +{246.} C85O2 + NO = C85O + NO2 : KRO2NO ; +{247.} C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; +{248.} C85O2 = C85O : 6.70D-15*RO2 ; +{249.} CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36D-13*EXP(1250/TEMP)*0.15 ; +{250.} CH3COCH2O2 + HO2 = HYPERACET : 1.36D-13*EXP(1250/TEMP)*0.85 ; +{251.} CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; +{252.} CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; +{253.} CH3COCH2O2 = ACETOL : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; +{254.} CH3COCH2O2 = CH3COCH2O : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.6 ; +{255.} CH3COCH2O2 = MGLYOX : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; +{256.} CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; +{257.} CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; +{258.} CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; +{259.} CH3CO3 + NO = NO2 + CH3O2 : 7.5D-12*EXP(290/TEMP) ; +{260.} CH3CO3 + NO2 = PAN : KFPAN ; +{261.} CH3CO3 + NO3 = NO2 + CH3O2 : 4.0D-12 ; +{262.} CH3CO3 = CH3CO2H : 1.00D-11*0.3*RO2 ; +{263.} CH3CO3 = CH3O2 : 1.00D-11*0.7*RO2 ; +{264.} CH3O2 + HO2 = CH3OOH : 3.8D-13*EXP(780/TEMP)*(1-1/(1+498*EXP(-1160/TEMP))) ; +{265.} CH3O2 + HO2 = HCHO : 3.8D-13*EXP(780/TEMP)*(1/(1+498*EXP(-1160/TEMP))) ; +{266.} CH3O2 + NO = CH3NO3 : 2.3D-12*EXP(360/TEMP)*0.001 ; +{267.} CH3O2 + NO = CH3O + NO2 : 2.3D-12*EXP(360/TEMP)*0.999 ; +{268.} CH3O2 + NO2 = CH3O2NO2 : KMT13 ; +{269.} CH3O2 + NO3 = CH3O + NO2 : 1.2D-12 ; +{270.} CH3O2 = CH3O : 2*KCH3O2*RO2*7.18*EXP(-885/TEMP) ; +{271.} CH3O2 = CH3OH : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; +{272.} CH3O2 = HCHO : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; +{273.} C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; +{274.} C719O2 + NO = C719NO3 : KRO2NO*0.042 ; +{275.} C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; +{276.} C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; +{277.} C719O2 = C719O : 9.20D-14*RO2*0.7 ; +{278.} C719O2 = C719OH : 9.20D-14*RO2*0.3 ; +{279.} C720OOH + OH = HCC7CO + OH : 1.27D-10 ; +{280.} C720OOH = C720O + OH : J(41) ; +{281.} C720NO3 + OH = HCC7CO + NO2 : 9.60D-11 ; +{282.} C720NO3 = C720O + NO2 : J(54) ; +{283.} C720O = HCC7CO + HO2 : KROSEC*O2 ; +{284.} C720OH + OH = HCC7CO + HO2 : 1.09D-10 ; +{285.} PINALOOH + OH = PINALO2 : 2.75D-11 ; +{286.} PINALOOH = PINALO + OH : J(41)+J(15) ; +{287.} PINALNO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.25D-11 ; +{288.} PINALNO3 = PINALO + NO2 : J(55)+J(15) ; +{289.} PINALO = C106O2 : KDEC ; +{290.} PINALOH + OH = PINALO : 2.41D-11 ; +{291.} PINALOH = PINALO + HO2 : J(22) ; +{292.} NC102O2 + HO2 = NC102OOH : KRO2HO2*0.914 ; +{293.} NC102O2 + NO = NC102O + NO2 : KRO2NO ; +{294.} NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; +{295.} NC102O2 = NC102O : 6.70D-15*RO2 ; +{296.} C108OOH + OH = C108O2 : 6.28D-11 ; +{297.} C108OOH = C108O + OH : J(41)+J(35) ; +{298.} C108NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.85D-11 ; +{299.} C108NO3 = C108O + NO2 : J(55)+J(35) ; +{300.} C108O = C717O2 + CH3COCH3 : KDEC ; +{301.} C108OH + OH = C108O : 5.93D-11 ; +{302.} C108OH = C108O + HO2 : J(35) ; +{303.} C89CO2 = C811CO3 : KDEC*0.80 ; +{304.} C89CO2 = C89O2 : KDEC*0.20 ; +{305.} C89CO2H + OH = C89CO2 : 2.69D-11 ; +{306.} C89CO2H = C89CO2 + HO2 : J(15) ; +{307.} C89CO3H + OH = C89CO3 : 3.00D-11 ; +{308.} C89CO3H = C89CO2 + OH : J(41)+J(15) ; +{309.} C89PAN + OH = CH3COCH3 + CO13C4CHO + CO + NO2 : 2.52D-11 ; +{310.} C89PAN = C89CO3 + NO2 : KBPAN ; +{311.} C920CO3H + OH = C920CO3 : 9.16D-12 ; +{312.} C920CO3H = C920O2 + OH : J(41)+J(22) ; +{313.} HOPINONIC + OH = C920O2 : 5.70D-12 ; +{314.} HOPINONIC = C920O2 + HO2 : J(22) ; +{315.} C920PAN + OH = C109OH + CO + NO2 : 5.56D-12 ; +{316.} C920PAN = C920CO3 + NO2 : KBPAN ; +{317.} C920OOH + OH = C920O2 : 2.36D-11 ; +{318.} C920OOH = C920O + OH : J(41)+J(22) ; +{319.} C920O = C921O2 : 4.20D+10*EXP(-3523/TEMP) ; +{320.} C97OOH + OH = C97O2 : 1.05D-11 ; +{321.} C97OOH = C97O + OH : J(41)+J(22) ; +{322.} C97O = C98O2 : KDEC ; +{323.} C97OH + OH = C97O : 7.20D-12 ; +{324.} C97OH = C97O + HO2 : J(22) ; +{325.} C85CO3H + OH = C85CO3 : 1.02D-11 ; +{326.} C85CO3H = C85O2 + OH : J(41)+J(22) ; +{327.} C9PAN2 + OH = C85OOH + CO + NO2 : 6.60D-12 ; +{328.} C9PAN2 = C85CO3 + NO2 : KBPAN ; +{329.} C85OOH + OH = C85O2 : 1.29D-11 ; +{330.} C85OOH = C85O + OH : J(41)+J(22) ; +{331.} C85O = C86O2 : KDEC ; +{332.} CH3COCH2O = CH3CO3 + HCHO : KDEC ; +{333.} HYPERACET + OH = CH3COCH2O2 : 1.90D-12*EXP(190/TEMP) ; +{334.} HYPERACET + OH = MGLYOX + OH : 8.39D-12 ; +{335.} HYPERACET = CH3CO3 + HCHO + OH : J(22) ; +{336.} HYPERACET = CH3COCH2O + OH : J(41) ; +{337.} ACETOL + OH = MGLYOX + HO2 : 1.6D-12*EXP(305/TEMP) ; +{338.} ACETOL = CH3CO3 + HCHO + HO2 : J(22) ; +{339.} MGLYOX = CH3CO3 + CO + HO2 : J(34) ; +{340.} NO3 + MGLYOX = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; +{341.} OH + MGLYOX = CH3CO3 + CO : 1.9D-12*EXP(575/TEMP) ; +{342.} CH3CO2H + OH = CH3O2 : 8.00D-13 ; +{343.} CH3CO3H + OH = CH3CO3 : 3.70D-12 ; +{344.} CH3CO3H = CH3O2 + OH : J(41) ; +{345.} PAN + OH = HCHO + CO + NO2 : 3D-14 ; +{346.} PAN = CH3CO3 + NO2 : KBPAN ; +{347.} CH3OOH = CH3O + OH : J(41) ; +{348.} OH + CH3OOH = CH3O2 : 5.3D-12*EXP(190/TEMP)*0.6 ; +{349.} OH + CH3OOH = HCHO + OH : 5.3D-12*EXP(190/TEMP)*0.4 ; +{350.} CH3NO3 = CH3O + NO2 : J(51) ; +{351.} OH + CH3NO3 = HCHO + NO2 : 4.0D-13*EXP(-845/TEMP) ; +{352.} CH3O = HCHO + HO2 : 7.2D-14*EXP(-1080/TEMP)*O2 ; +{353.} CH3O2NO2 = CH3O2 + NO2 : KMT14 ; +{354.} CH3OH + OH = HO2 + HCHO : 2.85D-12*EXP(-345/TEMP) ; +{355.} C719OOH + OH = C719O2 : 7.06D-11 ; +{356.} C719OOH = C719O + OH : J(41) ; +{357.} C719NO3 + OH = C716OH + NO2 : 1.26D-11 ; +{358.} C719O = C716OH + HO2 : KDEC ; +{359.} C719OH + OH = C719O : 6.72D-11 ; +{360.} CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; +{361.} CO235C6CHO + OH = CO235C6CO3 : 6.70D-11 ; +{362.} CO235C6CHO = CHOC3COCO3 + CH3CO3 : J(35) ; +{363.} C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; +{364.} C106O2 + NO = C106NO3 : KRO2NO*0.125 ; +{365.} C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; +{366.} C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; +{367.} C106O2 = C106O : 6.70D-15*0.7*RO2 ; +{368.} C106O2 = C106OH : 6.70D-15*0.3*RO2 ; +{369.} NC102OOH + OH = NC102O2 : 8.03D-12 ; +{370.} NC102OOH = NC102O + OH : J(41) ; +{371.} NC102O = NC71O2 + CH3COCH3 : KDEC ; +{372.} C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; +{373.} C717O2 + NO = C717NO3 : KRO2NO*0.278 ; +{374.} C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; +{375.} C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; +{376.} C717O2 = C717O : 2.50D-13*0.6*RO2 ; +{377.} C717O2 = C717OH : 2.50D-13*0.2*RO2 ; +{378.} C717O2 = CO235C6CHO : 2.50D-13*0.2*RO2 ; +{379.} C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; +{380.} C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; +{381.} C811CO3 + HO2 = PINIC + O3 : KAPHO2*0.15 ; +{382.} C811CO3 + NO = C811O2 + NO2 : KAPNO ; +{383.} C811CO3 + NO2 = C811PAN : KFPAN ; +{384.} C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; +{385.} C811CO3 = C811O2 : 1.00D-11*RO2*0.7 ; +{386.} C811CO3 = PINIC : 1.00D-11*RO2*0.3 ; +{387.} C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; +{388.} C89O2 + NO = C89NO3 : KRO2NO*0.104 ; +{389.} C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; +{390.} C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; +{391.} C89O2 = C89O : 6.70D-15*RO2*0.7 ; +{392.} C89O2 = C89OH : 6.70D-15*RO2*0.3 ; +{393.} CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2*KNO3AL*5.5 ; +{394.} CO13C4CHO + OH = CHOC3COCO3 : 1.33D-10 ; +{395.} CO13C4CHO = CHOC3COO2 + CO + HO2 : J(15)*2 ; +{396.} C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; +{397.} C921O2 + NO = C921O + NO2 : KRO2NO ; +{398.} C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; +{399.} C921O2 = C921O : 6.70D-15*RO2 ; +{400.} C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; +{401.} C98O2 + NO = C98NO3 : KRO2NO*0.118 ; +{402.} C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; +{403.} C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; +{404.} C98O2 = C98O : 6.70D-15*0.7*RO2 ; +{405.} C98O2 = C98OH : 6.70D-15*0.3*RO2 ; +{406.} C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; +{407.} C86O2 + NO = C86O + NO2 : KRO2NO ; +{408.} C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; +{409.} C86O2 = C86O : 6.70D-15*RO2 ; +{410.} C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; +{411.} C716OH + OH = CO235C6CHO + HO2 : 8.92D-11*0.232 ; +{412.} C716OH + OH = H3C25C6CO3 : 8.92D-11*0.768 ; +{413.} C716OH = H3C25C6O2 + CO + HO2 : J(15) ; +{414.} CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; +{415.} CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; +{416.} CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; +{417.} CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; +{418.} CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; +{419.} CO235C6CO3 = CO235C6O2 : 1.00D-11*RO2 ; +{420.} CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; +{421.} CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; +{422.} CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; +{423.} CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; +{424.} CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; +{425.} CHOC3COCO3 = CHOC3COO2 : 1.00D-11*RO2 ; +{426.} C106OOH + OH = C106O2 : 8.01D-11 ; +{427.} C106OOH = C106O + OH : J(41)+J(15) ; +{428.} C106NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 7.03D-11 ; +{429.} C106NO3 = C106O + NO2 : J(55)+J(15) ; +{430.} C106O = C716O2 + CH3COCH3 : KDEC ; +{431.} C106OH + OH = C106O : 7.66D-11 ; +{432.} C106OH = C106O + HO2 : J(15) ; +{433.} NC71O2 + HO2 = NC71OOH : KRO2HO2*0.820 ; +{434.} NC71O2 + NO = NC71O + NO2 : KRO2NO ; +{435.} NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; +{436.} NC71O2 = NC71O : 2.50D-13*RO2 ; +{437.} C717OOH + OH = CO235C6CHO + OH : 2.00D-10 ; +{438.} C717OOH = C717O + OH : J(41)+J(35) ; +{439.} C717NO3 + OH = CO235C6CHO + NO2 : 2.23D-11 ; +{440.} C717NO3 = C717O + NO2 : J(54)+J(35) ; +{441.} C717O = CO235C6CHO + HO2 : KROSEC*O2 ; +{442.} C717OH + OH = CO235C6CHO + HO2 : 1.26D-10 ; +{443.} C717OH = C717O + HO2 : J(35) ; +{444.} C811CO3H + OH = C811CO3 : 1.04D-11 ; +{445.} C811CO3H = C811O2 + OH : J(41) ; +{446.} C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; +{447.} C811O2 + NO = C811NO3 : KRO2NO*0.138 ; +{448.} C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; +{449.} C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; +{450.} C811O2 = C721CHO : 1.30D-12*RO2*0.2 ; +{451.} C811O2 = C811O : 1.30D-12*RO2*0.6 ; +{452.} C811O2 = C811OH : 1.30D-12*RO2*0.2 ; +{453.} PINIC + OH = C811O2 : 7.29D-12 ; +{454.} C811PAN + OH = C721CHO + CO + NO2 : 6.77D-12 ; +{455.} C811PAN = C811CO3 + NO2 : KBPAN ; +{456.} C89OOH + OH = C89O2 : 3.61D-11 ; +{457.} C89OOH = C89O + OH : J(41)+J(15) ; +{458.} C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56D-11 ; +{459.} C89NO3 = C89O + NO2 : J(55)+J(15) ; +{460.} C89O = C810O2 : 2.70D+14*EXP(-6643/TEMP) ; +{461.} C89OH + OH = C89O : 2.86D-11 ; +{462.} C89OH = C89O + HO2 : J(15) ; +{463.} CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; +{464.} CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; +{465.} CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; +{466.} CHOC3COO2 = CHOC3COO : 2.00D-12*RO2 ; +{467.} C921OOH + OH = C921O2 : 1.29D-11 ; +{468.} C921OOH = C921O + OH : J(41)+J(22) ; +{469.} C921O = C922O2 : KDEC ; +{470.} C98OOH + OH = C98O2 : 2.05D-11 ; +{471.} C98OOH = C98O + OH : J(41)+J(35) ; +{472.} C98NO3 + OH = CH3COCH3 + C614CO + NO2 : 5.37D-12 ; +{473.} C98NO3 = C98O + NO2 : J(55)+J(35) ; +{474.} C98O = C614O2 + CH3COCH3 : KDEC ; +{475.} C98OH + OH = C98O : 1.69D-11 ; +{476.} C98OH = C98O + HO2 : J(35) ; +{477.} C86OOH + OH = C86O2 : 3.45D-11 ; +{478.} C86OOH = C86O + OH : J(41)+J(15) ; +{479.} C86O = C511O2 + CH3COCH3 : KDEC ; +{480.} H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; +{481.} H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; +{482.} H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; +{483.} H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; +{484.} H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; +{485.} H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; +{486.} H3C25C6CO3 = H3C25C6O2 : 1.00D-11*RO2*0.7 ; +{487.} H3C25C6CO3 = H3C25CCO2H : 1.00D-11*RO2*0.3 ; +{488.} H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; +{489.} H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; +{490.} H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; +{491.} H3C25C6O2 = H3C25C5CHO : 2.00D-12*RO2*0.2 ; +{492.} H3C25C6O2 = H3C25C6O : 2.00D-12*RO2*0.6 ; +{493.} H3C25C6O2 = H3C25C6OH : 2.00D-12*RO2*0.2 ; +{494.} C235C6CO3H + OH = CO235C6CO3 : 4.75D-12 ; +{495.} C235C6CO3H = CO235C6O2 + OH : J(41)+J(35) ; +{496.} CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; +{497.} CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; +{498.} CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; +{499.} CO235C6O2 = CO235C6O : 2.00D-12*RO2 ; +{500.} C7PAN3 + OH = CO235C5CHO + CO + NO2 : 8.83D-13 ; +{501.} C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; +{502.} CHOC3COOOH + OH = CHOC3COCO3 : 7.55D-11 ; +{503.} CHOC3COOOH = CHOC3COO2 + OH : J(41)+J(22)+J(15) ; +{504.} CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19D-11 ; +{505.} CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; +{506.} C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; +{507.} C716O2 + NO = C716O + NO2 : KRO2NO ; +{508.} C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; +{509.} C716O2 = C716O : 8.80D-13*0.6*RO2 ; +{510.} C716O2 = C716OH : 8.80D-13*0.2*RO2 ; +{511.} C716O2 = CO235C6CHO : 8.80D-13*0.2*RO2 ; +{512.} NC71OOH + OH = NC71O2 : 3.25D-11 ; +{513.} NC71OOH = NC71O + OH : J(41) ; +{514.} NC71O = CO235C6CHO + NO2 : 4.00D+04 ; +{515.} NC71O = NC71CO + HO2 : KROSEC*O2 ; +{516.} C811OOH + OH = C721CHO + OH : 1.70D-11 ; +{517.} C811OOH = C811O + OH : J(41) ; +{518.} C811NO3 + OH = C721CHO + NO2 : 3.29D-12 ; +{519.} C811NO3 = C811O + NO2 : J(53) ; +{520.} C811O = C812O2 : KDEC ; +{521.} C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; +{522.} C721CHO + OH = C721CO3 : 2.63D-11 ; +{523.} C721CHO = C721O2 + CO + HO2 : J(15) ; +{524.} C811OH + OH = C721CHO + HO2 : 7.89D-12 ; +{525.} C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; +{526.} C810O2 + NO = C810NO3 : KRO2NO*0.104 ; +{527.} C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; +{528.} C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; +{529.} C810O2 = C810O : 6.70D-15*RO2*0.7 ; +{530.} C810O2 = C810OH : 6.70D-15*RO2*0.3 ; +{531.} C413COOOH + OH = CHOC3COO2 : 8.33D-11 ; +{532.} C413COOOH = CHOC3COO + OH : J(41)+J(22)+J(15) ; +{533.} CHOC3COO = HCOCH2CO3 + HCHO : KDEC ; +{534.} C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; +{535.} C922O2 + NO = C922O + NO2 : KRO2NO ; +{536.} C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; +{537.} C922O2 = C922O : 6.70D-15*RO2 ; +{538.} C614CO + OH = CO235C5CHO + HO2 : 3.22D-12 ; +{539.} C614CO = BIACETO2 + HOCH2CO3 : J(22) ; +{540.} C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; +{541.} C614O2 + NO = C614NO3 : KRO2NO*0.098 ; +{542.} C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; +{543.} C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; +{544.} C614O2 = C614CO : 8.80D-13*0.2*RO2 ; +{545.} C614O2 = C614O : 8.80D-13*0.6*RO2 ; +{546.} C614O2 = C614OH : 8.80D-13*0.2*RO2 ; +{547.} C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; +{548.} C511O2 + NO = C511O + NO2 : KRO2NO ; +{549.} C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; +{550.} C511O2 = C511O : 8.80D-13*RO2 ; +{551.} H3C25CCO2H + OH = H3C25C6O2 : 2.39D-11 ; +{552.} H3C25CCO2H = H3C25C6O2 + HO2 : J(22)*2 ; +{553.} H3C25CCO3H + OH = H3C25C6CO3 : 2.70D-11 ; +{554.} H3C25CCO3H = H3C25C6O2 + OH : J(41)+J(22)*2 ; +{555.} H3C25C6PAN + OH = H3C25C5CHO + CO + NO2 : 2.29D-11 ; +{556.} H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; +{557.} H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23D-11 ; +{558.} H3C25C6OOH = H3C25C6O + OH : J(41)+J(22)*2 ; +{559.} H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; +{560.} H3C25C5CHO + OH = H3C2C4CO3 + CO : 3.55D-11 ; +{561.} H3C25C5CHO = H3C2C4CO3 + CO + HO2 : J(34) ; +{562.} H3C25C6OH + OH = C614CO + HO2 : 2.54D-11*0.890 ; +{563.} H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54D-11*0.110 ; +{564.} H3C25C6OH = HMVKAO2 + HOCH2CO3 : J(22)*2 ; +{565.} CO235C6OOH + OH = CO235C6O2 : 1.01D-11 ; +{566.} CO235C6OOH = CO235C6O + OH : J(41)+J(35) ; +{567.} CO235C6O = CO23C4CO3 + HCHO : KDEC ; +{568.} CO235C5CHO + NO3 = CO23C4CO3 + CO + HNO3 : KNO3AL*5.5 ; +{569.} CO235C5CHO + OH = CO23C4CO3 + CO : 1.33D-11 ; +{570.} CO235C5CHO = CO23C4CO3 + CO + HO2 : J(34) ; +{571.} C4CODIAL + NO3 = C312COCO3 + HNO3 : 2*KNO3AL*4.0 ; +{572.} C4CODIAL + OH = C312COCO3 : 3.39D-11 ; +{573.} C4CODIAL = CHOCOCH2O2 + HO2 + CO : J(15) ; +{574.} C4CODIAL = HCOCH2CO3 + HO2 + CO : J(34) ; +{575.} C716OOH + OH = CO235C6CHO + OH : 1.20D-10 ; +{576.} C716OOH = C716O + OH : J(41)+J(15) ; +{577.} C716O = CO13C4CHO + CH3CO3 : KDEC ; +{578.} NC71CO + OH = NC72O2 : 1.25D-12 ; +{579.} NC71CO = CO235C6CO3 + NO2 : J(55) ; +{580.} C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; +{581.} C812O2 + NO = C812O + NO2 : KRO2NO ; +{582.} C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; +{583.} C812O2 = C812O : 9.20D-14*RO2*0.7 ; +{584.} C812O2 = C812OH : 9.20D-14*RO2*0.3 ; +{585.} C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; +{586.} C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; +{587.} C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; +{588.} C721CO3 + NO = C721O2 + NO2 : KAPNO ; +{589.} C721CO3 + NO2 = C721PAN : KFPAN ; +{590.} C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; +{591.} C721CO3 = C721O2 : 1.00D-11*RO2*0.7 ; +{592.} C721CO3 = NORPINIC : 1.00D-11*RO2*0.3 ; +{593.} C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; +{594.} C721O2 + NO = C721O + NO2 : KRO2NO ; +{595.} C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; +{596.} C721O2 = C721O : 1.30D-12*RO2 ; +{597.} C810OOH + OH = C810O2 : 8.35D-11 ; +{598.} C810OOH = C810O + OH : J(41)+J(15) ; +{599.} C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96D-11 ; +{600.} C810NO3 = C810O + NO2 : J(55)+J(15) ; +{601.} C810O = CH3COCH3 + C514O2 : 2.70D+14*EXP(-6643/TEMP) ; +{602.} C810OH + OH = C810O : 8.00D-11 ; +{603.} C810OH = C810O + HO2 : J(15) ; +{604.} HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; +{605.} HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; +{606.} HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; +{607.} HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; +{608.} HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; +{609.} HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; +{610.} HCOCH2CO3 = HCOCH2CO2H : 1.00D-11*0.3*RO2 ; +{611.} HCOCH2CO3 = HCOCH2O2 : 1.00D-11*0.7*RO2 ; +{612.} C922OOH + OH = C922O2 : 1.51D-11 ; +{613.} C922OOH = C922O + OH : J(41)+J(22) ; +{614.} C922O = CH3COCH3 + C621O2 : KDEC ; +{615.} BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; +{616.} BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; +{617.} BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; +{618.} BIACETO2 = BIACETO : 2.00D-12*0.6*RO2 ; +{619.} BIACETO2 = BIACETOH : 2.00D-12*0.2*RO2 ; +{620.} BIACETO2 = CO23C3CHO : 2.00D-12*0.2*RO2 ; +{621.} HOCH2CO3 + HO2 = HO2 + HCHO + OH : KAPHO2*0.44 ; +{622.} HOCH2CO3 + HO2 = HOCH2CO2H + O3 : KAPHO2*0.15 ; +{623.} HOCH2CO3 + HO2 = HOCH2CO3H : KAPHO2*0.41 ; +{624.} HOCH2CO3 + NO = NO2 + HO2 + HCHO : KAPNO ; +{625.} HOCH2CO3 + NO2 = PHAN : KFPAN ; +{626.} HOCH2CO3 + NO3 = NO2 + HO2 + HCHO : KRO2NO3*1.74 ; +{627.} HOCH2CO3 = HCHO + HO2 : 1.00D-11*0.7*RO2 ; +{628.} HOCH2CO3 = HOCH2CO2H : 1.00D-11*0.3*RO2 ; +{629.} C614OOH + OH = C614CO + OH : 8.69D-11 ; +{630.} C614OOH = C614O + OH : J(41)+J(35) ; +{631.} C614NO3 + OH = C614CO + NO2 : 71.11D-12 ; +{632.} C614NO3 = C614O + NO2 : J(35) ; +{633.} C614O = CO23C4CHO + HCHO + HO2 : KDEC ; +{634.} C614OH + OH = C614CO + HO2 : 3.78D-11 ; +{635.} C614OH = C614O + HO2 : J(35) ; +{636.} C511OOH + OH = C511O2 : 7.49D-11 ; +{637.} C511OOH = C511O + OH : J(41)+J(15) ; +{638.} C511O = CH3CO3 + HCOCH2CHO : KDEC ; +{639.} H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; +{640.} H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; +{641.} H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; +{642.} H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; +{643.} H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; +{644.} H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; +{645.} H3C2C4CO3 = H3C2C4CO2H : 1.00D-11*RO2*0.3 ; +{646.} H3C2C4CO3 = HMVKAO2 : 1.00D-11*RO2*0.7 ; +{647.} HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; +{648.} HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; +{649.} HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; +{650.} HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; +{651.} HMVKAO2 = CO2H3CHO : 2.00D-12*0.2*RO2 ; +{652.} HMVKAO2 = HMVKAO : 2.00D-12*0.6*RO2 ; +{653.} HMVKAO2 = HO12CO3C4 : 2.00D-12*0.2*RO2 ; +{654.} CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; +{655.} CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; +{656.} CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; +{657.} CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; +{658.} CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; +{659.} CO23C4CO3 = BIACETO2 : 1.00D-11*RO2 ; +{660.} C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; +{661.} C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; +{662.} C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; +{663.} C312COCO3 + NO2 = C312COPAN : KFPAN ; +{664.} C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; +{665.} C312COCO3 = CHOCOCH2O2 : 1.00D-11*RO2 ; +{666.} CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; +{667.} CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; +{668.} CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; +{669.} CHOCOCH2O2 = CHOCOCH2O : 2.00D-12*RO2 ; +{670.} NC72O2 + HO2 = NC72OOH : KRO2HO2*0.820 ; +{671.} NC72O2 + NO = NC72O + NO2 : KRO2NO ; +{672.} NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; +{673.} NC72O2 = NC72O : 8.80D-13*RO2 ; +{674.} C812OOH + OH = C812O2 : 1.09D-11 ; +{675.} C812OOH = C812O + OH : J(41) ; +{676.} C812O = C813O2 : KDEC ; +{677.} C812OH + OH = C812O : 7.42D-12 ; +{678.} C721CO3H + OH = C721CO3 : 9.65D-12 ; +{679.} C721CO3H = C721O2 + OH : J(41) ; +{680.} NORPINIC + OH = C721O2 : 6.57D-12 ; +{681.} C721PAN + OH = C721OOH + CO + NO2 : 2.96D-12 ; +{682.} C721PAN = C721CO3 + NO2 : KBPAN ; +{683.} C721OOH + OH = C721O2 : 1.27D-11 ; +{684.} C721OOH = C721O + OH : J(41) ; +{685.} C721O = C722O2 : KDEC ; +{686.} C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; +{687.} C514O2 + NO = C514NO3 : KRO2NO*0.129 ; +{688.} C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; +{689.} C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; +{690.} C514O2 = C514O : 2.50D-13*RO2*0.6 ; +{691.} C514O2 = C514OH : 2.50D-13*RO2*0.2 ; +{692.} C514O2 = CO13C4CHO : 2.50D-13*RO2*0.2 ; +{693.} HCOCH2CO2H = HCOCH2O2 + HO2 : J(15) ; +{694.} OH + HCOCH2CO2H = HCOCH2O2 : 2.14D-11 ; +{695.} HCOCH2CO3H = HCOCH2O2 + OH : J(41)+J(15) ; +{696.} OH + HCOCH2CO3H = HCOCH2CO3 : 2.49D-11 ; +{697.} HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; +{698.} HCOCH2O2 + NO = NO2 + HCOCH2O : KRO2NO ; +{699.} HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; +{700.} HCOCH2O2 = GLYOX : 2.00D-12*0.2*RO2 ; +{701.} HCOCH2O2 = HCOCH2O : 2.00D-12*0.6*RO2 ; +{702.} HCOCH2O2 = HOCH2CHO : 2.00D-12*0.2*RO2 ; +{703.} C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; +{704.} OH + C3PAN2 = GLYOX + CO + NO2 : 2.10D-11 ; +{705.} C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; +{706.} C621O2 + NO = C621O + NO2 : KRO2NO ; +{707.} C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; +{708.} C621O2 = C621O : 8.80D-13*RO2 ; +{709.} BIACETOOH = BIACETO + OH : J(41)+J(35) ; +{710.} OH + BIACETOOH = BIACETO2 : 1.90D-12*EXP(190/TEMP) ; +{711.} OH + BIACETOOH = CO23C3CHO + OH : 5.99D-12 ; +{712.} BIACETO = CH3CO3 + HCHO + CO : KDEC ; +{713.} BIACETOH = CH3CO3 + HOCH2CO3 : J(35) ; +{714.} OH + BIACETOH = CO23C3CHO + HO2 : 2.69D-12 ; +{715.} CO23C3CHO = CH3CO3 + CO + CO + HO2 : J(34) ; +{716.} CO23C3CHO = CH3CO3 + HCOCO : J(35) ; +{717.} NO3 + CO23C3CHO = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; +{718.} OH + CO23C3CHO = CH3CO3 + CO + CO : 1.23D-11 ; +{719.} HOCH2CO2H + OH = HCHO + HO2 : 2.73D-12 ; +{720.} HOCH2CO3H + OH = HOCH2CO3 : 6.19D-12 ; +{721.} HOCH2CO3H = HCHO + HO2 + OH : J(41) ; +{722.} PHAN + OH = HCHO + CO + NO2 : 1.12D-12 ; +{723.} PHAN = HOCH2CO3 + NO2 : KBPAN ; +{724.} CO23C4CHO = BIACETO2 + HO2 + CO : J(15) ; +{725.} CO23C4CHO = CH3CO3 + HCOCH2CO3 : J(35) ; +{726.} NO3 + CO23C4CHO = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; +{727.} OH + CO23C4CHO = CO23C4CO3 : 6.65D-11 ; +{728.} HCOCH2CHO = HCOCH2O2 + HO2 + CO : J(15)*2 ; +{729.} NO3 + HCOCH2CHO = HCOCH2CO3 + HNO3 : 2*KNO3AL*2.4 ; +{730.} OH + HCOCH2CHO = HCOCH2CO3 : 4.29D-11 ; +{731.} H3C2C4CO2H + OH = HMVKAO2 : 2.34D-11 ; +{732.} H3C2C4CO2H = HMVKAO2 + HO2 : J(22) ; +{733.} H3C2C4CO3H + OH = H3C2C4CO3 : 2.65D-11 ; +{734.} H3C2C4CO3H = HMVKAO2 + OH : J(41)+J(22) ; +{735.} H3C2C4PAN + OH = CO2H3CHO + CO + NO2 : 7.60D-12 ; +{736.} H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; +{737.} HMVKAOOH = HMVKAO + OH : J(41) ; +{738.} OH + HMVKAOOH = CO2H3CHO + OH : 5.77D-11 ; +{739.} HMVKANO3 = HMVKAO + NO2 : J(56)*0.91 ; +{740.} OH + HMVKANO3 = CO2H3CHO + NO2 : 2.23D-12 ; +{741.} HMVKAO = MGLYOX + HCHO + HO2 : KDEC ; +{742.} CO2H3CHO = MGLYOX + CO + HO2 + HO2 : J(15) ; +{743.} NO3 + CO2H3CHO = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; +{744.} OH + CO2H3CHO = CO2H3CO3 : 2.45D-11 ; +{745.} HO12CO3C4 = CH3CO3 + HOCH2CHO + HO2 : J(22) ; +{746.} OH + HO12CO3C4 = BIACETOH + HO2 : 1.88D-11 ; +{747.} CO23C4CO3H = BIACETO2 + OH : J(41)+J(15) ; +{748.} OH + CO23C4CO3H = CO23C4CO3 : 4.23D-12 ; +{749.} C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; +{750.} OH + C5PAN9 = CO23C3CHO + CO + NO2 : 3.12D-13 ; +{751.} C312COCO3H + OH = C312COCO3 : 1.63D-11 ; +{752.} C312COCO3H = CHOCOCH2O2 + OH : J(41)+J(34) ; +{753.} C312COPAN + OH = C33CO + CO + NO2 : 1.27D-11 ; +{754.} C312COPAN = C312COCO3 + NO2 : KBPAN ; +{755.} ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41D-11 ; +{756.} ALCOCH2OOH = CHOCOCH2O + OH : J(41)+J(34) ; +{757.} CHOCOCH2O = HCHO + HCOCO : KDEC ; +{758.} NC72OOH + OH = NC72O2 : 1.85D-11 ; +{759.} NC72OOH = NC72O + OH : J(41) ; +{760.} NC72O = NC61CO3 : KDEC ; +{761.} C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; +{762.} C813O2 + NO = C813NO3 : KRO2NO*0.104 ; +{763.} C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; +{764.} C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; +{765.} C813O2 = C813O : 6.70D-15*RO2*0.7 ; +{766.} C813O2 = C813OH : 6.70D-15*RO2*0.3 ; +{767.} C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; +{768.} C722O2 + NO = C722O + NO2 : KRO2NO ; +{769.} C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; +{770.} C722O2 = C722O : 6.70D-15*RO2 ; +{771.} C514OOH + OH = CO13C4CHO + OH : 1.10D-10 ; +{772.} C514OOH = C514O + OH : J(41)+J(15)*2 ; +{773.} C514NO3 + OH = CO13C4CHO + NO2 : 4.33D-11 ; +{774.} C514NO3 = C514O + NO2 : J(54)+J(15)*2 ; +{775.} C514O = CO13C4CHO + HO2 : 1.80D-14*EXP(-260/TEMP)*O2 ; +{776.} C514OH + OH = CO13C4CHO + HO2 : 6.99D-11 ; +{777.} C514OH = C514O + HO2 : J(15)*2 ; +{778.} HCOCH2OOH + OH = GLYOX + OH : 2.91D-11 ; +{779.} HCOCH2OOH + OH = HCOCH2O2 : 1.90D-12*EXP(190/TEMP) ; +{780.} HCOCH2OOH = HCOCH2O + OH : J(41) ; +{781.} HCOCH2OOH = HO2 + CO + HCHO + OH : J(15) ; +{782.} HCOCH2O = HCHO + CO + HO2 : KDEC ; +{783.} GLYOX = CO + CO + H2 : J(31) ; +{784.} GLYOX = CO + CO + HO2 + HO2 : J(33) ; +{785.} GLYOX = HCHO + CO : J(32) ; +{786.} NO3 + GLYOX = HCOCO + HNO3 : KNO3AL ; +{787.} OH + GLYOX = HCOCO : 3.1D-12*EXP(340/TEMP) ; +{788.} HOCH2CHO + NO3 = HOCH2CO3 + HNO3 : KNO3AL ; +{789.} HOCH2CHO + OH = GLYOX + HO2 : 1.00D-11*0.200 ; +{790.} HOCH2CHO + OH = HOCH2CO3 : 1.00D-11*0.800 ; +{791.} HOCH2CHO = HO2 + HCHO + HO2 + CO : J(15) ; +{792.} C621OOH + OH = C621O2 : 1.00D-10 ; +{793.} C621OOH = C621O + OH : J(41)+J(22) ; +{794.} C621O = HCHO + H1C23C4CHO + HO2 : KDEC ; +{795.} HCOCO = CO + CO + HO2 : 7.00D11*EXP(-3160/TEMP)+5.00D-12*O2 ; +{796.} HCOCO = CO + OH : 5.00D-12*O2*3.2*(1-EXP(-550/TEMP)) ; +{797.} HCOCO = HCOCO3 : 5.00D-12*O2*3.2*EXP(-550/TEMP) ; +{798.} CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; +{799.} CO2H3CO3 + HO2 = MGLYOX + HO2 + OH : KAPHO2*0.44 ; +{800.} CO2H3CO3 + NO = MGLYOX + HO2 + NO2 : KAPNO ; +{801.} CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; +{802.} CO2H3CO3 + NO3 = MGLYOX + HO2 + NO2 : KRO2NO3*1.74 ; +{803.} CO2H3CO3 = MGLYOX + HO2 : 1.00D-11*RO2 ; +{804.} C33CO + OH = CO + CO + CO + HO2 : 5.77D-11 ; +{805.} C33CO = CO + HO2 + CO + CO + HO2 : J(15)*2 ; +{806.} NC61CO3 + HO2 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; +{807.} NC61CO3 + HO2 = NC61CO3H : KAPHO2*0.56 ; +{808.} NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; +{809.} NC61CO3 + NO2 = NC6PAN1 : KFPAN ; +{810.} NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; +{811.} NC61CO3 = CO235C5CHO + NO2 : 1.00D-11*RO2 ; +{812.} C813OOH + OH = C813O2 : 1.86D-11 ; +{813.} C813OOH = C813O + OH : J(41)+J(34) ; +{814.} C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82D-12 ; +{815.} C813NO3 = C813O + NO2 : J(55)+J(34) ; +{816.} C813O = CH3COCH3 + C516O2 : KDEC ; +{817.} C813OH + OH = C813O : 1.75D-11 ; +{818.} C813OH = C813O + HO2 : J(34) ; +{819.} C722OOH + OH = C722O2 : 3.31D-11 ; +{820.} C722OOH = C722O + OH : J(41) ; +{821.} C722O = CH3COCH3 + C44O2 : KDEC ; +{822.} H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; +{823.} H1C23C4CHO + OH = H1C23C4CO3 : 2.37D-11 ; +{824.} H1C23C4CHO = H1C23C4O2 + CO + HO2 : J(15) ; +{825.} H1C23C4CHO = HCOCH2CO3 + HOCH2CO3 : J(35) ; +{826.} HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; +{827.} HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; +{828.} HCOCO3 + HO2 = HO2 + CO + OH : KAPHO2*0.44 ; +{829.} HCOCO3 + NO = HO2 + CO + NO2 : KAPNO ; +{830.} HCOCO3 + NO2 = HO2 + CO + NO3 : KFPAN ; +{831.} HCOCO3 + NO3 = HO2 + CO + NO2 : KRO2NO3*1.74 ; +{832.} HCOCO3 = CO + HO2 : 1.00D-11*0.7*RO2 ; +{833.} HCOCO3 = HCOCO2H : 1.00D-11*0.3*RO2 ; +{834.} CO2H3CO3H = CH3CO3 + HO2 + HCOCO3H : J(22) ; +{835.} CO2H3CO3H = MGLYOX + HO2 + OH : J(41) ; +{836.} OH + CO2H3CO3H = CO2H3CO3 : 7.34D-12 ; +{837.} C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; +{838.} OH + C4PAN6 = MGLYOX + CO + NO2 : 3.74D-12 ; +{839.} NC61CO3H + OH = NC61CO3 : 1.68D-11 ; +{840.} NC61CO3H = CO235C5CHO + NO2 + OH : J(41) ; +{841.} NC6PAN1 + OH = CO235C5CHO + CO + NO2 + NO2 : 1.32D-11 ; +{842.} NC6PAN1 = NC61CO3 + NO2 : KBPAN ; +{843.} CO13C3CO2H + OH = HCOCH2CO3 : 6.69D-11 ; +{844.} CO13C3CO2H = HCOCH2CO3 + HO2 : J(34)+J(15) ; +{845.} C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; +{846.} C516O2 + NO = C516O + NO2 : KRO2NO ; +{847.} C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; +{848.} C516O2 = C516O : 8.8D-13*RO2 ; +{849.} C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; +{850.} C44O2 + NO = C44O + NO2 : KRO2NO ; +{851.} C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; +{852.} C44O2 = C44O : 8.80D-13*RO2 ; +{853.} H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; +{854.} H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; +{855.} H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; +{856.} H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; +{857.} H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; +{858.} H1C23C4CO3 = H1C23C4O2 : 1.00D-11*RO2 ; +{859.} H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; +{860.} H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; +{861.} H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; +{862.} H1C23C4O2 = H1C23C4O : 2.00D-12*RO2 ; +{863.} HCOCO2H = HO2 + HO2 + CO : J(34) ; +{864.} OH + HCOCO2H = CO + HO2 : 1.23D-11 ; +{865.} HCOCO3H = HO2 + CO + OH : J(41)+J(15) ; +{866.} OH + HCOCO3H = HCOCO3 : 1.58D-11 ; +{867.} C516OOH = C516O + OH : J(22)+J(41) ; +{868.} OH + C516OOH = C516O2 + OH : 3.38D-11 ; +{869.} C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; +{870.} C44OOH + OH = C44O2 : 7.46D-11 ; +{871.} C44OOH = C44O + OH : J(41) ; +{872.} C44O = HCOCH2CHO + HO2 : KDEC ; +{873.} HC23C4CO3H + OH = H1C23C4CO3 : 6.55D-12 ; +{874.} HC23C4CO3H = H1C23C4O2 + OH : J(41)+J(35) ; +{875.} H1C23C4PAN + OH = H1CO23CHO + CO + NO2 : 2.92D-12 ; +{876.} H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; +{877.} H1C23C4OOH + OH = H1C23C4O2 : 9.61D-12 ; +{878.} H1C23C4OOH = H1C23C4O + OH : J(41)+J(35) ; +{879.} H1C23C4O = HCHO + CO + HOCH2CO3 : KDEC ; +{880.} H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44D-11 ; +{881.} H1CO23CHO = CO + CO + HOCH2CO3 + HO2 : J(34)+J(35) ; + + +## reactions that get species from MCM to PRAM: +{882.} APINOOA = APo_RO2_O4 + OH : KDEC*0.10 ; +{883.} APINENE + OH = APh_RO2_O5 : 0.025*1.2E-11*EXP(440/TEMP) ; +{884.} C107O2 = APo_RO_O3 : 9.4E-14*RO2*0.1 ; + + + +##Autoxidation: RO2 -> H-shift + O2 addition -> RO2 +{936.} APo_RO2_O4 = APo_RO2_O6 : 0.150745560016271; +{937.} APo_RO2_O6 = APo_RO2_O8 : 1.50745560016271; +{938.} APo_RO2_O8 = APo_RO2_O10 : 0.251242600027118; +{939.} APo_RO2_O10 = APo_RO2_O12 : 0.150745560016271; +{940.} APo_RO2_O5 = APo_RO2_O7 : 1.50745560016271; +{941.} APo_RO2_O7 = APo_RO2_O9 : 0.753727800081354; +{942.} APo_RO2_O9 = APo_RO2_O11 : 0.150745560016271; +{943.} APo_RO2_O11 = APo_RO2_O13 : 0.015074556001627; +{944.} APh_RO2_O6 = APh_RO2_O8 : 0.075372780008136; +{945.} APh_RO2_O8 = APh_RO2_O10 : 0.003768639000407; +{946.} APh_RO2_O5 = APh_RO2_O7 : 0.251242600027118; +{947.} APh_RO2_O7 = APh_RO2_O9 : 0.075372780008136; + +##Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 +{948.} APo_RO2_O8 + NO = APo_O6_NO3 : KRO2NO*0.027 ; +{949.} APo_RO2_O10 + NO = APo_O8_NO3 : KRO2NO*0.072 ; +{950.} APo_RO2_O12 + NO = APo_O10_NO3 : KRO2NO*0.126 ; +{951.} APo_RO2_O14 + NO = APo_O12_NO3 : KRO2NO*0.18 ; +{952.} APo_RO2_O7 + NO = APo_O5_NO3 : KRO2NO*0.016 ; +{953.} APo_RO2_O9 + NO = APo_O7_NO3 : KRO2NO*0.036 ; +{954.} APo_RO2_O11 + NO = APo_O9_NO3 : KRO2NO*0.09 ; +{955.} APo_RO2_O13 + NO = APo_O11_NO3 : KRO2NO*0.18 ; +{956.} APh_RO2_O6 + NO = APh_O4_NO3 : KRO2NO*0.018 ; +{957.} APh_RO2_O8 + NO = APh_O6_NO3 : KRO2NO*0.054 ; +{958.} APh_RO2_O10 + NO = APh_O8_NO3 : KRO2NO*0.18 ; +{959.} APh_RO2_O7 + NO = APh_O5_NO3 : KRO2NO*0.036 ; +{960.} APh_RO2_O9 + NO = APh_O7_NO3 : KRO2NO*0.09 ; + +##Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO +{961.} APo_RO2_O6 + NO = APo_RO_O5 + NO2 : KRO2NO*1 ; +{962.} APo_RO2_O8 + NO = APo_RO_O7 + NO2 : KRO2NO*0.85 ; +{963.} APo_RO2_O10 + NO = APo_RO_O9 + NO2 : KRO2NO*0.6 ; +{964.} APo_RO2_O12 + NO = APo_RO_O11 + NO2 : KRO2NO*0.3 ; +{965.} APo_RO2_O5 + NO = APo_RO_O4 + NO2 : KRO2NO*1 ; +{966.} APo_RO2_O7 + NO = APo_RO_O6 + NO2 : KRO2NO*0.9 ; +{967.} APo_RO2_O9 + NO = APo_RO_O8 + NO2 : KRO2NO*0.8 ; +{968.} APo_RO2_O11 + NO = APo_RO_O10 + NO2 : KRO2NO*0.5 ; +{969.} APh_RO2_O6 + NO = APh_RO_O5 + NO2 : KRO2NO*0.9 ; +{970.} APh_RO2_O8 + NO = APh_RO_O7 + NO2 : KRO2NO*0.7 ; +{971.} APh_RO2_O5 + NO = APh_RO_O4 + NO2 : KRO2NO*1 ; +{972.} APh_RO2_O7 + NO = APh_RO_O6 + NO2 : KRO2NO*0.8 ; +{973.} APh_RO2_O9 + NO = APh_RO_O8 + NO2 : KRO2NO*0.5 ; + +##Peroxy radicals reacting with NO to form RCHO: -> RO2 + NO -> RCHO + NO2 + HO2 +##more detailed RO2 + NO -> RO + NO2; fast addition of O2 then: RCHO + HO2 +{974.} APo_RO2_O8 + NO = APo_O6_O + NO2 + HO2 : KRO2NO*0.063 ; +{975.} APo_RO2_O10 + NO = APo_O8_O + NO2 + HO2 : KRO2NO*0.168 ; +{976.} APo_RO2_O12 + NO = APo_O10_O + NO2 + HO2 : KRO2NO*0.294 ; +{977.} APo_RO2_O14 + NO = APo_O12_O + NO2 + HO2 : KRO2NO*0.42 ; +{978.} APo_RO2_O7 + NO = APo_O5_O + NO2 + HO2 : KRO2NO*0.042 ; +{979.} APo_RO2_O9 + NO = APo_O7_O + NO2 + HO2 : KRO2NO*0.084 ; +{980.} APo_RO2_O11 + NO = APo_O9_O + NO2 + HO2 : KRO2NO*0.21 ; +{981.} APo_RO2_O13 + NO = APo_O11_O + NO2 + HO2 : KRO2NO*0.42 ; +{982.} APh_RO2_O6 + NO = APh_O4_O + NO2 + HO2 : KRO2NO*0.042 ; +{983.} APh_RO2_O8 + NO = APh_O6_O + NO2 + HO2 : KRO2NO*0.126 ; +{984.} APh_RO2_O10 + NO = APh_O8_O + NO2 + HO2 : KRO2NO*0.42 ; +{985.} APh_RO2_O7 + NO = APh_O5_O + NO2 + HO2 : KRO2NO*0.084 ; +{986.} APh_RO2_O9 + NO = APh_O7_O + NO2 + HO2 : KRO2NO*0.21 ; + +##Peroxy radicals reacting with NO to form fragmentation products: -> RO2 + NO -> fragm products +##more detailed RO2 + NO -> RO + NO2 -> fragm; +{987.} APo_RO2_O8 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.06 ; +{988.} APo_RO2_O10 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.16 ; +{989.} APo_RO2_O12 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.28 ; +{990.} APo_RO2_O14 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.4 ; +{991.} APo_RO2_O7 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.04 ; +{992.} APo_RO2_O9 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.08 ; +{993.} APo_RO2_O11 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.2 ; +{994.} APo_RO2_O13 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.4 ; +{995.} APh_RO2_O6 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.04 ; +{996.} APh_RO2_O8 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.12 ; +{997.} APh_RO2_O10 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.4 ; +{998.} APh_RO2_O7 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.08 ; +{999.} APh_RO2_O9 + NO = C717O2 + CH3COCH3 + NO2 : KRO2NO*0.2 ; + +##RO fragmentation: RO -> fragdummy + +##RO2 formation from RO: RO -> RO2 (#O -> #O+2 +{1000.} APo_RO_O2 = APo_RO2_O4 : KDEC*1.0; +{1001.} APo_RO_O4 = APo_RO2_O6 : KDEC*1.0; +{1002.} APo_RO_O6 = APo_RO2_O8 : KDEC*1.0; +{1003.} APo_RO_O8 = APo_RO2_O10 : KDEC*1.0; +{1004.} APo_RO_O10 = APo_RO2_O12 : KDEC*1.0; +{1005.} APo_RO_O12 = APo_RO2_O14 : KDEC*1.0; +{1006.} APo_RO_O3 = APo_RO2_O5 : KDEC*1.0; +{1007.} APo_RO_O5 = APo_RO2_O7 : KDEC*1.0; +{1008.} APo_RO_O7 = APo_RO2_O9 : KDEC*1.0; +{1009.} APo_RO_O9 = APo_RO2_O11 : KDEC*1.0; +{1010.} APo_RO_O11 = APo_RO2_O13 : KDEC*1.0; +{1011.} APh_RO_O4 = APh_RO2_O6 : KDEC*1.0; +{1012.} APh_RO_O6 = APh_RO2_O8 : KDEC*1.0; +{1013.} APh_RO_O8 = APh_RO2_O10 : KDEC*1.0; +{1014.} APh_RO_O5 = APh_RO2_O7 : KDEC*1.0; +{1015.} APh_RO_O7 = APh_RO2_O9 : KDEC*1.0; + +##Closed shell formation from RO: RO -> R=O (#H -> #H-1 + +##RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O + +##RO2 undergoing H-shift and forming carbonyl radical (RC=O*) +##(RC=O*) undergoing CO scission and adding O2 to from C_RO2 again: +##RO2 -> C_RO2 + +##Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH +{1016.} APo_RO2_O4 + HO2 = APo_O2_OOH : KRO2HO2*1.0 ; +{1017.} APo_RO2_O6 + HO2 = APo_O4_OOH : KRO2HO2*1.0 ; +{1018.} APo_RO2_O8 + HO2 = APo_O6_OOH : KRO2HO2*1.0 ; +{1019.} APo_RO2_O10 + HO2 = APo_O8_OOH : KRO2HO2*1.0 ; +{1020.} APo_RO2_O12 + HO2 = APo_O10_OOH : KRO2HO2*1.0 ; +{1021.} APo_RO2_O14 + HO2 = APo_O12_OOH : KRO2HO2*1.0 ; +{1022.} APo_RO2_O5 + HO2 = APo_O3_OOH : KRO2HO2*1.0 ; +{1023.} APo_RO2_O7 + HO2 = APo_O5_OOH : KRO2HO2*1.0 ; +{1024.} APo_RO2_O9 + HO2 = APo_O7_OOH : KRO2HO2*1.0 ; +{1025.} APo_RO2_O11 + HO2 = APo_O9_OOH : KRO2HO2*1.0 ; +{1026.} APo_RO2_O13 + HO2 = APo_O11_OOH : KRO2HO2*1.0 ; +{1027.} APh_RO2_O6 + HO2 = APh_O4_OOH : KRO2HO2*1.0 ; +{1028.} APh_RO2_O8 + HO2 = APh_O6_OOH : KRO2HO2*1.0 ; +{1029.} APh_RO2_O10 + HO2 = APh_O8_OOH : KRO2HO2*1.0 ; +{1030.} APh_RO2_O5 + HO2 = APh_O3_OOH : KRO2HO2*1.0 ; +{1031.} APh_RO2_O7 + HO2 = APh_O5_OOH : KRO2HO2*1.0 ; +{1032.} APh_RO2_O9 + HO2 = APh_O7_OOH : KRO2HO2*1.0 ; + +##RO2 reacting with HO2 forming RO + O2 + OH: +##RO2* + HO2 -> RO* + O2 + OH + +##RO2 reacting with sum of RO2s forming ROH by O removal and H addition: +##RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) +{1033.} APo_RO2_O4 = APo_O1_2OH : RO2*1e-12*0.2 ; +{1034.} APo_RO2_O6 = APo_O3_2OH : RO2*5e-12*0.2 ; +{1035.} APo_RO2_O8 = APo_O5_2OH : RO2*7e-12*0.2 ; +{1036.} APo_RO2_O10 = APo_O7_2OH : RO2*9e-12*0.4 ; +{1037.} APo_RO2_O12 = APo_O9_2OH : RO2*1e-11*0.3 ; +{1038.} APo_RO2_O14 = APo_O11_2OH : RO2*1e-11*0.5 ; +{1039.} APo_RO2_O5 = APo_O2_2OH : RO2*5e-12*0.2 ; +{1040.} APo_RO2_O7 = APo_O4_2OH : RO2*7e-12*0.2 ; +{1041.} APo_RO2_O9 = APo_O6_2OH : RO2*8e-12*0.4 ; +{1042.} APo_RO2_O11 = APo_O8_2OH : RO2*1e-11*0.5 ; +{1043.} APo_RO2_O13 = APo_O10_2OH : RO2*1e-11*0.4 ; +{1044.} APh_RO2_O6 = APh_O3_2OH : RO2*5e-12*0.2 ; +{1045.} APh_RO2_O8 = APh_O5_2OH : RO2*1e-11*0.3 ; +{1046.} APh_RO2_O10 = APh_O7_2OH : RO2*1e-11*0.5 ; +{1047.} APh_RO2_O5 = APh_O2_2OH : RO2*5e-12*0.2 ; +{1048.} APh_RO2_O7 = APh_O4_2OH : RO2*8e-12*0.2 ; +{1049.} APh_RO2_O9 = APh_O6_2OH : RO2*1e-11*0.4 ; + +##RO2 reacting with sum of RO2s forming alkoxy radical by O removal: +##RO2* + sum(RO2) -> RO* +{1050.} APo_RO2_O4 = APo_RO_O3 : RO2*1e-12*0.6; +{1051.} APo_RO2_O6 = APo_RO_O5 : RO2*5e-12*0.6; +{1052.} APo_RO2_O8 = APo_RO_O7 : RO2*7e-12*0.4; +{1053.} APo_RO2_O10 = APo_RO_O9 : RO2*9e-12*0.2; +{1054.} APo_RO2_O12 = APo_RO_O11 : RO2*1e-11*0.2; +{1055.} APo_RO2_O5 = APo_RO_O4 : RO2*5e-12*0.6; +{1056.} APo_RO2_O7 = APo_RO_O6 : RO2*7e-12*0.6; +{1057.} APo_RO2_O9 = APo_RO_O8 : RO2*8e-12*0.4; +{1058.} APo_RO2_O11 = APo_RO_O10 : RO2*1e-11*0.2; +{1059.} APo_RO2_O13 = APo_RO_O12 : RO2*1e-11*0.2; +{1060.} APh_RO2_O6 = APh_RO_O5 : RO2*5e-12*0.6; +{1061.} APh_RO2_O8 = APh_RO_O7 : RO2*1e-11*0.4; +{1062.} APh_RO2_O5 = APh_RO_O4 : RO2*5e-12*0.6; +{1063.} APh_RO2_O7 = APh_RO_O6 : RO2*8e-12*0.6; +{1064.} APh_RO2_O9 = APh_RO_O8 : RO2*1e-11*0.2; + +##RO2 reacting with sum of RO2s forming R=O by OH removal: +##RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) +{1065.} APo_RO2_O4 = APo_O2_O : RO2*1e-12*0.2 ; +{1066.} APo_RO2_O6 = APo_O4_O : RO2*5e-12*0.2 ; +{1067.} APo_RO2_O8 = APo_O6_O : RO2*7e-12*0.4 ; +{1068.} APo_RO2_O10 = APo_O8_O : RO2*9e-12*0.4 ; +{1069.} APo_RO2_O12 = APo_O10_O : RO2*1e-11*0.5 ; +{1070.} APo_RO2_O14 = APo_O12_O : RO2*1e-11*0.5 ; +{1071.} APo_RO2_O5 = APo_O3_O : RO2*5e-12*0.2 ; +{1072.} APo_RO2_O7 = APo_O5_O : RO2*7e-12*0.2 ; +{1073.} APo_RO2_O9 = APo_O7_O : RO2*8e-12*0.2 ; +{1074.} APo_RO2_O11 = APo_O9_O : RO2*1e-11*0.3 ; +{1075.} APo_RO2_O13 = APo_O11_O : RO2*1e-11*0.4 ; +{1076.} APh_RO2_O6 = APh_O4_O : RO2*5e-12*0.2 ; +{1077.} APh_RO2_O8 = APh_O6_O : RO2*1e-11*0.3 ; +{1078.} APh_RO2_O10 = APh_O8_O : RO2*1e-11*0.5 ; +{1079.} APh_RO2_O5 = APh_O3_O : RO2*5e-12*0.2 ; +{1080.} APh_RO2_O7 = APh_O5_O : RO2*8e-12*0.2 ; +{1081.} APh_RO2_O9 = APh_O7_O : RO2*1e-11*0.4 ; + +##RO2 dimer formation: RO2 + RO2" -> ROOR" +## ROOR formation: APo_RO2_O4 +{1082.} APo_RO2_O4 + APo_RO2_O4 = APoO3_APoO3 : 1e-13*1.0 ; +{1083.} APo_RO2_O4 + APo_RO2_O6 = APoO3_APoO5 : 1e-13*1.0 ; +{1084.} APo_RO2_O4 + APo_RO2_O8 = APoO3_APoO7 : 1e-13*1.0 ; +{1085.} APo_RO2_O4 + APo_RO2_O10 = APoO3_APoO9 : 1e-13*1.0 ; +{1086.} APo_RO2_O4 + APo_RO2_O12 = APoO3_APoO11 : 1e-13*1.0 ; +{1087.} APo_RO2_O4 + APo_RO2_O14 = APoO3_APoO13 : 1e-13*1.0 ; +{1088.} APo_RO2_O4 + APo_RO2_O5 = APoO3_APoO4 : 1e-13*1.0 ; +{1089.} APo_RO2_O4 + APo_RO2_O7 = APoO3_APoO6 : 1e-13*1.0 ; +{1090.} APo_RO2_O4 + APo_RO2_O9 = APoO3_APoO8 : 1e-13*1.0 ; +{1091.} APo_RO2_O4 + APo_RO2_O11 = APoO3_APoO10 : 1e-13*1.0 ; +{1092.} APo_RO2_O4 + APo_RO2_O13 = APoO3_APoO12 : 1e-13*1.0 ; +{1093.} APo_RO2_O4 + APh_RO2_O4 = APoO3_APhO3 : 1e-13*1.0 ; +{1094.} APo_RO2_O4 + APh_RO2_O6 = APoO3_APhO5 : 1e-13*1.0 ; +{1095.} APo_RO2_O4 + APh_RO2_O8 = APoO3_APhO7 : 1e-13*1.0 ; +{1096.} APo_RO2_O4 + APh_RO2_O10 = APoO3_APhO9 : 1e-13*1.0 ; +{1097.} APo_RO2_O4 + APh_RO2_O5 = APoO3_APhO4 : 1e-13*1.0 ; +{1098.} APo_RO2_O4 + APh_RO2_O7 = APoO3_APhO6 : 1e-13*1.0 ; +{1099.} APo_RO2_O4 + APh_RO2_O9 = APoO3_APhO8 : 1e-13*1.0 ; +{1100.} APo_RO2_O4 + NC101O2 = APoO3_NC101 : 1e-13*1.0 ; +{1101.} APo_RO2_O4 + APINAO2 = APoO3_APA : 1e-13*1.0 ; +{1102.} APo_RO2_O4 + APINBO2 = APoO3_APB : 1e-13*1.0 ; +{1103.} APo_RO2_O4 + C920O2 = APoO3_C920 : 1e-13*1.0 ; +{1104.} APo_RO2_O4 + NAPINAO2 = APoO3_APNA : 1e-13*1.0 ; +{1105.} APo_RO2_O4 + C89CO3 = APoO3_C89C : 1e-13*1.0 ; +{1106.} APo_RO2_O4 + C96CO3 = APoO3_C96C : 1e-13*1.0 ; +{1107.} APo_RO2_O4 + C922O2 = APoO3_C922 : 1e-13*1.0 ; +{1108.} APo_RO2_O4 + C98O2 = APoO3_C98 : 1e-13*1.0 ; +{1109.} APo_RO2_O4 + C109O2 = APoO3_C109 : 1e-13*1.0 ; +{1110.} APo_RO2_O4 + C921O2 = APoO3_C921 : 1e-13*1.0 ; +{1111.} APo_RO2_O4 + NC102O2 = APoO3_NC102 : 1e-13*1.0 ; +{1112.} APo_RO2_O4 + C97O2 = APoO3_C97 : 1e-13*1.0 ; +{1113.} APo_RO2_O4 + C107O2 = APoO3_C107 : 1e-13*1.0 ; +{1114.} APo_RO2_O4 + C85CO3 = APoO3_C85C : 1e-13*1.0 ; +{1115.} APo_RO2_O4 + C811CO3 = APoO3_C811C : 1e-13*1.0 ; +{1116.} APo_RO2_O4 + C108O2 = APoO3_C108 : 1e-13*1.0 ; +{1117.} APo_RO2_O4 + C96O2 = APoO3_C96 : 1e-13*1.0 ; +{1118.} APo_RO2_O4 + NAPINBO2 = APoO3_APNB : 1e-13*1.0 ; +{1119.} APo_RO2_O4 + C920CO3 = APoO3_C920 : 1e-13*1.0 ; +{1120.} APo_RO2_O4 + PINALO2 = APoO3_PIN : 1e-13*1.0 ; +{1121.} APo_RO2_O4 + C106O2 = APoO3_C106 : 1e-13*1.0 ; +{1122.} APo_RO2_O4 + APINCO2 = APoO3_APC : 1e-13*1.0 ; +## ROOR formation: APo_RO2_O6 +{1123.} APo_RO2_O6 + APo_RO2_O6 = APoO5_APoO5 : 1e-13*1.0 ; +{1124.} APo_RO2_O6 + APo_RO2_O8 = APoO5_APoO7 : 1e-13*1.0 ; +{1125.} APo_RO2_O6 + APo_RO2_O10 = APoO5_APoO9 : 1e-13*1.0 ; +{1126.} APo_RO2_O6 + APo_RO2_O12 = APoO5_APoO11 : 1e-13*1.0 ; +{1127.} APo_RO2_O6 + APo_RO2_O14 = APoO5_APoO13 : 1e-13*1.0 ; +{1128.} APo_RO2_O6 + APo_RO2_O5 = APoO5_APoO4 : 1e-13*1.0 ; +{1129.} APo_RO2_O6 + APo_RO2_O7 = APoO5_APoO6 : 1e-13*1.0 ; +{1130.} APo_RO2_O6 + APo_RO2_O9 = APoO5_APoO8 : 1e-13*1.0 ; +{1131.} APo_RO2_O6 + APo_RO2_O11 = APoO5_APoO10 : 1e-13*1.0 ; +{1132.} APo_RO2_O6 + APo_RO2_O13 = APoO5_APoO12 : 1e-13*1.0 ; +{1133.} APo_RO2_O6 + APh_RO2_O4 = APoO5_APhO3 : 1e-13*1.0 ; +{1134.} APo_RO2_O6 + APh_RO2_O6 = APoO5_APhO5 : 1e-13*1.0 ; +{1135.} APo_RO2_O6 + APh_RO2_O8 = APoO5_APhO7 : 1e-13*1.0 ; +{1136.} APo_RO2_O6 + APh_RO2_O10 = APoO5_APhO9 : 1e-13*1.0 ; +{1137.} APo_RO2_O6 + APh_RO2_O5 = APoO5_APhO4 : 1e-13*1.0 ; +{1138.} APo_RO2_O6 + APh_RO2_O7 = APoO5_APhO6 : 1e-13*1.0 ; +{1139.} APo_RO2_O6 + APh_RO2_O9 = APoO5_APhO8 : 1e-13*1.0 ; +{1140.} APo_RO2_O6 + NC101O2 = APoO5_NC101 : 1e-13*1.0 ; +{1141.} APo_RO2_O6 + APINAO2 = APoO5_APA : 1e-13*1.0 ; +{1142.} APo_RO2_O6 + APINBO2 = APoO5_APB : 1e-13*1.0 ; +{1143.} APo_RO2_O6 + C920O2 = APoO5_C920 : 1e-13*1.0 ; +{1144.} APo_RO2_O6 + NAPINAO2 = APoO5_APNA : 1e-13*1.0 ; +{1145.} APo_RO2_O6 + C89CO3 = APoO5_C89C : 1e-13*1.0 ; +{1146.} APo_RO2_O6 + C96CO3 = APoO5_C96C : 1e-13*1.0 ; +{1147.} APo_RO2_O6 + C922O2 = APoO5_C922 : 1e-13*1.0 ; +{1148.} APo_RO2_O6 + C98O2 = APoO5_C98 : 1e-13*1.0 ; +{1149.} APo_RO2_O6 + C109O2 = APoO5_C109 : 1e-13*1.0 ; +{1150.} APo_RO2_O6 + C921O2 = APoO5_C921 : 1e-13*1.0 ; +{1151.} APo_RO2_O6 + NC102O2 = APoO5_NC102 : 1e-13*1.0 ; +{1152.} APo_RO2_O6 + C97O2 = APoO5_C97 : 1e-13*1.0 ; +{1153.} APo_RO2_O6 + C107O2 = APoO5_C107 : 1e-13*1.0 ; +{1154.} APo_RO2_O6 + C85CO3 = APoO5_C85C : 1e-13*1.0 ; +{1155.} APo_RO2_O6 + C811CO3 = APoO5_C811C : 1e-13*1.0 ; +{1156.} APo_RO2_O6 + C108O2 = APoO5_C108 : 1e-13*1.0 ; +{1157.} APo_RO2_O6 + C96O2 = APoO5_C96 : 1e-13*1.0 ; +{1158.} APo_RO2_O6 + NAPINBO2 = APoO5_APNB : 1e-13*1.0 ; +{1159.} APo_RO2_O6 + C920CO3 = APoO5_C920 : 1e-13*1.0 ; +{1160.} APo_RO2_O6 + PINALO2 = APoO5_PIN : 1e-13*1.0 ; +{1161.} APo_RO2_O6 + C106O2 = APoO5_C106 : 1e-13*1.0 ; +{1162.} APo_RO2_O6 + APINCO2 = APoO5_APC : 1e-13*1.0 ; +## ROOR formation: APo_RO2_O8 +{1163.} APo_RO2_O8 + APo_RO2_O8 = APoO7_APoO7 : 1.82e-12*1.0 ; +{1164.} APo_RO2_O8 + APo_RO2_O10 = APoO7_APoO9 : 1.82e-12*1.0 ; +{1165.} APo_RO2_O8 + APo_RO2_O12 = APoO7_APoO11 : 1.82e-12*1.0 ; +{1166.} APo_RO2_O8 + APo_RO2_O14 = APoO7_APoO13 : 1.82e-12*1.0 ; +{1167.} APo_RO2_O8 + APo_RO2_O5 = APoO7_APoO4 : 1.82e-12*1.0 ; +{1168.} APo_RO2_O8 + APo_RO2_O7 = APoO7_APoO6 : 1.82e-12*1.0 ; +{1169.} APo_RO2_O8 + APo_RO2_O9 = APoO7_APoO8 : 1.82e-12*1.0 ; +{1170.} APo_RO2_O8 + APo_RO2_O11 = APoO7_APoO10 : 1.82e-12*1.0 ; +{1171.} APo_RO2_O8 + APo_RO2_O13 = APoO7_APoO12 : 1.82e-12*1.0 ; +{1172.} APo_RO2_O8 + APh_RO2_O4 = APoO7_APhO3 : 1.82e-12*1.0 ; +{1173.} APo_RO2_O8 + APh_RO2_O6 = APoO7_APhO5 : 1.82e-12*1.0 ; +{1174.} APo_RO2_O8 + APh_RO2_O8 = APoO7_APhO7 : 1.82e-12*1.0 ; +{1175.} APo_RO2_O8 + APh_RO2_O10 = APoO7_APhO9 : 1.82e-12*1.0 ; +{1176.} APo_RO2_O8 + APh_RO2_O5 = APoO7_APhO4 : 1.82e-12*1.0 ; +{1177.} APo_RO2_O8 + APh_RO2_O7 = APoO7_APhO6 : 1.82e-12*1.0 ; +{1178.} APo_RO2_O8 + APh_RO2_O9 = APoO7_APhO8 : 1.82e-12*1.0 ; +{1179.} APo_RO2_O8 + NC101O2 = APoO7_NC101 : 1.82e-12*1.0 ; +{1180.} APo_RO2_O8 + APINAO2 = APoO7_APA : 1.82e-12*1.0 ; +{1181.} APo_RO2_O8 + APINBO2 = APoO7_APB : 1.82e-12*1.0 ; +{1182.} APo_RO2_O8 + C920O2 = APoO7_C920 : 1.82e-12*1.0 ; +{1183.} APo_RO2_O8 + NAPINAO2 = APoO7_APNA : 1.82e-12*1.0 ; +{1184.} APo_RO2_O8 + C89CO3 = APoO7_C89C : 1.82e-12*1.0 ; +{1185.} APo_RO2_O8 + C96CO3 = APoO7_C96C : 1.82e-12*1.0 ; +{1186.} APo_RO2_O8 + C922O2 = APoO7_C922 : 1.82e-12*1.0 ; +{1187.} APo_RO2_O8 + C98O2 = APoO7_C98 : 1.82e-12*1.0 ; +{1188.} APo_RO2_O8 + C109O2 = APoO7_C109 : 1.82e-12*1.0 ; +{1189.} APo_RO2_O8 + C921O2 = APoO7_C921 : 1.82e-12*1.0 ; +{1190.} APo_RO2_O8 + NC102O2 = APoO7_NC102 : 1.82e-12*1.0 ; +{1191.} APo_RO2_O8 + C97O2 = APoO7_C97 : 1.82e-12*1.0 ; +{1192.} APo_RO2_O8 + C107O2 = APoO7_C107 : 1.82e-12*1.0 ; +{1193.} APo_RO2_O8 + C85CO3 = APoO7_C85C : 1.82e-12*1.0 ; +{1194.} APo_RO2_O8 + C811CO3 = APoO7_C811C : 1.82e-12*1.0 ; +{1195.} APo_RO2_O8 + C108O2 = APoO7_C108 : 1.82e-12*1.0 ; +{1196.} APo_RO2_O8 + C96O2 = APoO7_C96 : 1.82e-12*1.0 ; +{1197.} APo_RO2_O8 + NAPINBO2 = APoO7_APNB : 1.82e-12*1.0 ; +{1198.} APo_RO2_O8 + C920CO3 = APoO7_C920 : 1.82e-12*1.0 ; +{1199.} APo_RO2_O8 + PINALO2 = APoO7_PIN : 1.82e-12*1.0 ; +{1200.} APo_RO2_O8 + C106O2 = APoO7_C106 : 1.82e-12*1.0 ; +{1201.} APo_RO2_O8 + APINCO2 = APoO7_APC : 1.82e-12*1.0 ; +## ROOR formation: APo_RO2_O10 +{1202.} APo_RO2_O10 + APo_RO2_O10 = APoO9_APoO9 : 3.72e-12*1.0 ; +{1203.} APo_RO2_O10 + APo_RO2_O12 = APoO9_APoO11 : 3.72e-12*1.0 ; +{1204.} APo_RO2_O10 + APo_RO2_O14 = APoO9_APoO13 : 3.72e-12*1.0 ; +{1205.} APo_RO2_O10 + APo_RO2_O5 = APoO9_APoO4 : 3.72e-12*1.0 ; +{1206.} APo_RO2_O10 + APo_RO2_O7 = APoO9_APoO6 : 3.72e-12*1.0 ; +{1207.} APo_RO2_O10 + APo_RO2_O9 = APoO9_APoO8 : 3.72e-12*1.0 ; +{1208.} APo_RO2_O10 + APo_RO2_O11 = APoO9_APoO10 : 3.72e-12*1.0 ; +{1209.} APo_RO2_O10 + APo_RO2_O13 = APoO9_APoO12 : 3.72e-12*1.0 ; +{1210.} APo_RO2_O10 + APh_RO2_O4 = APoO9_APhO3 : 3.72e-12*1.0 ; +{1211.} APo_RO2_O10 + APh_RO2_O6 = APoO9_APhO5 : 3.72e-12*1.0 ; +{1212.} APo_RO2_O10 + APh_RO2_O8 = APoO9_APhO7 : 3.72e-12*1.0 ; +{1213.} APo_RO2_O10 + APh_RO2_O10 = APoO9_APhO9 : 3.72e-12*1.0 ; +{1214.} APo_RO2_O10 + APh_RO2_O5 = APoO9_APhO4 : 3.72e-12*1.0 ; +{1215.} APo_RO2_O10 + APh_RO2_O7 = APoO9_APhO6 : 3.72e-12*1.0 ; +{1216.} APo_RO2_O10 + APh_RO2_O9 = APoO9_APhO8 : 3.72e-12*1.0 ; +{1217.} APo_RO2_O10 + NC101O2 = APoO9_NC101 : 3.72e-12*1.0 ; +{1218.} APo_RO2_O10 + APINAO2 = APoO9_APA : 3.72e-12*1.0 ; +{1219.} APo_RO2_O10 + APINBO2 = APoO9_APB : 3.72e-12*1.0 ; +{1220.} APo_RO2_O10 + C920O2 = APoO9_C920 : 3.72e-12*1.0 ; +{1221.} APo_RO2_O10 + NAPINAO2 = APoO9_APNA : 3.72e-12*1.0 ; +{1222.} APo_RO2_O10 + C89CO3 = APoO9_C89C : 3.72e-12*1.0 ; +{1223.} APo_RO2_O10 + C96CO3 = APoO9_C96C : 3.72e-12*1.0 ; +{1224.} APo_RO2_O10 + C922O2 = APoO9_C922 : 3.72e-12*1.0 ; +{1225.} APo_RO2_O10 + C98O2 = APoO9_C98 : 3.72e-12*1.0 ; +{1226.} APo_RO2_O10 + C109O2 = APoO9_C109 : 3.72e-12*1.0 ; +{1227.} APo_RO2_O10 + C921O2 = APoO9_C921 : 3.72e-12*1.0 ; +{1228.} APo_RO2_O10 + NC102O2 = APoO9_NC102 : 3.72e-12*1.0 ; +{1229.} APo_RO2_O10 + C97O2 = APoO9_C97 : 3.72e-12*1.0 ; +{1230.} APo_RO2_O10 + C107O2 = APoO9_C107 : 3.72e-12*1.0 ; +{1231.} APo_RO2_O10 + C85CO3 = APoO9_C85C : 3.72e-12*1.0 ; +{1232.} APo_RO2_O10 + C811CO3 = APoO9_C811C : 3.72e-12*1.0 ; +{1233.} APo_RO2_O10 + C108O2 = APoO9_C108 : 3.72e-12*1.0 ; +{1234.} APo_RO2_O10 + C96O2 = APoO9_C96 : 3.72e-12*1.0 ; +{1235.} APo_RO2_O10 + NAPINBO2 = APoO9_APNB : 3.72e-12*1.0 ; +{1236.} APo_RO2_O10 + C920CO3 = APoO9_C920 : 3.72e-12*1.0 ; +{1237.} APo_RO2_O10 + PINALO2 = APoO9_PIN : 3.72e-12*1.0 ; +{1238.} APo_RO2_O10 + C106O2 = APoO9_C106 : 3.72e-12*1.0 ; +{1239.} APo_RO2_O10 + APINCO2 = APoO9_APC : 3.72e-12*1.0 ; +## ROOR formation: APo_RO2_O12 +{1240.} APo_RO2_O12 + APo_RO2_O12 = APoO11_APoO11 : 5e-12*1.0 ; +{1241.} APo_RO2_O12 + APo_RO2_O14 = APoO11_APoO13 : 5e-12*1.0 ; +{1242.} APo_RO2_O12 + APo_RO2_O5 = APoO11_APoO4 : 5e-12*1.0 ; +{1243.} APo_RO2_O12 + APo_RO2_O7 = APoO11_APoO6 : 5e-12*1.0 ; +{1244.} APo_RO2_O12 + APo_RO2_O9 = APoO11_APoO8 : 5e-12*1.0 ; +{1245.} APo_RO2_O12 + APo_RO2_O11 = APoO11_APoO10 : 5e-12*1.0 ; +{1246.} APo_RO2_O12 + APo_RO2_O13 = APoO11_APoO12 : 5e-12*1.0 ; +{1247.} APo_RO2_O12 + APh_RO2_O4 = APoO11_APhO3 : 5e-12*1.0 ; +{1248.} APo_RO2_O12 + APh_RO2_O6 = APoO11_APhO5 : 5e-12*1.0 ; +{1249.} APo_RO2_O12 + APh_RO2_O8 = APoO11_APhO7 : 5e-12*1.0 ; +{1250.} APo_RO2_O12 + APh_RO2_O10 = APoO11_APhO9 : 5e-12*1.0 ; +{1251.} APo_RO2_O12 + APh_RO2_O5 = APoO11_APhO4 : 5e-12*1.0 ; +{1252.} APo_RO2_O12 + APh_RO2_O7 = APoO11_APhO6 : 5e-12*1.0 ; +{1253.} APo_RO2_O12 + APh_RO2_O9 = APoO11_APhO8 : 5e-12*1.0 ; +{1254.} APo_RO2_O12 + NC101O2 = APoO11_NC101 : 5e-12*1.0 ; +{1255.} APo_RO2_O12 + APINAO2 = APoO11_APA : 5e-12*1.0 ; +{1256.} APo_RO2_O12 + APINBO2 = APoO11_APB : 5e-12*1.0 ; +{1257.} APo_RO2_O12 + C920O2 = APoO11_C920 : 5e-12*1.0 ; +{1258.} APo_RO2_O12 + NAPINAO2 = APoO11_APNA : 5e-12*1.0 ; +{1259.} APo_RO2_O12 + C89CO3 = APoO11_C89C : 5e-12*1.0 ; +{1260.} APo_RO2_O12 + C96CO3 = APoO11_C96C : 5e-12*1.0 ; +{1261.} APo_RO2_O12 + C922O2 = APoO11_C922 : 5e-12*1.0 ; +{1262.} APo_RO2_O12 + C98O2 = APoO11_C98 : 5e-12*1.0 ; +{1263.} APo_RO2_O12 + C109O2 = APoO11_C109 : 5e-12*1.0 ; +{1264.} APo_RO2_O12 + C921O2 = APoO11_C921 : 5e-12*1.0 ; +{1265.} APo_RO2_O12 + NC102O2 = APoO11_NC102 : 5e-12*1.0 ; +{1266.} APo_RO2_O12 + C97O2 = APoO11_C97 : 5e-12*1.0 ; +{1267.} APo_RO2_O12 + C107O2 = APoO11_C107 : 5e-12*1.0 ; +{1268.} APo_RO2_O12 + C85CO3 = APoO11_C85C : 5e-12*1.0 ; +{1269.} APo_RO2_O12 + C811CO3 = APoO11_C811C : 5e-12*1.0 ; +{1270.} APo_RO2_O12 + C108O2 = APoO11_C108 : 5e-12*1.0 ; +{1271.} APo_RO2_O12 + C96O2 = APoO11_C96 : 5e-12*1.0 ; +{1272.} APo_RO2_O12 + NAPINBO2 = APoO11_APNB : 5e-12*1.0 ; +{1273.} APo_RO2_O12 + C920CO3 = APoO11_C920 : 5e-12*1.0 ; +{1274.} APo_RO2_O12 + PINALO2 = APoO11_PIN : 5e-12*1.0 ; +{1275.} APo_RO2_O12 + C106O2 = APoO11_C106 : 5e-12*1.0 ; +{1276.} APo_RO2_O12 + APINCO2 = APoO11_APC : 5e-12*1.0 ; +## ROOR formation: APo_RO2_O14 +{1277.} APo_RO2_O14 + APo_RO2_O14 = APoO13_APoO13 : 5e-12*1.0 ; +{1278.} APo_RO2_O14 + APo_RO2_O5 = APoO13_APoO4 : 5e-12*1.0 ; +{1279.} APo_RO2_O14 + APo_RO2_O7 = APoO13_APoO6 : 5e-12*1.0 ; +{1280.} APo_RO2_O14 + APo_RO2_O9 = APoO13_APoO8 : 5e-12*1.0 ; +{1281.} APo_RO2_O14 + APo_RO2_O11 = APoO13_APoO10 : 5e-12*1.0 ; +{1282.} APo_RO2_O14 + APo_RO2_O13 = APoO13_APoO12 : 5e-12*1.0 ; +{1283.} APo_RO2_O14 + APh_RO2_O4 = APoO13_APhO3 : 5e-12*1.0 ; +{1284.} APo_RO2_O14 + APh_RO2_O6 = APoO13_APhO5 : 5e-12*1.0 ; +{1285.} APo_RO2_O14 + APh_RO2_O8 = APoO13_APhO7 : 5e-12*1.0 ; +{1286.} APo_RO2_O14 + APh_RO2_O10 = APoO13_APhO9 : 5e-12*1.0 ; +{1287.} APo_RO2_O14 + APh_RO2_O5 = APoO13_APhO4 : 5e-12*1.0 ; +{1288.} APo_RO2_O14 + APh_RO2_O7 = APoO13_APhO6 : 5e-12*1.0 ; +{1289.} APo_RO2_O14 + APh_RO2_O9 = APoO13_APhO8 : 5e-12*1.0 ; +{1290.} APo_RO2_O14 + NC101O2 = APoO13_NC101 : 5e-12*1.0 ; +{1291.} APo_RO2_O14 + APINAO2 = APoO13_APA : 5e-12*1.0 ; +{1292.} APo_RO2_O14 + APINBO2 = APoO13_APB : 5e-12*1.0 ; +{1293.} APo_RO2_O14 + C920O2 = APoO13_C920 : 5e-12*1.0 ; +{1294.} APo_RO2_O14 + NAPINAO2 = APoO13_APNA : 5e-12*1.0 ; +{1295.} APo_RO2_O14 + C89CO3 = APoO13_C89C : 5e-12*1.0 ; +{1296.} APo_RO2_O14 + C96CO3 = APoO13_C96C : 5e-12*1.0 ; +{1297.} APo_RO2_O14 + C922O2 = APoO13_C922 : 5e-12*1.0 ; +{1298.} APo_RO2_O14 + C98O2 = APoO13_C98 : 5e-12*1.0 ; +{1299.} APo_RO2_O14 + C109O2 = APoO13_C109 : 5e-12*1.0 ; +{1300.} APo_RO2_O14 + C921O2 = APoO13_C921 : 5e-12*1.0 ; +{1301.} APo_RO2_O14 + NC102O2 = APoO13_NC102 : 5e-12*1.0 ; +{1302.} APo_RO2_O14 + C97O2 = APoO13_C97 : 5e-12*1.0 ; +{1303.} APo_RO2_O14 + C107O2 = APoO13_C107 : 5e-12*1.0 ; +{1304.} APo_RO2_O14 + C85CO3 = APoO13_C85C : 5e-12*1.0 ; +{1305.} APo_RO2_O14 + C811CO3 = APoO13_C811C : 5e-12*1.0 ; +{1306.} APo_RO2_O14 + C108O2 = APoO13_C108 : 5e-12*1.0 ; +{1307.} APo_RO2_O14 + C96O2 = APoO13_C96 : 5e-12*1.0 ; +{1308.} APo_RO2_O14 + NAPINBO2 = APoO13_APNB : 5e-12*1.0 ; +{1309.} APo_RO2_O14 + C920CO3 = APoO13_C920 : 5e-12*1.0 ; +{1310.} APo_RO2_O14 + PINALO2 = APoO13_PIN : 5e-12*1.0 ; +{1311.} APo_RO2_O14 + C106O2 = APoO13_C106 : 5e-12*1.0 ; +{1312.} APo_RO2_O14 + APINCO2 = APoO13_APC : 5e-12*1.0 ; +## ROOR formation: APo_RO2_O5 +{1313.} APo_RO2_O5 + APo_RO2_O5 = APoO4_APoO4 : 1e-13*1.0 ; +{1314.} APo_RO2_O5 + APo_RO2_O7 = APoO4_APoO6 : 1e-13*1.0 ; +{1315.} APo_RO2_O5 + APo_RO2_O9 = APoO4_APoO8 : 1e-13*1.0 ; +{1316.} APo_RO2_O5 + APo_RO2_O11 = APoO4_APoO10 : 1e-13*1.0 ; +{1317.} APo_RO2_O5 + APo_RO2_O13 = APoO4_APoO12 : 1e-13*1.0 ; +{1318.} APo_RO2_O5 + APh_RO2_O4 = APoO4_APhO3 : 1e-13*1.0 ; +{1319.} APo_RO2_O5 + APh_RO2_O6 = APoO4_APhO5 : 1e-13*1.0 ; +{1320.} APo_RO2_O5 + APh_RO2_O8 = APoO4_APhO7 : 1e-13*1.0 ; +{1321.} APo_RO2_O5 + APh_RO2_O10 = APoO4_APhO9 : 1e-13*1.0 ; +{1322.} APo_RO2_O5 + APh_RO2_O5 = APoO4_APhO4 : 1e-13*1.0 ; +{1323.} APo_RO2_O5 + APh_RO2_O7 = APoO4_APhO6 : 1e-13*1.0 ; +{1324.} APo_RO2_O5 + APh_RO2_O9 = APoO4_APhO8 : 1e-13*1.0 ; +{1325.} APo_RO2_O5 + NC101O2 = APoO4_NC101 : 1e-13*1.0 ; +{1326.} APo_RO2_O5 + APINAO2 = APoO4_APA : 1e-13*1.0 ; +{1327.} APo_RO2_O5 + APINBO2 = APoO4_APB : 1e-13*1.0 ; +{1328.} APo_RO2_O5 + C920O2 = APoO4_C920 : 1e-13*1.0 ; +{1329.} APo_RO2_O5 + NAPINAO2 = APoO4_APNA : 1e-13*1.0 ; +{1330.} APo_RO2_O5 + C89CO3 = APoO4_C89C : 1e-13*1.0 ; +{1331.} APo_RO2_O5 + C96CO3 = APoO4_C96C : 1e-13*1.0 ; +{1332.} APo_RO2_O5 + C922O2 = APoO4_C922 : 1e-13*1.0 ; +{1333.} APo_RO2_O5 + C98O2 = APoO4_C98 : 1e-13*1.0 ; +{1334.} APo_RO2_O5 + C109O2 = APoO4_C109 : 1e-13*1.0 ; +{1335.} APo_RO2_O5 + C921O2 = APoO4_C921 : 1e-13*1.0 ; +{1336.} APo_RO2_O5 + NC102O2 = APoO4_NC102 : 1e-13*1.0 ; +{1337.} APo_RO2_O5 + C97O2 = APoO4_C97 : 1e-13*1.0 ; +{1338.} APo_RO2_O5 + C107O2 = APoO4_C107 : 1e-13*1.0 ; +{1339.} APo_RO2_O5 + C85CO3 = APoO4_C85C : 1e-13*1.0 ; +{1340.} APo_RO2_O5 + C811CO3 = APoO4_C811C : 1e-13*1.0 ; +{1341.} APo_RO2_O5 + C108O2 = APoO4_C108 : 1e-13*1.0 ; +{1342.} APo_RO2_O5 + C96O2 = APoO4_C96 : 1e-13*1.0 ; +{1343.} APo_RO2_O5 + NAPINBO2 = APoO4_APNB : 1e-13*1.0 ; +{1344.} APo_RO2_O5 + C920CO3 = APoO4_C920 : 1e-13*1.0 ; +{1345.} APo_RO2_O5 + PINALO2 = APoO4_PIN : 1e-13*1.0 ; +{1346.} APo_RO2_O5 + C106O2 = APoO4_C106 : 1e-13*1.0 ; +{1347.} APo_RO2_O5 + APINCO2 = APoO4_APC : 1e-13*1.0 ; +## ROOR formation: APo_RO2_O7 +{1348.} APo_RO2_O7 + APo_RO2_O7 = APoO6_APoO6 : 8.67e-13*1.0 ; +{1349.} APo_RO2_O7 + APo_RO2_O9 = APoO6_APoO8 : 8.67e-13*1.0 ; +{1350.} APo_RO2_O7 + APo_RO2_O11 = APoO6_APoO10 : 8.67e-13*1.0 ; +{1351.} APo_RO2_O7 + APo_RO2_O13 = APoO6_APoO12 : 8.67e-13*1.0 ; +{1352.} APo_RO2_O7 + APh_RO2_O4 = APoO6_APhO3 : 8.67e-13*1.0 ; +{1353.} APo_RO2_O7 + APh_RO2_O6 = APoO6_APhO5 : 8.67e-13*1.0 ; +{1354.} APo_RO2_O7 + APh_RO2_O8 = APoO6_APhO7 : 8.67e-13*1.0 ; +{1355.} APo_RO2_O7 + APh_RO2_O10 = APoO6_APhO9 : 8.67e-13*1.0 ; +{1356.} APo_RO2_O7 + APh_RO2_O5 = APoO6_APhO4 : 8.67e-13*1.0 ; +{1357.} APo_RO2_O7 + APh_RO2_O7 = APoO6_APhO6 : 8.67e-13*1.0 ; +{1358.} APo_RO2_O7 + APh_RO2_O9 = APoO6_APhO8 : 8.67e-13*1.0 ; +{1359.} APo_RO2_O7 + NC101O2 = APoO6_NC101 : 8.67e-13*1.0 ; +{1360.} APo_RO2_O7 + APINAO2 = APoO6_APA : 8.67e-13*1.0 ; +{1361.} APo_RO2_O7 + APINBO2 = APoO6_APB : 8.67e-13*1.0 ; +{1362.} APo_RO2_O7 + C920O2 = APoO6_C920 : 8.67e-13*1.0 ; +{1363.} APo_RO2_O7 + NAPINAO2 = APoO6_APNA : 8.67e-13*1.0 ; +{1364.} APo_RO2_O7 + C89CO3 = APoO6_C89C : 8.67e-13*1.0 ; +{1365.} APo_RO2_O7 + C96CO3 = APoO6_C96C : 8.67e-13*1.0 ; +{1366.} APo_RO2_O7 + C922O2 = APoO6_C922 : 8.67e-13*1.0 ; +{1367.} APo_RO2_O7 + C98O2 = APoO6_C98 : 8.67e-13*1.0 ; +{1368.} APo_RO2_O7 + C109O2 = APoO6_C109 : 8.67e-13*1.0 ; +{1369.} APo_RO2_O7 + C921O2 = APoO6_C921 : 8.67e-13*1.0 ; +{1370.} APo_RO2_O7 + NC102O2 = APoO6_NC102 : 8.67e-13*1.0 ; +{1371.} APo_RO2_O7 + C97O2 = APoO6_C97 : 8.67e-13*1.0 ; +{1372.} APo_RO2_O7 + C107O2 = APoO6_C107 : 8.67e-13*1.0 ; +{1373.} APo_RO2_O7 + C85CO3 = APoO6_C85C : 8.67e-13*1.0 ; +{1374.} APo_RO2_O7 + C811CO3 = APoO6_C811C : 8.67e-13*1.0 ; +{1375.} APo_RO2_O7 + C108O2 = APoO6_C108 : 8.67e-13*1.0 ; +{1376.} APo_RO2_O7 + C96O2 = APoO6_C96 : 8.67e-13*1.0 ; +{1377.} APo_RO2_O7 + NAPINBO2 = APoO6_APNB : 8.67e-13*1.0 ; +{1378.} APo_RO2_O7 + C920CO3 = APoO6_C920 : 8.67e-13*1.0 ; +{1379.} APo_RO2_O7 + PINALO2 = APoO6_PIN : 8.67e-13*1.0 ; +{1380.} APo_RO2_O7 + C106O2 = APoO6_C106 : 8.67e-13*1.0 ; +{1381.} APo_RO2_O7 + APINCO2 = APoO6_APC : 8.67e-13*1.0 ; +## ROOR formation: APo_RO2_O9 +{1382.} APo_RO2_O9 + APo_RO2_O9 = APoO8_APoO8 : 2.77e-12*1.0 ; +{1383.} APo_RO2_O9 + APo_RO2_O11 = APoO8_APoO10 : 2.77e-12*1.0 ; +{1384.} APo_RO2_O9 + APo_RO2_O13 = APoO8_APoO12 : 2.77e-12*1.0 ; +{1385.} APo_RO2_O9 + APh_RO2_O4 = APoO8_APhO3 : 2.77e-12*1.0 ; +{1386.} APo_RO2_O9 + APh_RO2_O6 = APoO8_APhO5 : 2.77e-12*1.0 ; +{1387.} APo_RO2_O9 + APh_RO2_O8 = APoO8_APhO7 : 2.77e-12*1.0 ; +{1388.} APo_RO2_O9 + APh_RO2_O10 = APoO8_APhO9 : 2.77e-12*1.0 ; +{1389.} APo_RO2_O9 + APh_RO2_O5 = APoO8_APhO4 : 2.77e-12*1.0 ; +{1390.} APo_RO2_O9 + APh_RO2_O7 = APoO8_APhO6 : 2.77e-12*1.0 ; +{1391.} APo_RO2_O9 + APh_RO2_O9 = APoO8_APhO8 : 2.77e-12*1.0 ; +{1392.} APo_RO2_O9 + NC101O2 = APoO8_NC101 : 2.77e-12*1.0 ; +{1393.} APo_RO2_O9 + APINAO2 = APoO8_APA : 2.77e-12*1.0 ; +{1394.} APo_RO2_O9 + APINBO2 = APoO8_APB : 2.77e-12*1.0 ; +{1395.} APo_RO2_O9 + C920O2 = APoO8_C920 : 2.77e-12*1.0 ; +{1396.} APo_RO2_O9 + NAPINAO2 = APoO8_APNA : 2.77e-12*1.0 ; +{1397.} APo_RO2_O9 + C89CO3 = APoO8_C89C : 2.77e-12*1.0 ; +{1398.} APo_RO2_O9 + C96CO3 = APoO8_C96C : 2.77e-12*1.0 ; +{1399.} APo_RO2_O9 + C922O2 = APoO8_C922 : 2.77e-12*1.0 ; +{1400.} APo_RO2_O9 + C98O2 = APoO8_C98 : 2.77e-12*1.0 ; +{1401.} APo_RO2_O9 + C109O2 = APoO8_C109 : 2.77e-12*1.0 ; +{1402.} APo_RO2_O9 + C921O2 = APoO8_C921 : 2.77e-12*1.0 ; +{1403.} APo_RO2_O9 + NC102O2 = APoO8_NC102 : 2.77e-12*1.0 ; +{1404.} APo_RO2_O9 + C97O2 = APoO8_C97 : 2.77e-12*1.0 ; +{1405.} APo_RO2_O9 + C107O2 = APoO8_C107 : 2.77e-12*1.0 ; +{1406.} APo_RO2_O9 + C85CO3 = APoO8_C85C : 2.77e-12*1.0 ; +{1407.} APo_RO2_O9 + C811CO3 = APoO8_C811C : 2.77e-12*1.0 ; +{1408.} APo_RO2_O9 + C108O2 = APoO8_C108 : 2.77e-12*1.0 ; +{1409.} APo_RO2_O9 + C96O2 = APoO8_C96 : 2.77e-12*1.0 ; +{1410.} APo_RO2_O9 + NAPINBO2 = APoO8_APNB : 2.77e-12*1.0 ; +{1411.} APo_RO2_O9 + C920CO3 = APoO8_C920 : 2.77e-12*1.0 ; +{1412.} APo_RO2_O9 + PINALO2 = APoO8_PIN : 2.77e-12*1.0 ; +{1413.} APo_RO2_O9 + C106O2 = APoO8_C106 : 2.77e-12*1.0 ; +{1414.} APo_RO2_O9 + APINCO2 = APoO8_APC : 2.77e-12*1.0 ; +## ROOR formation: APo_RO2_O11 +{1415.} APo_RO2_O11 + APo_RO2_O11 = APoO10_APoO10 : 4.67e-12*1.0 ; +{1416.} APo_RO2_O11 + APo_RO2_O13 = APoO10_APoO12 : 4.67e-12*1.0 ; +{1417.} APo_RO2_O11 + APh_RO2_O4 = APoO10_APhO3 : 4.67e-12*1.0 ; +{1418.} APo_RO2_O11 + APh_RO2_O6 = APoO10_APhO5 : 4.67e-12*1.0 ; +{1419.} APo_RO2_O11 + APh_RO2_O8 = APoO10_APhO7 : 4.67e-12*1.0 ; +{1420.} APo_RO2_O11 + APh_RO2_O10 = APoO10_APhO9 : 4.67e-12*1.0 ; +{1421.} APo_RO2_O11 + APh_RO2_O5 = APoO10_APhO4 : 4.67e-12*1.0 ; +{1422.} APo_RO2_O11 + APh_RO2_O7 = APoO10_APhO6 : 4.67e-12*1.0 ; +{1423.} APo_RO2_O11 + APh_RO2_O9 = APoO10_APhO8 : 4.67e-12*1.0 ; +{1424.} APo_RO2_O11 + NC101O2 = APoO10_NC101 : 4.67e-12*1.0 ; +{1425.} APo_RO2_O11 + APINAO2 = APoO10_APA : 4.67e-12*1.0 ; +{1426.} APo_RO2_O11 + APINBO2 = APoO10_APB : 4.67e-12*1.0 ; +{1427.} APo_RO2_O11 + C920O2 = APoO10_C920 : 4.67e-12*1.0 ; +{1428.} APo_RO2_O11 + NAPINAO2 = APoO10_APNA : 4.67e-12*1.0 ; +{1429.} APo_RO2_O11 + C89CO3 = APoO10_C89C : 4.67e-12*1.0 ; +{1430.} APo_RO2_O11 + C96CO3 = APoO10_C96C : 4.67e-12*1.0 ; +{1431.} APo_RO2_O11 + C922O2 = APoO10_C922 : 4.67e-12*1.0 ; +{1432.} APo_RO2_O11 + C98O2 = APoO10_C98 : 4.67e-12*1.0 ; +{1433.} APo_RO2_O11 + C109O2 = APoO10_C109 : 4.67e-12*1.0 ; +{1434.} APo_RO2_O11 + C921O2 = APoO10_C921 : 4.67e-12*1.0 ; +{1435.} APo_RO2_O11 + NC102O2 = APoO10_NC102 : 4.67e-12*1.0 ; +{1436.} APo_RO2_O11 + C97O2 = APoO10_C97 : 4.67e-12*1.0 ; +{1437.} APo_RO2_O11 + C107O2 = APoO10_C107 : 4.67e-12*1.0 ; +{1438.} APo_RO2_O11 + C85CO3 = APoO10_C85C : 4.67e-12*1.0 ; +{1439.} APo_RO2_O11 + C811CO3 = APoO10_C811C : 4.67e-12*1.0 ; +{1440.} APo_RO2_O11 + C108O2 = APoO10_C108 : 4.67e-12*1.0 ; +{1441.} APo_RO2_O11 + C96O2 = APoO10_C96 : 4.67e-12*1.0 ; +{1442.} APo_RO2_O11 + NAPINBO2 = APoO10_APNB : 4.67e-12*1.0 ; +{1443.} APo_RO2_O11 + C920CO3 = APoO10_C920 : 4.67e-12*1.0 ; +{1444.} APo_RO2_O11 + PINALO2 = APoO10_PIN : 4.67e-12*1.0 ; +{1445.} APo_RO2_O11 + C106O2 = APoO10_C106 : 4.67e-12*1.0 ; +{1446.} APo_RO2_O11 + APINCO2 = APoO10_APC : 4.67e-12*1.0 ; +## ROOR formation: APo_RO2_O13 +{1447.} APo_RO2_O13 + APo_RO2_O13 = APoO12_APoO12 : 5e-12*1.0 ; +{1448.} APo_RO2_O13 + APh_RO2_O4 = APoO12_APhO3 : 5e-12*1.0 ; +{1449.} APo_RO2_O13 + APh_RO2_O6 = APoO12_APhO5 : 5e-12*1.0 ; +{1450.} APo_RO2_O13 + APh_RO2_O8 = APoO12_APhO7 : 5e-12*1.0 ; +{1451.} APo_RO2_O13 + APh_RO2_O10 = APoO12_APhO9 : 5e-12*1.0 ; +{1452.} APo_RO2_O13 + APh_RO2_O5 = APoO12_APhO4 : 5e-12*1.0 ; +{1453.} APo_RO2_O13 + APh_RO2_O7 = APoO12_APhO6 : 5e-12*1.0 ; +{1454.} APo_RO2_O13 + APh_RO2_O9 = APoO12_APhO8 : 5e-12*1.0 ; +{1455.} APo_RO2_O13 + NC101O2 = APoO12_NC101 : 5e-12*1.0 ; +{1456.} APo_RO2_O13 + APINAO2 = APoO12_APA : 5e-12*1.0 ; +{1457.} APo_RO2_O13 + APINBO2 = APoO12_APB : 5e-12*1.0 ; +{1458.} APo_RO2_O13 + C920O2 = APoO12_C920 : 5e-12*1.0 ; +{1459.} APo_RO2_O13 + NAPINAO2 = APoO12_APNA : 5e-12*1.0 ; +{1460.} APo_RO2_O13 + C89CO3 = APoO12_C89C : 5e-12*1.0 ; +{1461.} APo_RO2_O13 + C96CO3 = APoO12_C96C : 5e-12*1.0 ; +{1462.} APo_RO2_O13 + C922O2 = APoO12_C922 : 5e-12*1.0 ; +{1463.} APo_RO2_O13 + C98O2 = APoO12_C98 : 5e-12*1.0 ; +{1464.} APo_RO2_O13 + C109O2 = APoO12_C109 : 5e-12*1.0 ; +{1465.} APo_RO2_O13 + C921O2 = APoO12_C921 : 5e-12*1.0 ; +{1466.} APo_RO2_O13 + NC102O2 = APoO12_NC102 : 5e-12*1.0 ; +{1467.} APo_RO2_O13 + C97O2 = APoO12_C97 : 5e-12*1.0 ; +{1468.} APo_RO2_O13 + C107O2 = APoO12_C107 : 5e-12*1.0 ; +{1469.} APo_RO2_O13 + C85CO3 = APoO12_C85C : 5e-12*1.0 ; +{1470.} APo_RO2_O13 + C811CO3 = APoO12_C811C : 5e-12*1.0 ; +{1471.} APo_RO2_O13 + C108O2 = APoO12_C108 : 5e-12*1.0 ; +{1472.} APo_RO2_O13 + C96O2 = APoO12_C96 : 5e-12*1.0 ; +{1473.} APo_RO2_O13 + NAPINBO2 = APoO12_APNB : 5e-12*1.0 ; +{1474.} APo_RO2_O13 + C920CO3 = APoO12_C920 : 5e-12*1.0 ; +{1475.} APo_RO2_O13 + PINALO2 = APoO12_PIN : 5e-12*1.0 ; +{1476.} APo_RO2_O13 + C106O2 = APoO12_C106 : 5e-12*1.0 ; +{1477.} APo_RO2_O13 + APINCO2 = APoO12_APC : 5e-12*1.0 ; +## ROOR formation: APh_RO2_O4 +{1478.} APh_RO2_O4 + APh_RO2_O4 = APhO3_APhO3 : 1e-13*1.0 ; +{1479.} APh_RO2_O4 + APh_RO2_O6 = APhO3_APhO5 : 1e-13*1.0 ; +{1480.} APh_RO2_O4 + APh_RO2_O8 = APhO3_APhO7 : 1e-13*1.0 ; +{1481.} APh_RO2_O4 + APh_RO2_O10 = APhO3_APhO9 : 1e-13*1.0 ; +{1482.} APh_RO2_O4 + APh_RO2_O5 = APhO3_APhO4 : 1e-13*1.0 ; +{1483.} APh_RO2_O4 + APh_RO2_O7 = APhO3_APhO6 : 1e-13*1.0 ; +{1484.} APh_RO2_O4 + APh_RO2_O9 = APhO3_APhO8 : 1e-13*1.0 ; +{1485.} APh_RO2_O4 + NC101O2 = APhO3_NC101 : 1e-13*1.0 ; +{1486.} APh_RO2_O4 + APINAO2 = APhO3_APA : 1e-13*1.0 ; +{1487.} APh_RO2_O4 + APINBO2 = APhO3_APB : 1e-13*1.0 ; +{1488.} APh_RO2_O4 + C920O2 = APhO3_C920 : 1e-13*1.0 ; +{1489.} APh_RO2_O4 + NAPINAO2 = APhO3_APNA : 1e-13*1.0 ; +{1490.} APh_RO2_O4 + C89CO3 = APhO3_C89C : 1e-13*1.0 ; +{1491.} APh_RO2_O4 + C96CO3 = APhO3_C96C : 1e-13*1.0 ; +{1492.} APh_RO2_O4 + C922O2 = APhO3_C922 : 1e-13*1.0 ; +{1493.} APh_RO2_O4 + C98O2 = APhO3_C98 : 1e-13*1.0 ; +{1494.} APh_RO2_O4 + C109O2 = APhO3_C109 : 1e-13*1.0 ; +{1495.} APh_RO2_O4 + C921O2 = APhO3_C921 : 1e-13*1.0 ; +{1496.} APh_RO2_O4 + NC102O2 = APhO3_NC102 : 1e-13*1.0 ; +{1497.} APh_RO2_O4 + C97O2 = APhO3_C97 : 1e-13*1.0 ; +{1498.} APh_RO2_O4 + C107O2 = APhO3_C107 : 1e-13*1.0 ; +{1499.} APh_RO2_O4 + C85CO3 = APhO3_C85C : 1e-13*1.0 ; +{1500.} APh_RO2_O4 + C811CO3 = APhO3_C811C : 1e-13*1.0 ; +{1501.} APh_RO2_O4 + C108O2 = APhO3_C108 : 1e-13*1.0 ; +{1502.} APh_RO2_O4 + C96O2 = APhO3_C96 : 1e-13*1.0 ; +{1503.} APh_RO2_O4 + NAPINBO2 = APhO3_APNB : 1e-13*1.0 ; +{1504.} APh_RO2_O4 + C920CO3 = APhO3_C920 : 1e-13*1.0 ; +{1505.} APh_RO2_O4 + PINALO2 = APhO3_PIN : 1e-13*1.0 ; +{1506.} APh_RO2_O4 + C106O2 = APhO3_C106 : 1e-13*1.0 ; +{1507.} APh_RO2_O4 + APINCO2 = APhO3_APC : 1e-13*1.0 ; +## ROOR formation: APh_RO2_O6 +{1508.} APh_RO2_O6 + APh_RO2_O6 = APhO5_APhO5 : 1e-13*1.0 ; +{1509.} APh_RO2_O6 + APh_RO2_O8 = APhO5_APhO7 : 1e-13*1.0 ; +{1510.} APh_RO2_O6 + APh_RO2_O10 = APhO5_APhO9 : 1e-13*1.0 ; +{1511.} APh_RO2_O6 + APh_RO2_O5 = APhO5_APhO4 : 1e-13*1.0 ; +{1512.} APh_RO2_O6 + APh_RO2_O7 = APhO5_APhO6 : 1e-13*1.0 ; +{1513.} APh_RO2_O6 + APh_RO2_O9 = APhO5_APhO8 : 1e-13*1.0 ; +{1514.} APh_RO2_O6 + NC101O2 = APhO5_NC101 : 1e-13*1.0 ; +{1515.} APh_RO2_O6 + APINAO2 = APhO5_APA : 1e-13*1.0 ; +{1516.} APh_RO2_O6 + APINBO2 = APhO5_APB : 1e-13*1.0 ; +{1517.} APh_RO2_O6 + C920O2 = APhO5_C920 : 1e-13*1.0 ; +{1518.} APh_RO2_O6 + NAPINAO2 = APhO5_APNA : 1e-13*1.0 ; +{1519.} APh_RO2_O6 + C89CO3 = APhO5_C89C : 1e-13*1.0 ; +{1520.} APh_RO2_O6 + C96CO3 = APhO5_C96C : 1e-13*1.0 ; +{1521.} APh_RO2_O6 + C922O2 = APhO5_C922 : 1e-13*1.0 ; +{1522.} APh_RO2_O6 + C98O2 = APhO5_C98 : 1e-13*1.0 ; +{1523.} APh_RO2_O6 + C109O2 = APhO5_C109 : 1e-13*1.0 ; +{1524.} APh_RO2_O6 + C921O2 = APhO5_C921 : 1e-13*1.0 ; +{1525.} APh_RO2_O6 + NC102O2 = APhO5_NC102 : 1e-13*1.0 ; +{1526.} APh_RO2_O6 + C97O2 = APhO5_C97 : 1e-13*1.0 ; +{1527.} APh_RO2_O6 + C107O2 = APhO5_C107 : 1e-13*1.0 ; +{1528.} APh_RO2_O6 + C85CO3 = APhO5_C85C : 1e-13*1.0 ; +{1529.} APh_RO2_O6 + C811CO3 = APhO5_C811C : 1e-13*1.0 ; +{1530.} APh_RO2_O6 + C108O2 = APhO5_C108 : 1e-13*1.0 ; +{1531.} APh_RO2_O6 + C96O2 = APhO5_C96 : 1e-13*1.0 ; +{1532.} APh_RO2_O6 + NAPINBO2 = APhO5_APNB : 1e-13*1.0 ; +{1533.} APh_RO2_O6 + C920CO3 = APhO5_C920 : 1e-13*1.0 ; +{1534.} APh_RO2_O6 + PINALO2 = APhO5_PIN : 1e-13*1.0 ; +{1535.} APh_RO2_O6 + C106O2 = APhO5_C106 : 1e-13*1.0 ; +{1536.} APh_RO2_O6 + APINCO2 = APhO5_APC : 1e-13*1.0 ; +## ROOR formation: APh_RO2_O8 +{1537.} APh_RO2_O8 + APh_RO2_O8 = APhO7_APhO7 : 1.82e-12*1.0 ; +{1538.} APh_RO2_O8 + APh_RO2_O10 = APhO7_APhO9 : 1.82e-12*1.0 ; +{1539.} APh_RO2_O8 + APh_RO2_O5 = APhO7_APhO4 : 1.82e-12*1.0 ; +{1540.} APh_RO2_O8 + APh_RO2_O7 = APhO7_APhO6 : 1.82e-12*1.0 ; +{1541.} APh_RO2_O8 + APh_RO2_O9 = APhO7_APhO8 : 1.82e-12*1.0 ; +{1542.} APh_RO2_O8 + NC101O2 = APhO7_NC101 : 1.82e-12*1.0 ; +{1543.} APh_RO2_O8 + APINAO2 = APhO7_APA : 1.82e-12*1.0 ; +{1544.} APh_RO2_O8 + APINBO2 = APhO7_APB : 1.82e-12*1.0 ; +{1545.} APh_RO2_O8 + C920O2 = APhO7_C920 : 1.82e-12*1.0 ; +{1546.} APh_RO2_O8 + NAPINAO2 = APhO7_APNA : 1.82e-12*1.0 ; +{1547.} APh_RO2_O8 + C89CO3 = APhO7_C89C : 1.82e-12*1.0 ; +{1548.} APh_RO2_O8 + C96CO3 = APhO7_C96C : 1.82e-12*1.0 ; +{1549.} APh_RO2_O8 + C922O2 = APhO7_C922 : 1.82e-12*1.0 ; +{1550.} APh_RO2_O8 + C98O2 = APhO7_C98 : 1.82e-12*1.0 ; +{1551.} APh_RO2_O8 + C109O2 = APhO7_C109 : 1.82e-12*1.0 ; +{1552.} APh_RO2_O8 + C921O2 = APhO7_C921 : 1.82e-12*1.0 ; +{1553.} APh_RO2_O8 + NC102O2 = APhO7_NC102 : 1.82e-12*1.0 ; +{1554.} APh_RO2_O8 + C97O2 = APhO7_C97 : 1.82e-12*1.0 ; +{1555.} APh_RO2_O8 + C107O2 = APhO7_C107 : 1.82e-12*1.0 ; +{1556.} APh_RO2_O8 + C85CO3 = APhO7_C85C : 1.82e-12*1.0 ; +{1557.} APh_RO2_O8 + C811CO3 = APhO7_C811C : 1.82e-12*1.0 ; +{1558.} APh_RO2_O8 + C108O2 = APhO7_C108 : 1.82e-12*1.0 ; +{1559.} APh_RO2_O8 + C96O2 = APhO7_C96 : 1.82e-12*1.0 ; +{1560.} APh_RO2_O8 + NAPINBO2 = APhO7_APNB : 1.82e-12*1.0 ; +{1561.} APh_RO2_O8 + C920CO3 = APhO7_C920 : 1.82e-12*1.0 ; +{1562.} APh_RO2_O8 + PINALO2 = APhO7_PIN : 1.82e-12*1.0 ; +{1563.} APh_RO2_O8 + C106O2 = APhO7_C106 : 1.82e-12*1.0 ; +{1564.} APh_RO2_O8 + APINCO2 = APhO7_APC : 1.82e-12*1.0 ; +## ROOR formation: APh_RO2_O10 +{1565.} APh_RO2_O10 + APh_RO2_O10 = APhO9_APhO9 : 3.72e-12*1.0 ; +{1566.} APh_RO2_O10 + APh_RO2_O5 = APhO9_APhO4 : 3.72e-12*1.0 ; +{1567.} APh_RO2_O10 + APh_RO2_O7 = APhO9_APhO6 : 3.72e-12*1.0 ; +{1568.} APh_RO2_O10 + APh_RO2_O9 = APhO9_APhO8 : 3.72e-12*1.0 ; +{1569.} APh_RO2_O10 + NC101O2 = APhO9_NC101 : 3.72e-12*1.0 ; +{1570.} APh_RO2_O10 + APINAO2 = APhO9_APA : 3.72e-12*1.0 ; +{1571.} APh_RO2_O10 + APINBO2 = APhO9_APB : 3.72e-12*1.0 ; +{1572.} APh_RO2_O10 + C920O2 = APhO9_C920 : 3.72e-12*1.0 ; +{1573.} APh_RO2_O10 + NAPINAO2 = APhO9_APNA : 3.72e-12*1.0 ; +{1574.} APh_RO2_O10 + C89CO3 = APhO9_C89C : 3.72e-12*1.0 ; +{1575.} APh_RO2_O10 + C96CO3 = APhO9_C96C : 3.72e-12*1.0 ; +{1576.} APh_RO2_O10 + C922O2 = APhO9_C922 : 3.72e-12*1.0 ; +{1577.} APh_RO2_O10 + C98O2 = APhO9_C98 : 3.72e-12*1.0 ; +{1578.} APh_RO2_O10 + C109O2 = APhO9_C109 : 3.72e-12*1.0 ; +{1579.} APh_RO2_O10 + C921O2 = APhO9_C921 : 3.72e-12*1.0 ; +{1580.} APh_RO2_O10 + NC102O2 = APhO9_NC102 : 3.72e-12*1.0 ; +{1581.} APh_RO2_O10 + C97O2 = APhO9_C97 : 3.72e-12*1.0 ; +{1582.} APh_RO2_O10 + C107O2 = APhO9_C107 : 3.72e-12*1.0 ; +{1583.} APh_RO2_O10 + C85CO3 = APhO9_C85C : 3.72e-12*1.0 ; +{1584.} APh_RO2_O10 + C811CO3 = APhO9_C811C : 3.72e-12*1.0 ; +{1585.} APh_RO2_O10 + C108O2 = APhO9_C108 : 3.72e-12*1.0 ; +{1586.} APh_RO2_O10 + C96O2 = APhO9_C96 : 3.72e-12*1.0 ; +{1587.} APh_RO2_O10 + NAPINBO2 = APhO9_APNB : 3.72e-12*1.0 ; +{1588.} APh_RO2_O10 + C920CO3 = APhO9_C920 : 3.72e-12*1.0 ; +{1589.} APh_RO2_O10 + PINALO2 = APhO9_PIN : 3.72e-12*1.0 ; +{1590.} APh_RO2_O10 + C106O2 = APhO9_C106 : 3.72e-12*1.0 ; +{1591.} APh_RO2_O10 + APINCO2 = APhO9_APC : 3.72e-12*1.0 ; +## ROOR formation: APh_RO2_O5 +{1592.} APh_RO2_O5 + APh_RO2_O5 = APhO4_APhO4 : 1e-13*1.0 ; +{1593.} APh_RO2_O5 + APh_RO2_O7 = APhO4_APhO6 : 1e-13*1.0 ; +{1594.} APh_RO2_O5 + APh_RO2_O9 = APhO4_APhO8 : 1e-13*1.0 ; +{1595.} APh_RO2_O5 + NC101O2 = APhO4_NC101 : 1e-13*1.0 ; +{1596.} APh_RO2_O5 + APINAO2 = APhO4_APA : 1e-13*1.0 ; +{1597.} APh_RO2_O5 + APINBO2 = APhO4_APB : 1e-13*1.0 ; +{1598.} APh_RO2_O5 + C920O2 = APhO4_C920 : 1e-13*1.0 ; +{1599.} APh_RO2_O5 + NAPINAO2 = APhO4_APNA : 1e-13*1.0 ; +{1600.} APh_RO2_O5 + C89CO3 = APhO4_C89C : 1e-13*1.0 ; +{1601.} APh_RO2_O5 + C96CO3 = APhO4_C96C : 1e-13*1.0 ; +{1602.} APh_RO2_O5 + C922O2 = APhO4_C922 : 1e-13*1.0 ; +{1603.} APh_RO2_O5 + C98O2 = APhO4_C98 : 1e-13*1.0 ; +{1604.} APh_RO2_O5 + C109O2 = APhO4_C109 : 1e-13*1.0 ; +{1605.} APh_RO2_O5 + C921O2 = APhO4_C921 : 1e-13*1.0 ; +{1606.} APh_RO2_O5 + NC102O2 = APhO4_NC102 : 1e-13*1.0 ; +{1607.} APh_RO2_O5 + C97O2 = APhO4_C97 : 1e-13*1.0 ; +{1608.} APh_RO2_O5 + C107O2 = APhO4_C107 : 1e-13*1.0 ; +{1609.} APh_RO2_O5 + C85CO3 = APhO4_C85C : 1e-13*1.0 ; +{1610.} APh_RO2_O5 + C811CO3 = APhO4_C811C : 1e-13*1.0 ; +{1611.} APh_RO2_O5 + C108O2 = APhO4_C108 : 1e-13*1.0 ; +{1612.} APh_RO2_O5 + C96O2 = APhO4_C96 : 1e-13*1.0 ; +{1613.} APh_RO2_O5 + NAPINBO2 = APhO4_APNB : 1e-13*1.0 ; +{1614.} APh_RO2_O5 + C920CO3 = APhO4_C920 : 1e-13*1.0 ; +{1615.} APh_RO2_O5 + PINALO2 = APhO4_PIN : 1e-13*1.0 ; +{1616.} APh_RO2_O5 + C106O2 = APhO4_C106 : 1e-13*1.0 ; +{1617.} APh_RO2_O5 + APINCO2 = APhO4_APC : 1e-13*1.0 ; +## ROOR formation: APh_RO2_O7 +{1618.} APh_RO2_O7 + APh_RO2_O7 = APhO6_APhO6 : 8.67e-13*1.0 ; +{1619.} APh_RO2_O7 + APh_RO2_O9 = APhO6_APhO8 : 8.67e-13*1.0 ; +{1620.} APh_RO2_O7 + NC101O2 = APhO6_NC101 : 8.67e-13*1.0 ; +{1621.} APh_RO2_O7 + APINAO2 = APhO6_APA : 8.67e-13*1.0 ; +{1622.} APh_RO2_O7 + APINBO2 = APhO6_APB : 8.67e-13*1.0 ; +{1623.} APh_RO2_O7 + C920O2 = APhO6_C920 : 8.67e-13*1.0 ; +{1624.} APh_RO2_O7 + NAPINAO2 = APhO6_APNA : 8.67e-13*1.0 ; +{1625.} APh_RO2_O7 + C89CO3 = APhO6_C89C : 8.67e-13*1.0 ; +{1626.} APh_RO2_O7 + C96CO3 = APhO6_C96C : 8.67e-13*1.0 ; +{1627.} APh_RO2_O7 + C922O2 = APhO6_C922 : 8.67e-13*1.0 ; +{1628.} APh_RO2_O7 + C98O2 = APhO6_C98 : 8.67e-13*1.0 ; +{1629.} APh_RO2_O7 + C109O2 = APhO6_C109 : 8.67e-13*1.0 ; +{1630.} APh_RO2_O7 + C921O2 = APhO6_C921 : 8.67e-13*1.0 ; +{1631.} APh_RO2_O7 + NC102O2 = APhO6_NC102 : 8.67e-13*1.0 ; +{1632.} APh_RO2_O7 + C97O2 = APhO6_C97 : 8.67e-13*1.0 ; +{1633.} APh_RO2_O7 + C107O2 = APhO6_C107 : 8.67e-13*1.0 ; +{1634.} APh_RO2_O7 + C85CO3 = APhO6_C85C : 8.67e-13*1.0 ; +{1635.} APh_RO2_O7 + C811CO3 = APhO6_C811C : 8.67e-13*1.0 ; +{1636.} APh_RO2_O7 + C108O2 = APhO6_C108 : 8.67e-13*1.0 ; +{1637.} APh_RO2_O7 + C96O2 = APhO6_C96 : 8.67e-13*1.0 ; +{1638.} APh_RO2_O7 + NAPINBO2 = APhO6_APNB : 8.67e-13*1.0 ; +{1639.} APh_RO2_O7 + C920CO3 = APhO6_C920 : 8.67e-13*1.0 ; +{1640.} APh_RO2_O7 + PINALO2 = APhO6_PIN : 8.67e-13*1.0 ; +{1641.} APh_RO2_O7 + C106O2 = APhO6_C106 : 8.67e-13*1.0 ; +{1642.} APh_RO2_O7 + APINCO2 = APhO6_APC : 8.67e-13*1.0 ; +## ROOR formation: APh_RO2_O9 +{1643.} APh_RO2_O9 + APh_RO2_O9 = APhO8_APhO8 : 2.77e-12*1.0 ; +{1644.} APh_RO2_O9 + NC101O2 = APhO8_NC101 : 2.77e-12*1.0 ; +{1645.} APh_RO2_O9 + APINAO2 = APhO8_APA : 2.77e-12*1.0 ; +{1646.} APh_RO2_O9 + APINBO2 = APhO8_APB : 2.77e-12*1.0 ; +{1647.} APh_RO2_O9 + C920O2 = APhO8_C920 : 2.77e-12*1.0 ; +{1648.} APh_RO2_O9 + NAPINAO2 = APhO8_APNA : 2.77e-12*1.0 ; +{1649.} APh_RO2_O9 + C89CO3 = APhO8_C89C : 2.77e-12*1.0 ; +{1650.} APh_RO2_O9 + C96CO3 = APhO8_C96C : 2.77e-12*1.0 ; +{1651.} APh_RO2_O9 + C922O2 = APhO8_C922 : 2.77e-12*1.0 ; +{1652.} APh_RO2_O9 + C98O2 = APhO8_C98 : 2.77e-12*1.0 ; +{1653.} APh_RO2_O9 + C109O2 = APhO8_C109 : 2.77e-12*1.0 ; +{1654.} APh_RO2_O9 + C921O2 = APhO8_C921 : 2.77e-12*1.0 ; +{1655.} APh_RO2_O9 + NC102O2 = APhO8_NC102 : 2.77e-12*1.0 ; +{1656.} APh_RO2_O9 + C97O2 = APhO8_C97 : 2.77e-12*1.0 ; +{1657.} APh_RO2_O9 + C107O2 = APhO8_C107 : 2.77e-12*1.0 ; +{1658.} APh_RO2_O9 + C85CO3 = APhO8_C85C : 2.77e-12*1.0 ; +{1659.} APh_RO2_O9 + C811CO3 = APhO8_C811C : 2.77e-12*1.0 ; +{1660.} APh_RO2_O9 + C108O2 = APhO8_C108 : 2.77e-12*1.0 ; +{1661.} APh_RO2_O9 + C96O2 = APhO8_C96 : 2.77e-12*1.0 ; +{1662.} APh_RO2_O9 + NAPINBO2 = APhO8_APNB : 2.77e-12*1.0 ; +{1663.} APh_RO2_O9 + C920CO3 = APhO8_C920 : 2.77e-12*1.0 ; +{1664.} APh_RO2_O9 + PINALO2 = APhO8_PIN : 2.77e-12*1.0 ; +{1665.} APh_RO2_O9 + C106O2 = APhO8_C106 : 2.77e-12*1.0 ; +{1666.} APh_RO2_O9 + APINCO2 = APhO8_APC : 2.77e-12*1.0 ; +## ROOR formation: NC101O2 +{1667.} NC101O2 + NC101O2 = NC101_NC101 : 8.67e-13*1.0 ; +{1668.} NC101O2 + APINAO2 = NC101_APA : 8.67e-13*1.0 ; +{1669.} NC101O2 + APINBO2 = NC101_APB : 8.67e-13*1.0 ; +{1670.} NC101O2 + C920O2 = NC101_C920 : 8.67e-13*1.0 ; +{1671.} NC101O2 + NAPINAO2 = NC101_APNA : 8.67e-13*1.0 ; +{1672.} NC101O2 + C89CO3 = NC101_C89C : 8.67e-13*1.0 ; +{1673.} NC101O2 + C96CO3 = NC101_C96C : 8.67e-13*1.0 ; +{1674.} NC101O2 + C922O2 = NC101_C922 : 8.67e-13*1.0 ; +{1675.} NC101O2 + C98O2 = NC101_C98 : 8.67e-13*1.0 ; +{1676.} NC101O2 + C109O2 = NC101_C109 : 8.67e-13*1.0 ; +{1677.} NC101O2 + C921O2 = NC101_C921 : 8.67e-13*1.0 ; +{1678.} NC101O2 + NC102O2 = NC101_NC102 : 8.67e-13*1.0 ; +{1679.} NC101O2 + C97O2 = NC101_C97 : 8.67e-13*1.0 ; +{1680.} NC101O2 + C107O2 = NC101_C107 : 8.67e-13*1.0 ; +{1681.} NC101O2 + C85CO3 = NC101_C85C : 8.67e-13*1.0 ; +{1682.} NC101O2 + C811CO3 = NC101_C811C : 8.67e-13*1.0 ; +{1683.} NC101O2 + C108O2 = NC101_C108 : 8.67e-13*1.0 ; +{1684.} NC101O2 + C96O2 = NC101_C96 : 8.67e-13*1.0 ; +{1685.} NC101O2 + NAPINBO2 = NC101_APNB : 8.67e-13*1.0 ; +{1686.} NC101O2 + C920CO3 = NC101_C920 : 8.67e-13*1.0 ; +{1687.} NC101O2 + PINALO2 = NC101_PIN : 8.67e-13*1.0 ; +{1688.} NC101O2 + C106O2 = NC101_C106 : 8.67e-13*1.0 ; +{1689.} NC101O2 + APINCO2 = NC101_APC : 8.67e-13*1.0 ; +## ROOR formation: APINAO2 +{1690.} APINAO2 + APINAO2 = APA_APA : 1e-13*1.0 ; +{1691.} APINAO2 + APINBO2 = APA_APB : 1e-13*1.0 ; +{1692.} APINAO2 + C920O2 = APA_C920 : 1e-13*1.0 ; +{1693.} APINAO2 + NAPINAO2 = APA_APNA : 1e-13*1.0 ; +{1694.} APINAO2 + C89CO3 = APA_C89C : 1e-13*1.0 ; +{1695.} APINAO2 + C96CO3 = APA_C96C : 1e-13*1.0 ; +{1696.} APINAO2 + C922O2 = APA_C922 : 1e-13*1.0 ; +{1697.} APINAO2 + C98O2 = APA_C98 : 1e-13*1.0 ; +{1698.} APINAO2 + C109O2 = APA_C109 : 1e-13*1.0 ; +{1699.} APINAO2 + C921O2 = APA_C921 : 1e-13*1.0 ; +{1700.} APINAO2 + NC102O2 = APA_NC102 : 1e-13*1.0 ; +{1701.} APINAO2 + C97O2 = APA_C97 : 1e-13*1.0 ; +{1702.} APINAO2 + C107O2 = APA_C107 : 1e-13*1.0 ; +{1703.} APINAO2 + C85CO3 = APA_C85C : 1e-13*1.0 ; +{1704.} APINAO2 + C811CO3 = APA_C811C : 1e-13*1.0 ; +{1705.} APINAO2 + C108O2 = APA_C108 : 1e-13*1.0 ; +{1706.} APINAO2 + C96O2 = APA_C96 : 1e-13*1.0 ; +{1707.} APINAO2 + NAPINBO2 = APA_APNB : 1e-13*1.0 ; +{1708.} APINAO2 + C920CO3 = APA_C920 : 1e-13*1.0 ; +{1709.} APINAO2 + PINALO2 = APA_PIN : 1e-13*1.0 ; +{1710.} APINAO2 + C106O2 = APA_C106 : 1e-13*1.0 ; +{1711.} APINAO2 + APINCO2 = APA_APC : 1e-13*1.0 ; +## ROOR formation: APINBO2 +{1712.} APINBO2 + APINBO2 = APB_APB : 1e-13*1.0 ; +{1713.} APINBO2 + C920O2 = APB_C920 : 1e-13*1.0 ; +{1714.} APINBO2 + NAPINAO2 = APB_APNA : 1e-13*1.0 ; +{1715.} APINBO2 + C89CO3 = APB_C89C : 1e-13*1.0 ; +{1716.} APINBO2 + C96CO3 = APB_C96C : 1e-13*1.0 ; +{1717.} APINBO2 + C922O2 = APB_C922 : 1e-13*1.0 ; +{1718.} APINBO2 + C98O2 = APB_C98 : 1e-13*1.0 ; +{1719.} APINBO2 + C109O2 = APB_C109 : 1e-13*1.0 ; +{1720.} APINBO2 + C921O2 = APB_C921 : 1e-13*1.0 ; +{1721.} APINBO2 + NC102O2 = APB_NC102 : 1e-13*1.0 ; +{1722.} APINBO2 + C97O2 = APB_C97 : 1e-13*1.0 ; +{1723.} APINBO2 + C107O2 = APB_C107 : 1e-13*1.0 ; +{1724.} APINBO2 + C85CO3 = APB_C85C : 1e-13*1.0 ; +{1725.} APINBO2 + C811CO3 = APB_C811C : 1e-13*1.0 ; +{1726.} APINBO2 + C108O2 = APB_C108 : 1e-13*1.0 ; +{1727.} APINBO2 + C96O2 = APB_C96 : 1e-13*1.0 ; +{1728.} APINBO2 + NAPINBO2 = APB_APNB : 1e-13*1.0 ; +{1729.} APINBO2 + C920CO3 = APB_C920 : 1e-13*1.0 ; +{1730.} APINBO2 + PINALO2 = APB_PIN : 1e-13*1.0 ; +{1731.} APINBO2 + C106O2 = APB_C106 : 1e-13*1.0 ; +{1732.} APINBO2 + APINCO2 = APB_APC : 1e-13*1.0 ; +## ROOR formation: C920O2 +{1733.} C920O2 + C920O2 = C920_C920 : 1e-13*1.0 ; +{1734.} C920O2 + NAPINAO2 = C920_APNA : 1e-13*1.0 ; +{1735.} C920O2 + C89CO3 = C920_C89C : 1e-13*1.0 ; +{1736.} C920O2 + C96CO3 = C920_C96C : 1e-13*1.0 ; +{1737.} C920O2 + C922O2 = C920_C922 : 1e-13*1.0 ; +{1738.} C920O2 + C98O2 = C920_C98 : 1e-13*1.0 ; +{1739.} C920O2 + C109O2 = C920_C109 : 1e-13*1.0 ; +{1740.} C920O2 + C921O2 = C920_C921 : 1e-13*1.0 ; +{1741.} C920O2 + NC102O2 = C920_NC102 : 1e-13*1.0 ; +{1742.} C920O2 + C97O2 = C920_C97 : 1e-13*1.0 ; +{1743.} C920O2 + C107O2 = C920_C107 : 1e-13*1.0 ; +{1744.} C920O2 + C85CO3 = C920_C85C : 1e-13*1.0 ; +{1745.} C920O2 + C811CO3 = C920_C811C : 1e-13*1.0 ; +{1746.} C920O2 + C108O2 = C920_C108 : 1e-13*1.0 ; +{1747.} C920O2 + C96O2 = C920_C96 : 1e-13*1.0 ; +{1748.} C920O2 + NAPINBO2 = C920_APNB : 1e-13*1.0 ; +{1749.} C920O2 + C920CO3 = C920_C920 : 1e-13*1.0 ; +{1750.} C920O2 + PINALO2 = C920_PIN : 1e-13*1.0 ; +{1751.} C920O2 + C106O2 = C920_C106 : 1e-13*1.0 ; +{1752.} C920O2 + APINCO2 = C920_APC : 1e-13*1.0 ; +## ROOR formation: NAPINAO2 +{1753.} NAPINAO2 + NAPINAO2 = APNA_APNA : 1e-13*1.0 ; +{1754.} NAPINAO2 + C89CO3 = APNA_C89C : 1e-13*1.0 ; +{1755.} NAPINAO2 + C96CO3 = APNA_C96C : 1e-13*1.0 ; +{1756.} NAPINAO2 + C922O2 = APNA_C922 : 1e-13*1.0 ; +{1757.} NAPINAO2 + C98O2 = APNA_C98 : 1e-13*1.0 ; +{1758.} NAPINAO2 + C109O2 = APNA_C109 : 1e-13*1.0 ; +{1759.} NAPINAO2 + C921O2 = APNA_C921 : 1e-13*1.0 ; +{1760.} NAPINAO2 + NC102O2 = APNA_NC102 : 1e-13*1.0 ; +{1761.} NAPINAO2 + C97O2 = APNA_C97 : 1e-13*1.0 ; +{1762.} NAPINAO2 + C107O2 = APNA_C107 : 1e-13*1.0 ; +{1763.} NAPINAO2 + C85CO3 = APNA_C85C : 1e-13*1.0 ; +{1764.} NAPINAO2 + C811CO3 = APNA_C811C : 1e-13*1.0 ; +{1765.} NAPINAO2 + C108O2 = APNA_C108 : 1e-13*1.0 ; +{1766.} NAPINAO2 + C96O2 = APNA_C96 : 1e-13*1.0 ; +{1767.} NAPINAO2 + NAPINBO2 = APNA_APNB : 1e-13*1.0 ; +{1768.} NAPINAO2 + C920CO3 = APNA_C920 : 1e-13*1.0 ; +{1769.} NAPINAO2 + PINALO2 = APNA_PIN : 1e-13*1.0 ; +{1770.} NAPINAO2 + C106O2 = APNA_C106 : 1e-13*1.0 ; +{1771.} NAPINAO2 + APINCO2 = APNA_APC : 1e-13*1.0 ; +## ROOR formation: C89CO3 +{1772.} C89CO3 + C89CO3 = C89C_C89C : 1e-13*1.0 ; +{1773.} C89CO3 + C96CO3 = C89C_C96C : 1e-13*1.0 ; +{1774.} C89CO3 + C922O2 = C89C_C922 : 1e-13*1.0 ; +{1775.} C89CO3 + C98O2 = C89C_C98 : 1e-13*1.0 ; +{1776.} C89CO3 + C109O2 = C89C_C109 : 1e-13*1.0 ; +{1777.} C89CO3 + C921O2 = C89C_C921 : 1e-13*1.0 ; +{1778.} C89CO3 + NC102O2 = C89C_NC102 : 1e-13*1.0 ; +{1779.} C89CO3 + C97O2 = C89C_C97 : 1e-13*1.0 ; +{1780.} C89CO3 + C107O2 = C89C_C107 : 1e-13*1.0 ; +{1781.} C89CO3 + C85CO3 = C89C_C85C : 1e-13*1.0 ; +{1782.} C89CO3 + C811CO3 = C89C_C811C : 1e-13*1.0 ; +{1783.} C89CO3 + C108O2 = C89C_C108 : 1e-13*1.0 ; +{1784.} C89CO3 + C96O2 = C89C_C96 : 1e-13*1.0 ; +{1785.} C89CO3 + NAPINBO2 = C89C_APNB : 1e-13*1.0 ; +{1786.} C89CO3 + C920CO3 = C89C_C920 : 1e-13*1.0 ; +{1787.} C89CO3 + PINALO2 = C89C_PIN : 1e-13*1.0 ; +{1788.} C89CO3 + C106O2 = C89C_C106 : 1e-13*1.0 ; +{1789.} C89CO3 + APINCO2 = C89C_APC : 1e-13*1.0 ; +## ROOR formation: C96CO3 +{1790.} C96CO3 + C96CO3 = C96C_C96C : 1e-13*1.0 ; +{1791.} C96CO3 + C922O2 = C96C_C922 : 1e-13*1.0 ; +{1792.} C96CO3 + C98O2 = C96C_C98 : 1e-13*1.0 ; +{1793.} C96CO3 + C109O2 = C96C_C109 : 1e-13*1.0 ; +{1794.} C96CO3 + C921O2 = C96C_C921 : 1e-13*1.0 ; +{1795.} C96CO3 + NC102O2 = C96C_NC102 : 1e-13*1.0 ; +{1796.} C96CO3 + C97O2 = C96C_C97 : 1e-13*1.0 ; +{1797.} C96CO3 + C107O2 = C96C_C107 : 1e-13*1.0 ; +{1798.} C96CO3 + C85CO3 = C96C_C85C : 1e-13*1.0 ; +{1799.} C96CO3 + C811CO3 = C96C_C811C : 1e-13*1.0 ; +{1800.} C96CO3 + C108O2 = C96C_C108 : 1e-13*1.0 ; +{1801.} C96CO3 + C96O2 = C96C_C96 : 1e-13*1.0 ; +{1802.} C96CO3 + NAPINBO2 = C96C_APNB : 1e-13*1.0 ; +{1803.} C96CO3 + C920CO3 = C96C_C920 : 1e-13*1.0 ; +{1804.} C96CO3 + PINALO2 = C96C_PIN : 1e-13*1.0 ; +{1805.} C96CO3 + C106O2 = C96C_C106 : 1e-13*1.0 ; +{1806.} C96CO3 + APINCO2 = C96C_APC : 1e-13*1.0 ; +## ROOR formation: C922O2 +{1807.} C922O2 + C922O2 = C922_C922 : 1e-13*1.0 ; +{1808.} C922O2 + C98O2 = C922_C98 : 1e-13*1.0 ; +{1809.} C922O2 + C109O2 = C922_C109 : 1e-13*1.0 ; +{1810.} C922O2 + C921O2 = C922_C921 : 1e-13*1.0 ; +{1811.} C922O2 + NC102O2 = C922_NC102 : 1e-13*1.0 ; +{1812.} C922O2 + C97O2 = C922_C97 : 1e-13*1.0 ; +{1813.} C922O2 + C107O2 = C922_C107 : 1e-13*1.0 ; +{1814.} C922O2 + C85CO3 = C922_C85C : 1e-13*1.0 ; +{1815.} C922O2 + C811CO3 = C922_C811C : 1e-13*1.0 ; +{1816.} C922O2 + C108O2 = C922_C108 : 1e-13*1.0 ; +{1817.} C922O2 + C96O2 = C922_C96 : 1e-13*1.0 ; +{1818.} C922O2 + NAPINBO2 = C922_APNB : 1e-13*1.0 ; +{1819.} C922O2 + C920CO3 = C922_C920 : 1e-13*1.0 ; +{1820.} C922O2 + PINALO2 = C922_PIN : 1e-13*1.0 ; +{1821.} C922O2 + C106O2 = C922_C106 : 1e-13*1.0 ; +{1822.} C922O2 + APINCO2 = C922_APC : 1e-13*1.0 ; +## ROOR formation: C98O2 +{1823.} C98O2 + C98O2 = C98_C98 : 1e-13*1.0 ; +{1824.} C98O2 + C109O2 = C98_C109 : 1e-13*1.0 ; +{1825.} C98O2 + C921O2 = C98_C921 : 1e-13*1.0 ; +{1826.} C98O2 + NC102O2 = C98_NC102 : 1e-13*1.0 ; +{1827.} C98O2 + C97O2 = C98_C97 : 1e-13*1.0 ; +{1828.} C98O2 + C107O2 = C98_C107 : 1e-13*1.0 ; +{1829.} C98O2 + C85CO3 = C98_C85C : 1e-13*1.0 ; +{1830.} C98O2 + C811CO3 = C98_C811C : 1e-13*1.0 ; +{1831.} C98O2 + C108O2 = C98_C108 : 1e-13*1.0 ; +{1832.} C98O2 + C96O2 = C98_C96 : 1e-13*1.0 ; +{1833.} C98O2 + NAPINBO2 = C98_APNB : 1e-13*1.0 ; +{1834.} C98O2 + C920CO3 = C98_C920 : 1e-13*1.0 ; +{1835.} C98O2 + PINALO2 = C98_PIN : 1e-13*1.0 ; +{1836.} C98O2 + C106O2 = C98_C106 : 1e-13*1.0 ; +{1837.} C98O2 + APINCO2 = C98_APC : 1e-13*1.0 ; +## ROOR formation: C109O2 +{1838.} C109O2 + C109O2 = C109_C109 : 1e-13*1.0 ; +{1839.} C109O2 + C921O2 = C109_C921 : 1e-13*1.0 ; +{1840.} C109O2 + NC102O2 = C109_NC102 : 1e-13*1.0 ; +{1841.} C109O2 + C97O2 = C109_C97 : 1e-13*1.0 ; +{1842.} C109O2 + C107O2 = C109_C107 : 1e-13*1.0 ; +{1843.} C109O2 + C85CO3 = C109_C85C : 1e-13*1.0 ; +{1844.} C109O2 + C811CO3 = C109_C811C : 1e-13*1.0 ; +{1845.} C109O2 + C108O2 = C109_C108 : 1e-13*1.0 ; +{1846.} C109O2 + C96O2 = C109_C96 : 1e-13*1.0 ; +{1847.} C109O2 + NAPINBO2 = C109_APNB : 1e-13*1.0 ; +{1848.} C109O2 + C920CO3 = C109_C920 : 1e-13*1.0 ; +{1849.} C109O2 + PINALO2 = C109_PIN : 1e-13*1.0 ; +{1850.} C109O2 + C106O2 = C109_C106 : 1e-13*1.0 ; +{1851.} C109O2 + APINCO2 = C109_APC : 1e-13*1.0 ; +## ROOR formation: C921O2 +{1852.} C921O2 + C921O2 = C921_C921 : 1e-13*1.0 ; +{1853.} C921O2 + NC102O2 = C921_NC102 : 1e-13*1.0 ; +{1854.} C921O2 + C97O2 = C921_C97 : 1e-13*1.0 ; +{1855.} C921O2 + C107O2 = C921_C107 : 1e-13*1.0 ; +{1856.} C921O2 + C85CO3 = C921_C85C : 1e-13*1.0 ; +{1857.} C921O2 + C811CO3 = C921_C811C : 1e-13*1.0 ; +{1858.} C921O2 + C108O2 = C921_C108 : 1e-13*1.0 ; +{1859.} C921O2 + C96O2 = C921_C96 : 1e-13*1.0 ; +{1860.} C921O2 + NAPINBO2 = C921_APNB : 1e-13*1.0 ; +{1861.} C921O2 + C920CO3 = C921_C920 : 1e-13*1.0 ; +{1862.} C921O2 + PINALO2 = C921_PIN : 1e-13*1.0 ; +{1863.} C921O2 + C106O2 = C921_C106 : 1e-13*1.0 ; +{1864.} C921O2 + APINCO2 = C921_APC : 1e-13*1.0 ; +## ROOR formation: NC102O2 +{1865.} NC102O2 + NC102O2 = NC102_NC102 : 1.82e-12*1.0 ; +{1866.} NC102O2 + C97O2 = NC102_C97 : 1.82e-12*1.0 ; +{1867.} NC102O2 + C107O2 = NC102_C107 : 1.82e-12*1.0 ; +{1868.} NC102O2 + C85CO3 = NC102_C85C : 1.82e-12*1.0 ; +{1869.} NC102O2 + C811CO3 = NC102_C811C : 1.82e-12*1.0 ; +{1870.} NC102O2 + C108O2 = NC102_C108 : 1.82e-12*1.0 ; +{1871.} NC102O2 + C96O2 = NC102_C96 : 1.82e-12*1.0 ; +{1872.} NC102O2 + NAPINBO2 = NC102_APNB : 1.82e-12*1.0 ; +{1873.} NC102O2 + C920CO3 = NC102_C920 : 1.82e-12*1.0 ; +{1874.} NC102O2 + PINALO2 = NC102_PIN : 1.82e-12*1.0 ; +{1875.} NC102O2 + C106O2 = NC102_C106 : 1.82e-12*1.0 ; +{1876.} NC102O2 + APINCO2 = NC102_APC : 1.82e-12*1.0 ; +## ROOR formation: C97O2 +{1877.} C97O2 + C97O2 = C97_C97 : 1e-13*1.0 ; +{1878.} C97O2 + C107O2 = C97_C107 : 1e-13*1.0 ; +{1879.} C97O2 + C85CO3 = C97_C85C : 1e-13*1.0 ; +{1880.} C97O2 + C811CO3 = C97_C811C : 1e-13*1.0 ; +{1881.} C97O2 + C108O2 = C97_C108 : 1e-13*1.0 ; +{1882.} C97O2 + C96O2 = C97_C96 : 1e-13*1.0 ; +{1883.} C97O2 + NAPINBO2 = C97_APNB : 1e-13*1.0 ; +{1884.} C97O2 + C920CO3 = C97_C920 : 1e-13*1.0 ; +{1885.} C97O2 + PINALO2 = C97_PIN : 1e-13*1.0 ; +{1886.} C97O2 + C106O2 = C97_C106 : 1e-13*1.0 ; +{1887.} C97O2 + APINCO2 = C97_APC : 1e-13*1.0 ; +## ROOR formation: C107O2 +{1888.} C107O2 + C107O2 = C107_C107 : 1e-13*1.0 ; +{1889.} C107O2 + C85CO3 = C107_C85C : 1e-13*1.0 ; +{1890.} C107O2 + C811CO3 = C107_C811C : 1e-13*1.0 ; +{1891.} C107O2 + C108O2 = C107_C108 : 1e-13*1.0 ; +{1892.} C107O2 + C96O2 = C107_C96 : 1e-13*1.0 ; +{1893.} C107O2 + NAPINBO2 = C107_APNB : 1e-13*1.0 ; +{1894.} C107O2 + C920CO3 = C107_C920 : 1e-13*1.0 ; +{1895.} C107O2 + PINALO2 = C107_PIN : 1e-13*1.0 ; +{1896.} C107O2 + C106O2 = C107_C106 : 1e-13*1.0 ; +{1897.} C107O2 + APINCO2 = C107_APC : 1e-13*1.0 ; +## ROOR formation: C85CO3 +{1898.} C85CO3 + C85CO3 = C85C_C85C : 1e-13*1.0 ; +{1899.} C85CO3 + C811CO3 = C85C_C811C : 1e-13*1.0 ; +{1900.} C85CO3 + C108O2 = C85C_C108 : 1e-13*1.0 ; +{1901.} C85CO3 + C96O2 = C85C_C96 : 1e-13*1.0 ; +{1902.} C85CO3 + NAPINBO2 = C85C_APNB : 1e-13*1.0 ; +{1903.} C85CO3 + C920CO3 = C85C_C920 : 1e-13*1.0 ; +{1904.} C85CO3 + PINALO2 = C85C_PIN : 1e-13*1.0 ; +{1905.} C85CO3 + C106O2 = C85C_C106 : 1e-13*1.0 ; +{1906.} C85CO3 + APINCO2 = C85C_APC : 1e-13*1.0 ; +## ROOR formation: C811CO3 +{1907.} C811CO3 + C811CO3 = C811C_C811C : 1e-13*1.0 ; +{1908.} C811CO3 + C108O2 = C811C_C108 : 1e-13*1.0 ; +{1909.} C811CO3 + C96O2 = C811C_C96 : 1e-13*1.0 ; +{1910.} C811CO3 + NAPINBO2 = C811C_APNB : 1e-13*1.0 ; +{1911.} C811CO3 + C920CO3 = C811C_C920 : 1e-13*1.0 ; +{1912.} C811CO3 + PINALO2 = C811C_PIN : 1e-13*1.0 ; +{1913.} C811CO3 + C106O2 = C811C_C106 : 1e-13*1.0 ; +{1914.} C811CO3 + APINCO2 = C811C_APC : 1e-13*1.0 ; +## ROOR formation: C108O2 +{1915.} C108O2 + C108O2 = C108_C108 : 1e-13*1.0 ; +{1916.} C108O2 + C96O2 = C108_C96 : 1e-13*1.0 ; +{1917.} C108O2 + NAPINBO2 = C108_APNB : 1e-13*1.0 ; +{1918.} C108O2 + C920CO3 = C108_C920 : 1e-13*1.0 ; +{1919.} C108O2 + PINALO2 = C108_PIN : 1e-13*1.0 ; +{1920.} C108O2 + C106O2 = C108_C106 : 1e-13*1.0 ; +{1921.} C108O2 + APINCO2 = C108_APC : 1e-13*1.0 ; +## ROOR formation: C96O2 +{1922.} C96O2 + C96O2 = C96_C96 : 1e-13*1.0 ; +{1923.} C96O2 + NAPINBO2 = C96_APNB : 1e-13*1.0 ; +{1924.} C96O2 + C920CO3 = C96_C920 : 1e-13*1.0 ; +{1925.} C96O2 + PINALO2 = C96_PIN : 1e-13*1.0 ; +{1926.} C96O2 + C106O2 = C96_C106 : 1e-13*1.0 ; +{1927.} C96O2 + APINCO2 = C96_APC : 1e-13*1.0 ; +## ROOR formation: NAPINBO2 +{1928.} NAPINBO2 + NAPINBO2 = APNB_APNB : 1e-13*1.0 ; +{1929.} NAPINBO2 + C920CO3 = APNB_C920 : 1e-13*1.0 ; +{1930.} NAPINBO2 + PINALO2 = APNB_PIN : 1e-13*1.0 ; +{1931.} NAPINBO2 + C106O2 = APNB_C106 : 1e-13*1.0 ; +{1932.} NAPINBO2 + APINCO2 = APNB_APC : 1e-13*1.0 ; +## ROOR formation: C920CO3 +{1933.} C920CO3 + C920CO3 = C920_C920 : 1e-13*1.0 ; +{1934.} C920CO3 + PINALO2 = C920_PIN : 1e-13*1.0 ; +{1935.} C920CO3 + C106O2 = C920_C106 : 1e-13*1.0 ; +{1936.} C920CO3 + APINCO2 = C920_APC : 1e-13*1.0 ; +## ROOR formation: PINALO2 +{1937.} PINALO2 + PINALO2 = PIN_PIN : 1e-13*1.0 ; +{1938.} PINALO2 + C106O2 = PIN_C106 : 1e-13*1.0 ; +{1939.} PINALO2 + APINCO2 = PIN_APC : 1e-13*1.0 ; +## ROOR formation: C106O2 +{1940.} C106O2 + C106O2 = C106_C106 : 1e-13*1.0 ; +{1941.} C106O2 + APINCO2 = C106_APC : 1e-13*1.0 ; +## ROOR formation: APINCO2 +{1942.} APINCO2 + APINCO2 = APC_APC : 1e-13*1.0 ; + diff --git a/PyCHAM/input/Ap_Pontus_manuscript/ex_model_var_01.txt b/PyCHAM/input/Ap_Pontus_manuscript/ex_model_var_01.txt new file mode 100644 index 00000000..8b200170 --- /dev/null +++ b/PyCHAM/input/Ap_Pontus_manuscript/ex_model_var_01.txt @@ -0,0 +1,31 @@ +res_file_name = Ap_Pontus_01 +total_model_time = 21600. +update_step = 60. +recording_time_step = 600. +size_structure = 0 +number_size_bins = 0 +#lower_part_size = 0. +#upper_part_size = 5.e0 +#space_mode = log +wall_on = 0 +#mass_trans_coeff = 1.e-4 +#eff_abs_wall_massC = 1.e-2 +temperature = 288. +tempt = 0. +p_init = 101300 +rh = 0.50 +rht = 0 +act_flux_path = JPAC_Actinic_Flux_Spectrum.csv +#ChamSA = 109.85 +#coag_on = 1 +#McMurry_flag = 1 +const_infl = O3, APINENE, H2O, NO +const_infl_t = 0. +Cinfl = 0.02; 0.02; 1.1694e4;0.01 +#pconct = 0.1 +#pconc = 10. +#pcont = 1 +#mean_rad = 5.e-2 +dil_fac = 1.e-3 +light_time = 0., 7.2e3 +light_status = 0, 1 diff --git a/PyCHAM/input/Ap_Pontus_manuscript/initiation.txt b/PyCHAM/input/Ap_Pontus_manuscript/initiation.txt new file mode 100644 index 00000000..4f5e14e3 --- /dev/null +++ b/PyCHAM/input/Ap_Pontus_manuscript/initiation.txt @@ -0,0 +1,3 @@ +APINOOA = APo_RO2_O4 + OH : KDEC*0.10 ; +APINENE + OH = C10H17O3O2 : 0.025*1.2E-11*EXP(440/TEMP) ; +C107O2 = C10H15O2O : 9.4E-14*RO2*0.1 ; diff --git a/PyCHAM/input/Baker2024/.DS_Store b/PyCHAM/input/Baker2024/.DS_Store deleted file mode 100644 index d61f4cec107e2dccfe23bccdc0894a3d62a6f7ba..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 6148 zcmeHK%}T>S5T0$TZ4sddMUR1=1i@5A5HIPE;6)H4dQhp2DH=?(p-nAP3ORVu7xE2! z1h2k|GrL<+sy(X649tF$-TAWJZ_92507R|tR{%-?P(UZl6tVfjXq+rZ08il%Y3{Ti$Wd9yCh}br~hCAZm9NA@JLna&{6#z8utKKk|Eu z>*|3bTC=n?99C@GUbWUotJZLP9iz>St=2.1] = 3.37e-4 - JO1Dpers[t_array>=12.0] = 1.008e-3 - f2_ax1.plot(t_array, JO1Dpers, '-k') - # plot concentrations of OH on left axis of centre plot - f2_ax2.semilogy(t_array, yrec[:, 0:num_comp][:, comp_names.index('OH')]*Cfactor[:, 0], - 's', mfc = 'hotpink', mec = 'hotpink', label = 'OH') - # plot concentrations of HO2 on left axis of centre plot - f2_ax2.semilogy(t_array, yrec[:, 0:num_comp][:, comp_names.index('HO2')]*Cfactor[:, 0], - 'x', mfc = 'hotpink', mec = 'hotpink', label = r'$\mathrm{HO_{2}}$') - # plot concentrations of RO2 on left axis of centre plot - f2_ax2.semilogy(t_array, np.sum(yrec[:, 0:num_comp][:, RO2i], axis=1)*Cfactor[:, 0], - 'o', mfc = 'hotpink', mec = 'hotpink', label = r'$\mathrm{RO_{2}}$') - - # plot concentrations of ozone and alpa-pinene on left axis of lower plot - f2_ax3.plot(t_array, yrec[:, 0:num_comp][:, comp_names.index('APINENE')], '+g', - label = r'$\mathrm{\alpha}$-pinene') - f2_ax3.plot(t_array, yrec[:, 0:num_comp][:, comp_names.index('O3')], 'sk', - label = r'$\mathrm{O_{3}}$') - - # set axis properties - f2_ax1.fill_betweenx([0., max(JO1Dpers)*1.1], 0., 2, facecolor='gray', alpha=.5) - f2_ax1.fill_betweenx([0., max(JO1Dpers)*1.1], 2., 12., facecolor='yellow', alpha=.5) - f2_ax1.fill_betweenx([0., max(JO1Dpers)*1.1], 12., 24., facecolor='orange', alpha=.5) - - # light intensity plot - f2_ax1.set_ylabel(str(r'$J(\mathrm{O^{1}D})\,\mathrm{(s^{-1})}$'), fontsize = 14, - rotation='vertical', labelpad=0) - f2_ax1.xaxis.set_tick_params(direction = 'in', which = 'both', length = 5, - labelbottom=False) - f2_ax1.yaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - # set vertical limit of y axis - f2_ax1.set_ylim(0., max(JO1Dpers)*1.1) - - # radicals plot - # get upper limit of y axis - f2_ax2_yup = f2_ax2.get_ylim()[1] - f2_ax2.fill_betweenx([0., f2_ax2_yup], 0., 2, facecolor='gray', alpha=.5) - f2_ax2.fill_betweenx([0., f2_ax2_yup], 2., 12., facecolor='yellow', alpha=.5) - f2_ax2.fill_betweenx([0., f2_ax2_yup], 12., 24., facecolor='orange', alpha=.5) - f2_ax2.set_ylabel(str(r'$\mathrm{OH, HO_{2}, RO_{2}}$' +'\n' + r'($\mathrm{cm^{-3}}$)'), fontsize = 14) - #f2_ax2.xaxis.set_major_locator(ticker.NullLocator()) # turn off tick labels - f2_ax2.xaxis.set_tick_params(direction = 'in', which = 'both', length = 5, - labelbottom=False) - f2_ax2.yaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - f2_ax2.set_ylim(6.e5, f2_ax2_yup) - f2_ax2.legend() - - f2_ax3.fill_betweenx([-1., 35.], 0., 2, facecolor='gray', alpha=.5) - f2_ax3.fill_betweenx([-1., 35.], 2., 12., facecolor='yellow', alpha=.5) - f2_ax3.fill_betweenx([-1., 35.], 12., 24., facecolor='orange', alpha=.5) - f2_ax3.set_xlabel(r'Time (hours)', fontsize = 14) - f2_ax3.set_ylabel(str(r'$\mathrm{O_{3}}$ (ppbv)' + '\n' + r'$\mathrm{\alpha}$-pinene (ppbv)'), fontsize = 14) - f2_ax3.yaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - f2_ax3.xaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both', - length = 5) - f2_ax3.set_ylim(-1., 30.) - f2_ax3.legend() - - fig.tight_layout() - - plt.show() - import ipdb; ipdb.set_trace() - - - # number of actual particle size bins - num_asb = (num_sb-wall_on) - - if (caller == 0): - plt.ion() # show results to screen and turn on interactive mode - - # prepare sub-plots depending on whether particles present - if (num_asb == 0): # no particle size bins - if not (indx_plot): # check whether there are any gaseous components to plot - mess = str('Please note, no initial gas-phase concentrations were received and no particle size bins were present, therefore there is nothing for the standard plot to show') - self.l203a.setText(mess) - return() - - # if there are gaseous components to plot, then prepare figure - fig, (ax0) = plt.subplots(1, 1, figsize=(14, 7)) - mess = str('Please note, no particle size bins were present, therefore the particle-phase standard plot will not be shown') - self.l203a.setText(mess) - - if (num_asb > 0): - - if not (indx_plot): # no gaseous components - mess = str('Please note, no initial gas-phase concentrations were registered, therefore the gas-phase standard plot is not shown') - self.l203a.setText(mess) - - - if not (indx_plot): # no gaseous components, only particle-phase - mess = str('Please note, no initial gas-phase concentrations were registered, therefore the gas-phase standard plot will not be shown') - self.l203a.setText(mess) - # if there are no gaseous components then prepare figure - fig, (ax1) = plt.subplots(1, 1, figsize=(14, 7)) - - - if (indx_plot): - # if there are both gaseous components and particle - # size bins then prepare figure - fig, (ax0, ax1) = plt.subplots(2, 1, figsize=(14, 7)) - - # parasite axis setup on particle-phase plot----------------------------- - par1 = ax1.twinx() # first parasite axis - par2 = ax1.twinx() # second parasite axis - # Offset the right spine of par2. The ticks and label have already been - # placed on the right by twinx above. - par2.spines["right"].set_position(("axes", 1.2)) - # Having been created by twinx, par2 has its frame off, so the line of its - # detached spine is invisible. First, activate the frame but - # make the patch and spines invisible. - make_patch_spines_invisible(par2) - # second, show the right spine - par2.spines["right"].set_visible(True) - # ----------------------------------------------------------------------- - - if (indx_plot): - - - ymax = 0. # start tracking maximum value for plot label - - # action units for gas-phase concentrations - if (uc == 0): # ppb - gp_conc = yrec[:, 0:num_comp] # ppb is original units - gpunit = '(ppb)' - if (uc == 1 or uc == 2): # ug/m3 or # molecules/cm3 - - y_MW = (np.array(y_MW)).reshape(1, -1) # convert to numpy array from list - Cfaca = (np.array(Cfac)).reshape(-1, 1) # convert to numpy array from list - - gp_conc = yrec[:, 0:num_comp] - - # # molecules/cm3 - gp_conc = gp_conc.reshape(yrec.shape[0], num_comp)*Cfaca - gpunit = str('\n(' + u'\u0023' + ' molecules/cm' + u'\u00B3' + ')') - - if (uc == 1): # ug/m3 - gp_conc = ((gp_conc/si.N_A)*y_MW)*1.e12 - gpunit = str('(' + u'\u03BC' + 'g/m' +u'\u00B3' + ')') - - # gas-phase concentration sub-plot --------------------------------------------- - for i in range(len(indx_plot)): - - ax0.semilogy(timehr, gp_conc[:, indx_plot[i]], '+',linewidth=4.0, - label=str(str(comp0[i]).strip())) - ymax = max(ymax, max(yrec[:, indx_plot[i]])) - if (uc == 1 or uc == 2): # ug/m3 or # molecules/cm3 - ax0.set_ylabel(r'Gas-phase concentration ' + gpunit, fontsize = 14) - if (uc == 0): # ppb - ax0.set_ylabel(r'Gas-phase mixing ratio ' + gpunit, fontsize = 14) - ax0.set_xlabel(r'Time through simulation (hours)', fontsize = 14) - ax0.yaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - ax0.xaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - ax0.legend(fontsize=14) - - # find maximum and minimum of plotted concentrations for sub-plot label - maxy = max(yrec[:, indx_plot].flatten()) - miny = min(yrec[:, indx_plot].flatten()) - - if (num_asb > 0): # if more than one plot - # get the location of ticks - locs = ax0.get_yticks() - maxloc = max(locs) - ax0.text(x = timehr[0]-(timehr[-1]-timehr[0])/9.5, y = ymax*1.05, s='a)', size=14) - - # end of gas-phase concentration sub-plot --------------------------------------- - - # particle properties sub-plot -------------------------------------------------- - if (num_asb > 0): # if size bins present - - if (timehr.ndim == 0): # occurs if only one time step saved - Nwet = np.array(Nwet.reshape(1, num_asb)) - rbou_rec = np.array(rbou_rec.reshape(1, num_sb)) - if (num_asb == 1): # just one particle size bin (wall included in num_sb) - Nwet = np.array(Nwet.reshape(len(timehr), num_asb)) - - # plotting number size distribution -------------------------------------- - - # don't use the first boundary as it could be zero, which will error when log10 taken - log10D = np.log10(rbou_rec[:, 1::]*2.) - - if (num_asb > 1) : - # note, can't append zero to start of log10D to cover first size bin as the log10 of the - # non-zero boundaries give negative results due to the value being below 1, so instead - # assume same log10 distance as the next pair - log10D = np.append((log10D[:, 0]-(log10D[:, 1]-log10D[:, 0])).reshape(-1, 1), log10D, axis=1) - # radius distance covered by each size bin (log10(um)) - dlog10D = (log10D[:, 1::]-log10D[:, 0:-1]).reshape(log10D.shape[0], log10D.shape[1]-1) - - if (num_asb == 1): # single particle size bin - # assume lower radius bound is ten times smaller than upper - dlog10D = (log10D[:, 0]-np.log10((rbou_rec[:, 1]/10.)*2.)).reshape(log10D.shape[0], 1) - - # number size distribution contours (# particles/cm3 (air)) - dNdlog10D = np.zeros((Nwet.shape[0], Nwet.shape[1])) - dNdlog10D[:, :] = Nwet[:, :]/dlog10D[:, :] - # transpose ready for contour plot - dNdlog10D = np.transpose(dNdlog10D) - - # mask any nan values so they are not plotted - z = np.ma.masked_where(np.isnan(dNdlog10D), dNdlog10D) - - # customised colormap (https://www.rapidtables.com/web/color/RGB_Color.html) - colors = [(0.6, 0., 0.7), (0, 0, 1), (0, 1., 1.), (0, 1., 0.), (1., 1., 0.), (1., 0., 0.)] # R -> G -> B - n_bin = 100 # discretizes the colormap interpolation into bins - cmap_name = 'my_list' - # create the colormap - cm = LinearSegmentedColormap.from_list(cmap_name, colors, N=n_bin) - - - # ----------------------------- - # smallest value to consider for levels - z_min = np.max(z[~np.isnan(z)])*1.e-3 - - if np.max(z[~np.isnan(z)]) == 0: # if no particle present above 0 /cm3 - levels = np.zeros((1)) - - else: - # make a first contour plot (which will be covered by plot p1 below) to get - # the contour labels of actual concentration (not log10(concentration)) - # set contour levels - if (z_min > 0.5): # if rounding gives a number greater than 0 - levels = np.arange(np.log10(round(z_min)), np.log10(np.max(z[~np.isnan(z)])), (np.log10(np.max(z[~np.isnan(z)]))-np.log10(round(z_min)))/1.e2) - else: # i rounding would give a number below zero, then don't round - levels = np.arange(np.log10((z_min)), np.log10(np.max(z[~np.isnan(z)])), (np.log10(np.max(z[~np.isnan(z)]))-np.log10((z_min)))/1.e2) - # associate colours and contour levels - norm1 = BoundaryNorm(10.**levels, ncolors=cm.N, clip=True) - - # contour plot with times (hours) along x axis and - # particle diameters (nm) along y axis - for ti in range(len(timehr)-1): # loop through times - p0 = ax1.pcolormesh(timehr[ti:ti+2], (rbou_rec[ti, :]*2*1e3), (z[:, ti]).reshape(-1, 1), cmap=cm, norm=norm1) - - # ---------------------------- - - if np.max(z[~np.isnan(z)]) == 0: # if no particle present above 0 /cm3 - - levels = np.arange(-0.1, 0.1, (0.1--0.1)/1.e2) - # associate colours and contour levels - norm1 = BoundaryNorm(levels, ncolors=cm.N, clip=True) - - # contour plot with times (hours) along x axis and - # particle diameters (nm) along y axis - for ti in range(len(timehr)-1): # loop through times - p1 = ax1.pcolormesh(timehr[ti:ti+2], (rbou_rec[ti, :]*2*1e3), (z[:, ti]).reshape(-1, 1), cmap=cm, norm=norm1) - - cb = plt.colorbar(p1, format=ticker.FuncFormatter(fmt), pad=0.25, ax=ax1) - - else: - if (z_min > 0.5): # if rounding would give zero - # set contour levels - levels = np.arange(np.log10(round(z_min)), np.log10(np.max(z[~np.isnan(z)])), (np.log10(np.max(z[~np.isnan(z)]))-np.log10(round(z_min)))/1.e2) - else: # don't round if minimum close to zero - levels = np.arange(np.log10((z_min)), np.log10(np.max(z[~np.isnan(z)])), (np.log10(np.max(z[~np.isnan(z)]))-np.log10((z_min)))/1.e2) - - # associate colours and contour levels - norm1 = BoundaryNorm(levels, ncolors=cm.N, clip=True) - - # get indices of zeros in z - zero_indx = z == 0. - # get minimum value above 0 in z - z_gt_zero = np.min(z[z!=0]) - # temporarily assign a > 0 number to zeros - z[zero_indx] = z_gt_zero*1.e-1 - z_log10 = np.log10(z) - z[zero_indx] = 0. # return to zero - - # contour plot with times (hours) along x axis and - # particle diameters (nm) along y axis - for ti in range(len(timehr)-1): # loop through times - p1 = ax1.pcolormesh(timehr[ti:ti+2], (rbou_rec[ti, :]*2*1e3), (z_log10[:, ti]).reshape(-1, 1), cmap=cm, norm=norm1) - - cb = plt.colorbar(p0, format=ticker.FuncFormatter(fmt), pad=0.25, ax=ax1) - - # if logarithmic or manual spacing of size bins specified, plot vertical axis - # logarithmically - if space_mode == 'log' or space_mode == 'man': - ax1.set_yscale("log") - - # set tick format for vertical axis - ax1.yaxis.set_major_formatter(ticker.FormatStrFormatter('%.1e')) - ax1.set_ylabel('Diameter (nm)', size = 14) - ax1.xaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - ax1.yaxis.set_tick_params(labelsize = 14, direction = 'in', which = 'both') - - # label according to whether gas-phase plot also displayed - if (indx_plot): - ax1.text(x=timehr[0]-(timehr[-1]-timehr[0])/11., y = np.amax(rbou_rec*2*1e3)*1.05, s='b)', size=14) - ax1.set_xlabel(r'Time through simulation (hours)', fontsize=14) - - cb.ax.tick_params(labelsize=14) - # colour bar label - cb.set_label('dN (#$\,$$\mathrm{cm^{-3}}$)/d$\,$log$_{10}$(D$\mathrm{_p}$ ($\mathrm{\mu m}$))', size=14, rotation=270, labelpad=20) - - # ------------------------------------------------------------------ - # total particle number concentration # particles/cm3 - - # include total number concentration (# particles/cm3 (air)) on contour plot - # first identify size bins with radius exceeding 3nm - # empty array for holding total number of particles - Nvs_time = np.zeros((Nwet.shape[0])) - - for i in range(num_asb): # size bin loop - Nvs_time[:] += Nwet[:, i] # sum number - - p3, = par1.plot(timehr, Nvs_time, '+k', label = 'N') - - par1.set_ylabel('N (#$\,$ $\mathrm{cm^{-3})}$', size=14, rotation=270, labelpad=20) # vertical axis label - par1.yaxis.set_major_formatter(ticker.FormatStrFormatter('%.1e')) # set tick format for vertical axis - par1.yaxis.set_tick_params(labelsize=14) - - # mass concentration of particles -------------------------------------------- - # array for mass concentration with time - MCvst = np.zeros((1, len(timehr))) - - # first obtain just the particle-phase concentrations (# molecules/cm3) - yrp = np.zeros((yrec.shape[0], num_comp*(num_asb))) - yrp[:, :] = yrec[:, num_comp:num_comp*(num_asb+1)] - # loop through size bins to convert to ug/m3 - for sbi in range(num_asb): - yrp[:, sbi*num_comp:(sbi+1)*num_comp] = ((yrp[:, sbi*num_comp:(sbi+1)*num_comp]/si.N_A)*y_MW)*1.e12 - - MCvst[0, :] = yrp.sum(axis=1) - - # log10 of maximum in mass concentration - if (max(MCvst[0, :]) > 0): - MCmax = int(np.log10(max(MCvst[0, :]))) - else: - MCmax = 0. - - p5, = par2.plot(timehr, MCvst[0, :], 'xk', label = 'Total Particle Mass Concentration') - par2.set_ylabel(str('Mass Concentration ($\mathrm{\mu g\, m^{-3}})$'), rotation=270, size=16, labelpad=25) - # set colour of label, tick font and corresponding vertical axis to match scatter plot presentation - par2.yaxis.label.set_color('black') - par2.tick_params(axis='y', colors='black') - par2.spines['right'].set_color('black') - par2.yaxis.set_major_formatter(ticker.FormatStrFormatter('%.1e')) # set tick format for vertical axis - par2.yaxis.set_tick_params(labelsize=16) - plt.legend(fontsize=14, handles=[p3, p5] , loc=4, fancybox=True, framealpha=0.5) - - # end of particle properties sub-plot ----------------------------------- - - if (caller == 2): # display when in test mode - plt.show() - - return() - - -def aqi_calc(self): # define function - - # inputs ---------------------------------------------------------- - # self - reference to PyCHAM class - # ------------------------------------------------------------------- - - # import dependencies - import math - import numpy as np - import scipy.constants as si - - # get required variables from self - wall_on = self.ro_obj.wf - yrec = np.zeros((self.ro_obj.yrec.shape[0], self.ro_obj.yrec.shape[1])) - yrec[:, :] = self.ro_obj.yrec[:, :] - num_comp = self.ro_obj.nc - num_sb = self.ro_obj.nsb - Nwet = np.zeros((self.ro_obj.Nrec_wet.shape[0], self.ro_obj.Nrec_wet.shape[1])) - Nwet[:, :] = self.ro_obj.Nrec_wet[:, :] - Ndry = np.zeros((self.ro_obj.Nrec_dry.shape[0], self.ro_obj.Nrec_dry.shape[1])) - Ndry[:, :] = self.ro_obj.Nrec_dry[:, :] - timehr = self.ro_obj.thr - comp_names = self.ro_obj.names_of_comp - rel_SMILES = self.ro_obj.rSMILES - y_MW = (np.array((self.ro_obj.comp_MW))).reshape(1, -1) - H2Oi = self.ro_obj.H2O_ind - seedi = self.ro_obj.seed_ind - indx_plot = self.ro_obj.plot_indx - comp0 = self.ro_obj.init_comp - rbou_rec= np.zeros((self.ro_obj.rad.shape[0], self.ro_obj.rad.shape[1])) - rbou_rec[:, :] = self.ro_obj.rad[:, :] - space_mode = self.ro_obj.spacing - Cfac = self.ro_obj.cfac - cen_size = self.ro_obj.cen_size - - # time in minutes - timemin = timehr*60. - - # limit of index for 24-hour running means - indx_lim24 = sum(timehr <= (timehr[-1]-24.)) - - # limit of index for 15-minute running means - indx_lim15 = sum(timemin <= (timemin[-1]-15.)) - - # limit of index for 1-hour running means - indx_lim1 = sum(timehr <= (timehr[-1]-1.)) - - # limit of index for 8-hour running means - indx_lim8 = sum(timehr <= (timehr[-1]-8.)) - - # prepare results matrices - sim_PMc = np.zeros((indx_lim24)) - sim_PMf = np.zeros((indx_lim24)) - sim_SO2 = np.zeros((indx_lim15)) - sim_NO2 = np.zeros((indx_lim1)) - sim_O3 = np.zeros((indx_lim8)) - - # prepare output concentrations (ug/m3) - # gas-phase concentrations as ppb - # index of O3, NO2, SO2 - O3_indx = comp_names.index('O3') - NO2_indx = comp_names.index('NO2') - SO2_indx = comp_names.index('SO2') - - # concentrations (# molecules/cm3) - O3 = yrec[:, O3_indx]*Cfac - NO2 = yrec[:, NO2_indx]*Cfac - SO2 = yrec[:, SO2_indx]*Cfac - - # convert concentrations into ug/m3 - O3 = (O3/si.N_A)*1.e12*y_MW[0, O3_indx] - NO2 = (NO2/si.N_A)*1.e12*y_MW[0, NO2_indx] - SO2 = (SO2/si.N_A)*1.e12*y_MW[0, SO2_indx] - - PMf_indx = np.zeros((len(timehr), rbou_rec.shape[1]-1)) - PMc_indx = np.zeros((len(timehr), rbou_rec.shape[1]-1)) - - # empty array for holding particulate matter mass concentration - # PM2.5 - sim_PMf = np.zeros((len(timehr))) - # PM10.0 - sim_PMc = np.zeros((len(timehr))) - - # get volumes in all particle size bins at all times (um3) - vols = (4./3.*np.pi*cen_size**3.) - - # loop through times to get the indices for PM2.5 and PM10 - for it in range(len(timehr)): - PMf_indxn = rbou_rec[it, 1::]*2. < 2.5 - PMc_indxn = rbou_rec[it, 1::]*2. < 10. - - # get the PM2.5 (ug/cm3) from simulated particle phase, - # assuming a particle density of 1.4 g/cm3 (1.4e-6 ug/um3) - sim_PMf[it] = (np.sum(Ndry[it, PMf_indxn]*vols[it, PMf_indxn]))*1.e-6 - - # get the PM10. (ug/cm3) from simulated particle phase, - # assuming a particle density of 1.4 g/cm3 (1.4e-6 ug/um3) - sim_PMc[it] = (np.sum(Ndry[it, PMc_indxn]*vols[it, PMc_indxn]))*1.e-6 - - # finally convert ug/cm3 to ug/m3 - sim_PMf = sim_PMf*1.e6 - sim_PMc = sim_PMc*1.e6 - - # prepare for holding running means - sim_PMf_mean = np.zeros((indx_lim24)) - sim_PMc_mean = np.zeros((indx_lim24)) - SO2_mean = np.zeros((indx_lim15)) - NO2_mean = np.zeros((indx_lim1)) - O3_mean = np.zeros((indx_lim8)) - - # prepare for holding time relevant to running means - time24 = np.zeros((indx_lim24)) - time15 = np.zeros((indx_lim15)) - time1 = np.zeros((indx_lim1)) - time8 = np.zeros((indx_lim8)) - - # do running means - for i in range(0, len(timehr[0:indx_lim15])): - - if (i < indx_lim24): # 24-hour running mean - - # get index of range to use - tindx = (timehr>=timehr[i])*(timehr<=timehr[i]+24.) - # convert to boolean - tindx = (tindx==1) - # estimate PM10 24-hour running mean (ug/m3) - sim_PMc_mean[i] = sum(sim_PMc[tindx])/sum(tindx) - # estimate PM2.5 24-hour running mean (ug/m3) - sim_PMf_mean[i] = sum(sim_PMf[tindx])/sum(tindx) - - # get the corresponding time points (hour) - time24[i] = np.mean(timehr[tindx]) - - if (i < indx_lim15): # 15-minute running mean - - # get index of range to use - tindx = (timemin>=timemin[i])*(timemin<=timemin[i]+15.) - # convert to boolean - tindx = (tindx==1) - # estimate SO2 15-minute running mean (ug/m3) - print(type(tindx)) - print(type(SO2)) - print(SO2_mean[i]) - print(sum(SO2[tindx])) - print(sum(tindx)) - SO2_mean[i] = sum(SO2[tindx])/sum(tindx) - - # get the corresponding time points (hour) - time15[i] = np.mean(timehr[tindx]) - - if (i < indx_lim1): # 1-hour running mean - - # get index of range to use - tindx = (timehr>=timehr[i])*(timehr<=timehr[i]+1.) - # convert to boolean - tindx = (tindx==1) - # estimate NO2 1-hour running mean (ug/m3) - NO2_mean[i] = sum(NO2[tindx])/sum(tindx) - - # get the corresponding time points (hour) - time1[i] = np.mean(timehr[tindx]) - - if (i < indx_lim8): # 8-hour running mean - - # get index of range to use - tindx = (timehr>=timehr[i])*(timehr<=timehr[i]+8.) - # convert to boolean - tindx = (tindx==1) - # estimate O3 8-hour running mean (ug/m3) - O3_mean[i] = sum(O3[tindx])/sum(tindx) - - # get the corresponding time points (hour) - time8[i] = np.mean(timehr[tindx]) - - # PM10.0 24-hour running mean values (ug/m3) - PMc_levels = [0., 16., 33., 50., 58., 66., 75., 83., 91., 100.] - - # PM2.5 24-hour running mean values - PMf_levels = [0., 11., 23., 35., 41., 47., 53., 58., 64., 70.] - - # SO2 15-minute mean values - SO2_levels = [0., 88., 177., 266., 354., 443., 532., 710., 887., 1064.] - - # NO2 hourly mean values - NO2_levels = [0., 67., 134., 200., 267., 334., 400., 467., 534., 600.] - - # O3 8-hourly mean values - O3_levels = [0., 33., 66., 100., 120., 140., 160., 187., 213., 240.] - - AQI_res = np.zeros((indx_lim24)) # prepare results matrix - - # loop through times to get air quality index at each time - for it in range(indx_lim24): - - # relevant time - timen = time24[it] - - # find the index of 8 hour, 15 minunte and 1 hour means that - # is closest to this 24 hour time - indx8 = (np.abs(time8-timen) == (min(np.abs(time8-timen)))) == 1 - # in case more than one, choose the first - indx8_first = np.where(indx8 == 1)[0][0] - indx8[:] = 0; indx8[indx8_first] = True - - indx15 = (np.abs(time15-timen) == (min(np.abs(time15-timen)))) == 1 - # in case more than one, choose the first - indx15_first = np.where(indx15 == 1)[0][0] - indx15[:] = 0; indx15[indx15_first] = True - - indx1 = (np.abs(time1-timen) == (min(np.abs(time1-timen)))) == 1 - # in case more than one, choose the first - indx1_first = np.where(indx1 == 1)[0][0] - indx1[:] = 0; indx1[indx1_first] = True - - - # get levels - lev = [] - lev.append(np.sum(PMc_levels<=sim_PMc_mean[it])) - lev.append(np.sum(PMf_levels<=sim_PMf_mean[it])) - lev.append(np.sum(SO2_levels<=SO2_mean[indx15])) - lev.append(np.sum(NO2_levels<=NO2_mean[indx1])) - lev.append(np.sum(O3_levels<=O3_mean[indx8])) - AQI_res[it] = max(lev) - - # plot air quality index as a function of time - plt.ion() # show results to screen and turn on interactive mode - - # prepare plot - fig, (ax0) = plt.subplots(1, 1, figsize=(14, 7)) - ax0.plot(time24[0: indx_lim24], AQI_res) - - ax0.set_ylabel(r'Air Quality Index', fontsize = 14) - ax0.set_xlabel(r'Time through simulation (hours)', fontsize = 14) - ax0.yaxis.set_tick_params(labelsize = 14, direction = 'in') - ax0.xaxis.set_tick_params(labelsize = 14, direction = 'in') - - return() # end function - - # define function to plot total volatile organic - # components in gas-phase against time -def tvoc_calc(self): - - # inputs: ------------------------------------------------------------------ - # self - reference to GUI - # -------------------------------------------------------------------------- - - # get required variables from self - yrec = np.zeros((self.ro_obj.yrec.shape[0], self.ro_obj.yrec.shape[1])) - yrec[:, :] = self.ro_obj.yrec[:, :] - num_comp = self.ro_obj.nc - num_sb = self.ro_obj.nsb - timehr = self.ro_obj.thr - comp_names = self.ro_obj.names_of_comp - rel_SMILES = self.ro_obj.rSMILES - y_MW = (np.array((self.ro_obj.comp_MW))).reshape(1, -1) - H2Oi = self.ro_obj.H2O_ind - seedi = self.ro_obj.seed_ind - indx_plot = self.ro_obj.plot_indx - comp0 = self.ro_obj.init_comp - rbou_rec = np.zeros((self.ro_obj.rad.shape[0], self.ro_obj.rad.shape[1])) - rbou_rec[:, :] = self.ro_obj.rad[:, :] - space_mode = self.ro_obj.spacing - HC = np.array((self.ro_obj.HyC)) - - # get index of components that are hydrocarbons - HCindx = np.array(((HC > 0.))) - # prepare for indexing y - HCindx = np.squeeze(HCindx.reshape(1, -1)) - - HCsum = np.zeros((len(timehr), 1)) - - for ti in range(len(timehr)): - # get relevant concentrations in gas-phase (ppb) - HCsum[ti, 0] = np.sum(yrec[ti, 0:num_comp][HCindx]) - - # plot against time - plt.ion() # show results to screen and turn on interactive mode - - # prepare plot - fig, (ax0) = plt.subplots(1, 1, figsize=(14, 7)) - ax0.plot(timehr, HCsum) - - ax0.set_ylabel(r'TVOC (inc. CH4) (ppb)', fontsize = 14) - ax0.set_xlabel(r'Time through simulation (hours)', fontsize = 14) - ax0.yaxis.set_tick_params(labelsize = 14, direction = 'in') - ax0.xaxis.set_tick_params(labelsize = 14, direction = 'in') - - return() # end function - -# function to makes spines invisible -def make_patch_spines_invisible(ax): - ax.set_frame_on(True) - ax.patch.set_visible(False) - for sp in ax.spines.values(): - sp.set_visible(False) - -# function for doing colorbar tick labels in standard notation -def fmt(x, pos): - a, b = '{:.1e}'.format(x).split('e') - b = int(b) - return r'${} \times 10^{{{}}}$'.format(a, b) - -# call function -plotter(res_path) \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/BakerFig4_reproduction.py b/PyCHAM/input/Baker2024/BakerFig4_reproduction.py deleted file mode 100755 index ef0674c7..00000000 --- a/PyCHAM/input/Baker2024/BakerFig4_reproduction.py +++ /dev/null @@ -1,115 +0,0 @@ -'''code to print out the PyCHAM results that are equivalent to the Figure 4 Baker et al. 2024 results: doi.org/10.5194/acp-24-4789-2024''' - - -# import dependencies start ------------------------ -import numpy as np -import ast -import matplotlib.pyplot as plt -# import dependencies end -------------------------- - -# define function -def BakerFig4_reproduction(): - - - # name of file where experiment constants saved - fname = str('model_and_component_constants') - const_in = open(fname) - const = {} # create empty dictionary to hold constants - - for line in const_in.readlines(): - - dlist = [] # empty list to hold values - - if (str(line.split(',')[0]) == - 'factor_for_multiplying_ppb_to_get_molec/cm3_with_time'): - - # find index of first [ and index of last ] - icnt = 0 # count on characters - for i in line: - if i == '[': - st_indx = icnt - break - icnt += 1 # count on characters - for cnt in range(10): - if line[-cnt] == ']': - fi_indx = -cnt+1 - break - - # conversion factor to change gas-phase - # concentrations from ppb into # molecules/cm3 - # (air) - Cfactor = ast.literal_eval(line[st_indx:fi_indx]) - - - for i in line.split(',')[1::]: - if str(line.split(',')[0]) == 'number_of_components': - dlist.append(int(i)) - const[str(line.split(',')[0])] = dlist - const_in.close() - # extract required data from dictionary, note this prepared above - num_comp = int((const['number_of_components'])[0]) # number of components - - # open concentrations of all components (columns) - # at all times (rows) - fname = str('concentrations_all_components_all_times_gas_particle_wall') - y = np.loadtxt(fname, delimiter=',', skiprows=1) - - # open times through simulation (s) - fname = str('time') - t_array = np.loadtxt(fname, delimiter=',', skiprows=1) - - # get indices of Baker product classes - load_path = str('HOMMonBaker_indx.npy') # path - HOMMonBaker_indx = (np.load(load_path, allow_pickle=True)).tolist() - - load_path = str('HOMFragBaker_indx.npy') # path - HOMFragBaker_indx = (np.load(load_path, allow_pickle=True)).tolist() - - load_path = str('HOMRO2Baker_indx.npy') # path - HOMRO2Baker_indx = (np.load(load_path, allow_pickle=True)).tolist() - - load_path = str('ROORBaker_indx.npy') # path - ROORBaker_indx = (np.load(load_path, allow_pickle=True)).tolist() - - # get index of times needed (near end of low - # HO2/RO2 period (11 hours) and - # near end of high HO2/RO2 period (23 hours)) - t_indx_loHO2 = (t_array == 11.*3600.) - t_indx_hiHO2 = (t_array == 23.*3600.) - - # get gas-phase concentrations (ppb) - # of all species at this times - y_loHO2 = np.squeeze(y[t_indx_loHO2, 0:num_comp]) - y_hiHO2 = np.squeeze(y[t_indx_hiHO2, 0:num_comp]) - - # sum abundances of of product classes (ppb) - loHO2_HOMMonBaker = sum(y_loHO2[HOMMonBaker_indx]) - loHO2_HOMFragBaker = sum(y_loHO2[HOMFragBaker_indx]) - loHO2_HOMRO2Baker = sum(y_loHO2[HOMRO2Baker_indx]) - loHO2_ROORBaker = sum(y_loHO2[ROORBaker_indx]) - hiHO2_HOMMonBaker = sum(y_hiHO2[HOMMonBaker_indx]) - hiHO2_HOMFragBaker = sum(y_hiHO2[HOMFragBaker_indx]) - hiHO2_HOMRO2Baker = sum(y_hiHO2[HOMRO2Baker_indx]) - hiHO2_ROORBaker = sum(y_hiHO2[ROORBaker_indx]) - - # print results to command line - print('PyCHAM estimates for Baker product classes at low HO2:RO2: ') - print('All products: ', (loHO2_HOMFragBaker+loHO2_HOMMonBaker+loHO2_ROORBaker+ - loHO2_HOMRO2Baker)) - print('Fragments (C5-C9): ', loHO2_HOMFragBaker) - print('Monomers: ', loHO2_HOMMonBaker) - print('Accretion products: ', loHO2_ROORBaker) - print('C10-HOM-RO2: ', loHO2_HOMRO2Baker) - print(' ') - print('PyCHAM estimates for Baker product classes at high HO2:RO2: ') - print('All products: ', (hiHO2_HOMFragBaker+hiHO2_HOMMonBaker+hiHO2_ROORBaker+ - hiHO2_HOMRO2Baker)) - print('Fragments (C5-C9): ', hiHO2_HOMFragBaker) - print('Monomers: ', hiHO2_HOMMonBaker) - print('Accretion products: ', hiHO2_ROORBaker) - print('C10-HOM-RO2: ', hiHO2_HOMRO2Baker) - - - - return() # end function -BakerFig4_reproduction() # call function \ No newline at end of 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WQEul30KmBYiQNWX>)R3(0Pr89HLMo^ diff --git a/PyCHAM/input/Baker2024/SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv b/PyCHAM/input/Baker2024/SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv deleted file mode 100755 index 11fd7397..00000000 --- a/PyCHAM/input/Baker2024/SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv +++ /dev/null @@ -1 +0,0 @@ -254,2.3E+14 \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/mcmAP_PRAMAP_scheme.kpp b/PyCHAM/input/Baker2024/mcmAP_PRAMAP_scheme.kpp deleted file mode 100755 index bfd6faa6..00000000 --- a/PyCHAM/input/Baker2024/mcmAP_PRAMAP_scheme.kpp +++ /dev/null @@ -1,3342 +0,0 @@ -*********************************************************** ; -* Citation -* -* A citation to -* the MCM website and the relevant mechanism construction -* protocols should be given in any publication using -* information obtained from this source, using the following -* or comparable wording: -* -* The chemical mechanistic -* information was taken from the Master Chemical Mechanism, -* MCM v3.3.1 (reference), via website: -* http:#mcm.york.ac.uk/ -* -* The reference should be: -* -* -* For non-aromatic schemes: -* -* Jenkin et al., -* Atmos. Environ., 31, 81, 1997 -* [doi:10.1016/S1352-2310(96)00105-7] -* Saunders et -* al., Atmos. Chem. Phys., 3, 161, 2003 -* [doi:10.5194/acp-3-161-2003] -* -* For aromatic -* schemes: -* -* Jenkin et al., Atmos. Chem. Phys., -* 3, 181, 2003 [doi:10.5194/acp-3-181-2003] -* Bloss et -* al., Atmos. Chem. Phys., 5, 641, 2005 -* [doi:10.5194/acp-5-641-2005] -* -* For the -* β-caryophyllene scheme: -* -* Jenkin et al., -* Atmos. Chem. Phys., 12, 5275, 2012 -* [doi:10.5194/acp-12-5275-2012] -* -* For the isoprene -* scheme: -* -* Jenkin et al., Atmos. Chem. Phys., -* 15, 11433-11459, 2015 [doi:10.5194/acp-15-11433-2015] -********************************************************** ;} -#INLINE F90_GLOBAL -REAL(dp) :: K298CH3O2, KAPHO2, KAPNO, KCH3O2, KDEC, KMT05, KMT06, KNO3AL, KRO2HO2, & - KRO2NO, KRO2NO3, KROSEC, FCD, KD0, KDI, KRD, NCD, FD, KBPAN, FCC, KC0, & - KCI, KRC, NC, FC, KFPAN, FC1, K10, K1I, KR1, NC1, F1, KMT01, FC2, K20, & - K2I, KR2, NC2, F2, KMT02, FC3, K30, K3I, KR3, NC3, F3, KMT03, FC4, K40, & - K4I, KR4, NC4, F4, KMT04, FC7, K70, K7I, KR7, NC7, F7, KMT07, FC8, K80, & - K8I, KR8, NC8, F8, KMT08, FC9, K90, K9I, KR9, NC9, F9, KMT09, FC10, K100, & - K10I, KR10, NC10, F10, KMT10, K3, K4, K1, K2, KMT11, FC12, K120, K12I, & - KR12, NC12, F12, KMT12, FC13, K130, K13I, KR13, NC13, F13, KMT13, FC14, & - K140, K14I, KR14, NC14, F14, KMT14 - REAL(dp), DIMENSION(24) :: J - REAL(dp) :: zenith - REAL(dp) :: M, N2, O2, RO2, H2O -#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR -H2O = IGNORE ; -O = IGNORE ; -O3 = IGNORE ; -NO = IGNORE ; -NO2 = IGNORE ; -NO3 = IGNORE ; -O1D = IGNORE ; -N2O5 = IGNORE ; -OH = IGNORE ; -HO2 = IGNORE ; -H2 = IGNORE ; -CO = IGNORE ; -H2O2 = IGNORE ; -HONO = IGNORE ; -HNO3 = IGNORE ; -HO2NO2 = IGNORE ; -SO2 = IGNORE ; -SO3 = IGNORE ; -HSO3 = IGNORE ; -NA = IGNORE ; -SA = IGNORE ; -CH3O2 = IGNORE ; -CH4 = IGNORE ; -CH3O = IGNORE ; -CH3NO3 = IGNORE ; -HCHO = IGNORE ; -CH3O2NO2 = IGNORE ; -CH3OOH = IGNORE ; -CH3OH = IGNORE ; -BIACETO2 = IGNORE ; -CO23C4CHO = IGNORE ; -CH3CO3 = IGNORE ; -HCOCH2CO3 = IGNORE ; -CO23C4CO3 = IGNORE ; -C5PAN9 = IGNORE ; -CO23C4CO3H = IGNORE ; -CO23C3CHO = IGNORE ; -HCOCH2CHO = IGNORE ; -HCOCH2O2 = IGNORE ; -C3PAN2 = IGNORE ; -HCOCH2CO3H = IGNORE ; -HCOCH2CO2H = IGNORE ; -GLYOX = IGNORE ; -BIACETO = IGNORE ; -BIACETOOH = IGNORE ; -BIACETOH = IGNORE ; -HOCH2CO3 = IGNORE ; -CL = IGNORE ; -HOCH2CHO = IGNORE ; -PHAN = IGNORE ; -HOCH2CO3H = IGNORE ; -HOCH2CO2H = IGNORE ; -ACETOL = IGNORE ; -MGLYOX = IGNORE ; -CH3COCH2O = IGNORE ; -CH3COCH2O2 = IGNORE ; -HCOCO = IGNORE ; -HCOCO3 = IGNORE ; -HCOCO3H = IGNORE ; -HCOCO2H = IGNORE ; -HMVKAO = IGNORE ; -HMVKAO2 = IGNORE ; -HMVKANO3 = IGNORE ; -HMVKAOOH = IGNORE ; -HO12CO3C4 = IGNORE ; -CO2H3CHO = IGNORE ; -CO2H3CO3 = IGNORE ; -C4PAN6 = IGNORE ; -CO2H3CO3H = IGNORE ; -PAN = IGNORE ; -CH3CO3H = IGNORE ; -CH3CO2H = IGNORE ; -HCOCH2O = IGNORE ; -HCOCH2OOH = IGNORE ; -CH3COCH3 = IGNORE ; -HYPERACET = IGNORE ; -CHOC3COCO3 = IGNORE ; -CHOC3COO2 = IGNORE ; -CHOC3COO = IGNORE ; -CHOC3COPAN = IGNORE ; -CHOC3COOOH = IGNORE ; -C413COOOH = IGNORE ; -C4CODIAL = IGNORE ; -C312COCO3 = IGNORE ; -CHOCOCH2O2 = IGNORE ; -CHOCOCH2O = IGNORE ; -C312COPAN = IGNORE ; -C312COCO3H = IGNORE ; -ALCOCH2OOH = IGNORE ; -C33CO = IGNORE ; -H1CO23CHO = IGNORE ; -APINAO2 = IGNORE ; -APINENE = IGNORE ; -APINBO2 = IGNORE ; -APINCO2 = IGNORE ; -APINAO = IGNORE ; -APINANO3 = IGNORE ; -PINAL = IGNORE ; -APINAOOH = IGNORE ; -APINBOH = IGNORE ; -C96O2 = IGNORE ; -C96CO3 = IGNORE ; -PINALO2 = IGNORE ; -C96O = IGNORE ; -C96NO3 = IGNORE ; -C97O2 = IGNORE ; -C97O = IGNORE ; -C98O2 = IGNORE ; -C98O = IGNORE ; -C98NO3 = IGNORE ; -C614O2 = IGNORE ; -C614O = IGNORE ; -C614NO3 = IGNORE ; -PINALO = IGNORE ; -PINALNO3 = IGNORE ; -C106O2 = IGNORE ; -C106O = IGNORE ; -C106NO3 = IGNORE ; -C716O2 = IGNORE ; -C716O = IGNORE ; -CO13C4CHO = IGNORE ; -C10PAN2 = IGNORE ; -PERPINONIC = IGNORE ; -PINONIC = IGNORE ; -C96OOH = IGNORE ; -C96OH = IGNORE ; -NORPINAL = IGNORE ; -C97OOH = IGNORE ; -C97OH = IGNORE ; -C98OOH = IGNORE ; -C98OH = IGNORE ; -C614OOH = IGNORE ; -C614OH = IGNORE ; -C614CO = IGNORE ; -PINALOOH = IGNORE ; -PINALOH = IGNORE ; -C106OOH = IGNORE ; -C106OH = IGNORE ; -C716OOH = IGNORE ; -C716OH = IGNORE ; -CO235C6CHO = IGNORE ; -H3C25C6O2 = IGNORE ; -H3C25C6CO3 = IGNORE ; -H3C25C6O = IGNORE ; -H3C2C4CO3 = IGNORE ; -H3C2C4PAN = IGNORE ; -H3C2C4CO3H = IGNORE ; -H3C2C4CO2H = IGNORE ; -H3C25C5CHO = IGNORE ; -H3C25C6PAN = IGNORE ; -H3C25CCO3H = IGNORE ; -H3C25CCO2H = IGNORE ; -H3C25C6OOH = IGNORE ; -H3C25C6OH = IGNORE ; -C85O2 = IGNORE ; -C85CO3 = IGNORE ; -C85O = IGNORE ; -C86O2 = IGNORE ; -C86O = IGNORE ; -C511O2 = IGNORE ; -C511O = IGNORE ; -CO235C5CHO = IGNORE ; -CO235C6CO3 = IGNORE ; -CO235C6O2 = IGNORE ; -CO235C6O = IGNORE ; -C9PAN2 = IGNORE ; -C85CO3H = IGNORE ; -C85OOH = IGNORE ; -C86OOH = IGNORE ; -C511OOH = IGNORE ; -C7PAN3 = IGNORE ; -C235C6CO3H = IGNORE ; -CO235C6OOH = IGNORE ; -APINBO = IGNORE ; -APINBNO3 = IGNORE ; -APINBOOH = IGNORE ; -APINBCO = IGNORE ; -NAPINAO2 = IGNORE ; -NAPINBO2 = IGNORE ; -NAPINAO = IGNORE ; -NAPINAOOH = IGNORE ; -NAPINBO = IGNORE ; -NC101CO = IGNORE ; -NAPINBOOH = IGNORE ; -NC101O2 = IGNORE ; -NC101O = IGNORE ; -NC102O2 = IGNORE ; -NC102O = IGNORE ; -NC71O2 = IGNORE ; -NC71O = IGNORE ; -NC71CO = IGNORE ; -NC101OOH = IGNORE ; -NC102OOH = IGNORE ; -NC71OOH = IGNORE ; -NC72O2 = IGNORE ; -NC72O = IGNORE ; -NC61CO3 = IGNORE ; -NC72OOH = IGNORE ; -NC6PAN1 = IGNORE ; -NC61CO3H = IGNORE ; -APINCO = IGNORE ; -APINCNO3 = IGNORE ; -C720O2 = IGNORE ; -APINCOOH = IGNORE ; -APINCOH = IGNORE ; -HCC7CO = IGNORE ; -C720O = IGNORE ; -C720NO3 = IGNORE ; -C720OOH = IGNORE ; -C720OH = IGNORE ; -C719O2 = IGNORE ; -C719O = IGNORE ; -C719NO3 = IGNORE ; -C719OOH = IGNORE ; -C719OH = IGNORE ; -APINOOA = IGNORE ; -APINOOB = IGNORE ; -C107O2 = IGNORE ; -C109O2 = IGNORE ; -C107O = IGNORE ; -C108O2 = IGNORE ; -C108O = IGNORE ; -C108NO3 = IGNORE ; -C717O2 = IGNORE ; -C717O = IGNORE ; -C717NO3 = IGNORE ; -C107OOH = IGNORE ; -C107OH = IGNORE ; -C108OOH = IGNORE ; -C108OH = IGNORE ; -C717OOH = IGNORE ; -C717OH = IGNORE ; -C109O = IGNORE ; -C89CO3 = IGNORE ; -C920CO3 = IGNORE ; -C109OOH = IGNORE ; -C109OH = IGNORE ; -C109CO = IGNORE ; -C920O2 = IGNORE ; -C920O = IGNORE ; -C921O2 = IGNORE ; -C921O = IGNORE ; -C922O2 = IGNORE ; -C922O = IGNORE ; -C621O2 = IGNORE ; -C621O = IGNORE ; -H1C23C4CHO = IGNORE ; -H1C23C4O2 = IGNORE ; -H1C23C4CO3 = IGNORE ; -H1C23C4O = IGNORE ; -H1C23C4PAN = IGNORE ; -HC23C4CO3H = IGNORE ; -H1C23C4OOH = IGNORE ; -C920PAN = IGNORE ; -C920CO3H = IGNORE ; -HOPINONIC = IGNORE ; -C920OOH = IGNORE ; -C921OOH = IGNORE ; -C922OOH = IGNORE ; -C621OOH = IGNORE ; -APINBOO = IGNORE ; -C89CO2 = IGNORE ; -C89O = IGNORE ; -C89O2 = IGNORE ; -C89NO3 = IGNORE ; -C810O2 = IGNORE ; -C810O = IGNORE ; -C810NO3 = IGNORE ; -C514O2 = IGNORE ; -C514O = IGNORE ; -C514NO3 = IGNORE ; -C89PAN = IGNORE ; -C89CO3H = IGNORE ; -C89CO2H = IGNORE ; -C89OOH = IGNORE ; -C89OH = IGNORE ; -C810OOH = IGNORE ; -C810OH = IGNORE ; -C514OOH = IGNORE ; -C514OH = IGNORE ; -C811CO3 = IGNORE ; -C811O2 = IGNORE ; -C811O = IGNORE ; -C812O2 = IGNORE ; -C812O = IGNORE ; -C813O2 = IGNORE ; -C813O = IGNORE ; -C813NO3 = IGNORE ; -C516O2 = IGNORE ; -C811CO3H = IGNORE ; -PINIC = IGNORE ; -C811PAN = IGNORE ; -C811OOH = IGNORE ; -C811OH = IGNORE ; -C721CHO = IGNORE ; -C812OOH = IGNORE ; -C812OH = IGNORE ; -C813OOH = IGNORE ; -C813OH = IGNORE ; -CO13C3CO2H = IGNORE ; -C721O2 = IGNORE ; -C721CO3 = IGNORE ; -C721O = IGNORE ; -C722O2 = IGNORE ; -C722O = IGNORE ; -C44O2 = IGNORE ; -C44O = IGNORE ; -C721PAN = IGNORE ; -C721CO3H = IGNORE ; -NORPINIC = IGNORE ; -C721OOH = IGNORE ; -C722OOH = IGNORE ; -C44OOH = IGNORE ; -C811NO3 = IGNORE ; -C516O = IGNORE ; -C516OOH = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong! - O O3 NO NO2 NO3 O1D N2O5 OH HO2 H2 CO H2O2 HONO HNO3 HO2NO2 SO2 SO3 HSO3 NA - SA CL -} -#INLINE F90_RCONST - RO2 = C(ind_CH3O2) + C(ind_BIACETO2) + C(ind_CH3CO3) + C(ind_HCOCH2CO3) + & - C(ind_CO23C4CO3) + C(ind_HCOCH2O2) + C(ind_HOCH2CO3) + & - C(ind_CH3COCH2O2) + C(ind_HCOCO3) + C(ind_HMVKAO2) + C(ind_CO2H3CO3) + & - C(ind_CHOC3COCO3) + C(ind_CHOC3COO2) + C(ind_C312COCO3) + & - C(ind_CHOCOCH2O2) + C(ind_APINAO2) + C(ind_APINBO2) + C(ind_APINCO2) + & - C(ind_C96O2) + C(ind_C96CO3) + C(ind_PINALO2) + C(ind_C97O2) + & - C(ind_C98O2) + C(ind_C614O2) + C(ind_C106O2) + C(ind_C716O2) + & - C(ind_H3C25C6O2) + C(ind_H3C25C6CO3) + C(ind_H3C2C4CO3) + & - C(ind_C85O2) + C(ind_C85CO3) + C(ind_C86O2) + C(ind_C511O2) + & - C(ind_CO235C6CO3) + C(ind_CO235C6O2) + C(ind_NAPINAO2) + & - C(ind_NAPINBO2) + C(ind_NC101O2) + C(ind_NC102O2) + C(ind_NC71O2) + & - C(ind_NC72O2) + C(ind_NC61CO3) + C(ind_C720O2) + C(ind_C719O2) + & - C(ind_C107O2) + C(ind_C109O2) + C(ind_C108O2) + C(ind_C717O2) + & - C(ind_C89CO3) + C(ind_C920CO3) + C(ind_C920O2) + C(ind_C921O2) + & - C(ind_C922O2) + C(ind_C621O2) + C(ind_H1C23C4O2) + C(ind_H1C23C4CO3) + & - C(ind_C89O2) + C(ind_C810O2) + C(ind_C514O2) + C(ind_C811CO3) + & - C(ind_C811O2) + C(ind_C812O2) + C(ind_C813O2) + C(ind_C516O2) + & - C(ind_C721O2) + C(ind_C721CO3) + C(ind_C722O2) + C(ind_C44O2) -K298CH3O2 = 3.5E-13 -KAPHO2 = 5.2E-13*EXP(980./TEMP) -KAPNO = 7.5E-12*EXP(290./TEMP) -KCH3O2 = 1.03E-13*EXP(365./TEMP) -KDEC = 1.00E+06 -KMT05 = 1.44E-13*(1.+(M/4.2E+19)) -KMT06 = 1. + (1.40E-21*EXP(2200./TEMP)*C(ind_H2O)) -KNO3AL = 1.44E-12*EXP(-1862./TEMP) -KRO2HO2 = 2.91E-13*EXP(1300./TEMP) -KRO2NO = 2.7E-12*EXP(360./TEMP) -KRO2NO3 = 2.3E-12 -KROSEC = 2.50E-14*EXP(-300./TEMP) -FCD = 0.30 -KD0 = 1.10E-05*M*EXP(-10100./TEMP) -KDI = 1.90E17*EXP(-14100./TEMP) -KRD = KD0/KDI -NCD = 0.75-1.27*(LOG10(FCD)) -FD = 10.**(LOG10(FCD)/(1.+(LOG10(KRD)/NCD)**(2.))) -KBPAN = (KD0*KDI)*FD/(KD0+KDI) -FCC = 0.30 -KC0 = 3.28E-28*M*(TEMP/300.)**(-6.87) -KCI = 1.125E-11*(TEMP/300.)**(-1.105) -KRC = KC0/KCI -NC = 0.75-1.27*(LOG10(FCC)) -FC = 10.**(LOG10(FCC)/(1.+(LOG10(KRC)/NC)**(2.))) -KFPAN = (KC0*KCI)*FC/(KC0+KCI) -FC1 = 0.85 -K10 = 1.0E-31*M*(TEMP/300.)**(-1.6) -K1I = 5.0E-11*(TEMP/300.)**(-0.3) -KR1 = K10/K1I -NC1 = 0.75-1.27*(LOG10(FC1)) -F1 = 10.**(LOG10(FC1)/(1.+(LOG10(KR1)/NC1)**(2.))) -KMT01 = (K10*K1I)*F1/(K10+K1I) -FC2 = 0.6 -K20 = 1.3E-31*M*(TEMP/300.)**(-1.5) -K2I = 2.3E-11*(TEMP/300.)**(0.24) -KR2 = K20/K2I -NC2 = 0.75-1.27*(LOG10(FC2)) -F2 = 10.**(LOG10(FC2)/(1.+(LOG10(KR2)/NC2)**(2.))) -KMT02 = (K20*K2I)*F2/(K20+K2I) -FC3 = 0.35 -K30 = 3.6E-30*M*(TEMP/300.)**(-4.1) -K3I = 1.9E-12*(TEMP/300.)**(0.2) -KR3 = K30/K3I -NC3 = 0.75-1.27*(LOG10(FC3)) -F3 = 10.**(LOG10(FC3)/(1.+(LOG10(KR3)/NC3)**(2.))) -KMT03 = (K30*K3I)*F3/(K30+K3I) -FC4 = 0.35 -K40 = 1.3E-3*M*(TEMP/300.)**(-3.5)*EXP(-11000./TEMP) -K4I = 9.7E+14*(TEMP/300.)**(0.1)*EXP(-11080./TEMP) -KR4 = K40/K4I -NC4 = 0.75-1.27*(LOG10(FC4)) -F4 = 10.**(LOG10(FC4)/(1.+(LOG10(KR4)/NC4)**(2.))) -KMT04 = (K40*K4I)*F4/(K40+K4I) -FC7 = 0.81 -K70 = 7.4E-31*M*(TEMP/300.)**(-2.4) -K7I = 3.3E-11*(TEMP/300.)**(-0.3) -KR7 = K70/K7I -NC7 = 0.75-1.27*(LOG10(FC7)) -F7 = 10.**(LOG10(FC7)/(1.+(LOG10(KR7)/NC7)**(2.))) -KMT07 = (K70*K7I)*F7/(K70+K7I) -FC8 = 0.41 -K80 = 3.2E-30*M*(TEMP/300.)**(-4.5) -K8I = 3.0E-11 -KR8 = K80/K8I -NC8 = 0.75-1.27*(LOG10(FC8)) -F8 = 10.**(LOG10(FC8)/(1.+(LOG10(KR8)/NC8)**(2.))) -KMT08 = (K80*K8I)*F8/(K80+K8I) -FC9 = 0.4 -K90 = 1.4E-31*M*(TEMP/300.)**(-3.1) -K9I = 4.0E-12 -KR9 = K90/K9I -NC9 = 0.75-1.27*(LOG10(FC9)) -F9 = 10.**(LOG10(FC9)/(1.+(LOG10(KR9)/NC9)**(2.))) -KMT09 = (K90*K9I)*F9/(K90+K9I) -FC10 = 0.4 -K100 = 4.10E-05*M*EXP(-10650./TEMP) -K10I = 6.0E+15*EXP(-11170./TEMP) -KR10 = K100/K10I -NC10 = 0.75-1.27*(LOG10(FC10)) -F10 = 10.**(LOG10(FC10)/(1.+(LOG10(KR10)/NC10)**(2.))) -KMT10 = (K100*K10I)*F10/(K100+K10I) -K3 = 6.50E-34*EXP(1335./TEMP) -K4 = 2.70E-17*EXP(2199./TEMP) -K1 = 2.40E-14*EXP(460./TEMP) -K2 = (K3*M)/(1.+(K3*M/K4)) -KMT11 = K1 + K2 -FC12 = 0.53 -K120 = 2.5E-31*M*(TEMP/300.)**(-2.6) -K12I = 2.0E-12 -KR12 = K120/K12I -NC12 = 0.75-1.27*(LOG10(FC12)) -F12 = 10.**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**(2.))) -KMT12 = (K120*K12I*F12)/(K120+K12I) -FC13 = 0.36 -K130 = 2.5E-30*M*(TEMP/300.)**(-5.5) -K13I = 1.8E-11 -KR13 = K130/K13I -NC13 = 0.75-1.27*(LOG10(FC13)) -F13 = 10.**(LOG10(FC13)/(1.+(LOG10(KR13)/NC13)**(2.))) -KMT13 = (K130*K13I)*F13/(K130+K13I) -FC14 = 0.36 -K140 = 9.0E-5*EXP(-9690./TEMP)*M -K14I = 1.1E+16*EXP(-10560./TEMP) -KR14 = K140/K14I -NC14 = 0.75-1.27*(LOG10(FC14)) -F14 = 10.**(LOG10(FC14)/(1.+(LOG10(KR14)/NC14)**(2.))) -KMT14 = (K140*K14I)*F14/(K140+K14I) -J(1) = 6.073E-05*(cos(zenith)**1.743)*exp(-0.474*(1./cos(zenith))) {MCM J=1.} -J(2) = 4.775E-04*(cos(zenith)**0.298)*exp(-0.08*(1./cos(zenith))) {MCM J=2.} -J(3) = 1.041E-05*(cos(zenith)**0.723)*exp(-0.279*(1./cos(zenith))) {MCM J=3.} -J(4) = 1.165E-02*(cos(zenith)**0.244)*exp(-0.267*(1./cos(zenith))) {MCM J=4.} -J(5) = 2.485E-02*(cos(zenith)**0.168)*exp(-0.108*(1./cos(zenith))) {MCM J=5.} -J(6) = 1.747E-01*(cos(zenith)**0.155)*exp(-0.125*(1./cos(zenith))) {MCM J=6.} -J(7) = 2.644E-03*(cos(zenith)**0.261)*exp(-0.288*(1./cos(zenith))) {MCM J=7.} -J(8) = 9.312E-07*(cos(zenith)**1.23)*exp(-0.307*(1./cos(zenith))) {MCM J=8.} -J(9) = 4.642E-05*(cos(zenith)**0.762)*exp(-0.353*(1./cos(zenith))) {MCM J=11.} -J(10) = 6.853E-05*(cos(zenith)**0.477)*exp(-0.323*(1./cos(zenith))) {MCM J=12.} -J(11) = 2.792E-05*(cos(zenith)**0.805)*exp(-0.338*(1./cos(zenith))) {MCM J=15.} -J(12) = 7.992E-07*(cos(zenith)**1.578)*exp(-0.271*(1./cos(zenith))) {MCM J=21.} -J(13) = 5.804E-06*(cos(zenith)**1.092)*exp(-0.377*(1./cos(zenith))) {MCM J=22.} -J(14) = 6.845E-05*(cos(zenith)**0.13)*exp(-0.201*(1./cos(zenith))) {MCM J=31.} -J(15) = 1.032E-05*(cos(zenith)**0.13)*exp(-0.201*(1./cos(zenith))) {MCM J=32.} -J(16) = 3.802E-05*(cos(zenith)**0.644)*exp(-0.312*(1./cos(zenith))) {MCM J=33.} -J(17) = 1.537E-04*(cos(zenith)**0.17)*exp(-0.208*(1./cos(zenith))) {MCM J=34.} -J(18) = 3.326E-04*(cos(zenith)**0.148)*exp(-0.215*(1./cos(zenith))) {MCM J=35.} -J(19) = 7.649E-06*(cos(zenith)**0.682)*exp(-0.279*(1./cos(zenith))) {MCM J=41.} -J(20) = 1.588E-06*(cos(zenith)**1.154)*exp(-0.318*(1./cos(zenith))) {MCM J=51.} -J(21) = 2.485E-06*(cos(zenith)**1.196)*exp(-0.328*(1./cos(zenith))) {MCM J=53.} -J(22) = 4.095E-06*(cos(zenith)**1.111)*exp(-0.316*(1./cos(zenith))) {MCM J=54.} -J(23) = 1.135E-05*(cos(zenith)**0.974)*exp(-0.309*(1./cos(zenith))) {MCM J=55.} -J(24) = 4.365E-05*(cos(zenith)**1.089)*exp(-0.323*(1./cos(zenith))) {MCM J=56.} -#ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS - {1 } O = O3 : 5.6E-34*N2*(TEMP/300.)**(-2.6)*O2+6.0E-34*O2*(TEMP/300.)**(-2.6)*O2 ; - {2 } O + O3 = 2O2 : 8.0E-12*EXP(-2060./TEMP) ; - {3 } NO + O = NO2 : KMT01 ; - {4 } NO2 + O = NO : 5.5E-12*EXP(188./TEMP) ; - {5 } NO2 + O = NO3 : KMT02 ; - {6 } O1D = O : 3.2E-11*EXP(67./TEMP)*O2+2.0E-11*EXP(130./TEMP)*N2 ; - {7 } NO + O3 = NO2 : 1.4E-12*EXP(-1310./TEMP) ; - {8 } NO2 + O3 = NO3 : 1.4E-13*EXP(-2470./TEMP) ; - {9 } NO + NO = NO2 + NO2 : 3.3E-39*EXP(530./TEMP)*O2 ; - {10 } NO + NO3 = NO2 + NO2 : 1.8E-11*EXP(110./TEMP) ; - {11 } NO2 + NO3 = NO + NO2 : 4.50E-14*EXP(-1260./TEMP) ; - {12 } NO2 + NO3 = N2O5 : KMT03 ; - {13 } O1D = OH + OH : 2.14E-10*C(ind_H2O) ; - {14 } O3 + OH = HO2 : 1.70E-12*EXP(-940./TEMP) ; - {15 } H2 + OH = HO2 : 7.7E-12*EXP(-2100./TEMP) ; - {16 } CO + OH = HO2 : KMT05 ; - {17 } H2O2 + OH = HO2 : 2.9E-12*EXP(-160./TEMP) ; - {18 } HO2 + O3 = OH : 2.03E-16*(TEMP/300.)**(4.57)*EXP(693./TEMP) ; - {19 } HO2 + OH = H2O + O2 : 4.8E-11*EXP(250./TEMP) ; - {20 } HO2 + HO2 = H2O2 : 2.20E-13*KMT06*EXP(600./TEMP)+1.90E-33*M*KMT06*EXP(980./TEMP) ; - {21 } NO + OH = HONO : KMT07 ; - {22 } NO2 + OH = HNO3 : KMT08 ; - {23 } NO3 + OH = HO2 + NO2 : 2.0E-11 ; - {24 } HO2 + NO = NO2 + OH : 3.45E-12*EXP(270./TEMP) ; - {25 } HO2 + NO2 = HO2NO2 : KMT09 ; - {26 } HO2NO2 + OH = NO2 : 3.2E-13*EXP(690./TEMP)*1.0 ; - {27 } HO2 + NO3 = NO2 + OH : 4.0E-12 ; - {28 } HONO + OH = NO2 : 2.5E-12*EXP(260./TEMP) ; - {29 } HNO3 + OH = NO3 : KMT11 ; - {30 } O + SO2 = SO3 : 4.0E-32*EXP(-1000./TEMP)*M ; - {31 } OH + SO2 = HSO3 : KMT12 ; - {32 } HSO3 = HO2 + SO3 : 1.3E-12*EXP(-330./TEMP)*O2 ; - {33 } HNO3 = NA : 6.00E-06 ; - {34 } N2O5 = NA + NA : 4.00E-04 ; - {35 } SO3 = SA : 1.20E-15*C(ind_H2O) ; - {36 } O3 + hv = O1D : J(1) ; - {37 } O3 + hv = O : J(2) ; - {38 } H2O2 + hv = OH + OH : J(3) ; - {39 } NO2 + hv = NO + O : J(4) ; - {40 } NO3 + hv = NO : J(5) ; - {41 } NO3 + hv = NO2 + O : J(6) ; - {42 } HONO + hv = NO + OH : J(7) ; - {43 } HNO3 + hv = NO2 + OH : J(8) ; - {44 } N2O5 = NO2 + NO3 : KMT04 ; - {45 } HO2NO2 = HO2 + NO2 : KMT10 ; - {46 } CH4 + OH = CH3O2 : 1.85E-12*EXP(-1690./TEMP) ; - {47 } CH3O2 + NO = CH3O + NO2 : 2.3E-12*EXP(360./TEMP)*0.999 ; - {48 } CH3O2 + NO = CH3NO3 : 2.3E-12*EXP(360./TEMP)*0.001 ; - {49 } CH3O = HCHO + HO2 : 7.2E-14*EXP(-1080./TEMP)*O2 ; - {50 } CH3O2 + NO2 = CH3O2NO2 : KMT13 ; - {51 } CH3O2NO2 = CH3O2 + NO2 : KMT14 ; - {52 } CH3O2 + NO3 = CH3O + NO2 : 1.2E-12 ; - {53 } CH3O2 + HO2 = CH3OOH : 3.8E-13*EXP(780./TEMP)*(1.-1./(1.+498.*EXP(-1160./TEMP))) ; - {54 } CH3O2 = CH3O : 2.*KCH3O2*RO2*7.18*EXP(-885./TEMP) ; - {55 } CH3O2 = HCHO : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; - {56 } CH3O2 = CH3OH : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; - {57 } CH3NO3 + OH = HCHO + NO2 : 4.0E-13*EXP(-845./TEMP) ; - {58 } CH3NO3 + hv = CH3O + NO2 : J(20) ; - {59 } CH3OOH + OH = CH3O2 : 5.3E-12*EXP(190./TEMP)*0.6 ; - {60 } CH3OOH + OH = HCHO + OH : 5.3E-12*EXP(190./TEMP)*0.4 ; - {61 } CH3OOH + hv = CH3O + OH : J(19) ; - {62 } CO23C4CHO + hv = BIACETO2 + CO + HO2 : J(11) ; - {63 } CO23C4CHO + hv = CH3CO3 + HCOCH2CO3 : J(18) ; - {64 } CO23C4CHO + OH = CO23C4CO3 : 6.65E-11 ; - {65 } CO23C4CHO + NO3 = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; - {66 } CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; - {67 } CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; - {68 } C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; - {69 } CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; - {70 } CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; - {71 } CO23C4CO3 = BIACETO2 : 1.00E-11*RO2 ; - {72 } C5PAN9 + OH = CO + CO23C3CHO + NO2 : 3.12E-13 ; - {73 } CO23C4CO3H + hv = BIACETO2 + OH : J(19)+J(11) ; - {74 } CO23C4CO3H + OH = CO23C4CO3 : 4.23E-12 ; - {75 } HCOCH2CHO + hv = CO + HCOCH2O2 + HO2 : J(11)*2. ; - {76 } HCOCH2CHO + OH = HCOCH2CO3 : 4.29E-11 ; - {77 } HCOCH2CHO + NO3 = HCOCH2CO3 + HNO3 : 2.*KNO3AL*2.4 ; - {78 } HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; - {79 } HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; - {80 } C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; - {81 } HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; - {82 } HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; - {83 } HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; - {84 } HCOCH2CO3 = HCOCH2O2 : 1.00E-11*0.7*RO2 ; - {85 } HCOCH2CO3 = HCOCH2CO2H : 1.00E-11*0.3*RO2 ; - {86 } C3PAN2 + OH = CO + GLYOX + NO2 : 2.10E-11 ; - {87 } HCOCH2CO3H + OH = HCOCH2CO3 : 2.49E-11 ; - {88 } HCOCH2CO3H + hv = HCOCH2O2 + OH : J(19)+J(11) ; - {89 } HCOCH2CO2H + OH = HCOCH2O2 : 2.14E-11 ; - {90 } HCOCH2CO2H + hv = HCOCH2O2 + HO2 : J(11) ; - {91 } BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; - {92 } BIACETO = CH3CO3 + CO + HCHO : KDEC ; - {93 } BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; - {94 } BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; - {95 } BIACETO2 = BIACETO : 2.00E-12*0.6*RO2 ; - {96 } BIACETO2 = BIACETOH : 2.00E-12*0.2*RO2 ; - {97 } BIACETO2 = CO23C3CHO : 2.00E-12*0.2*RO2 ; - {98 } BIACETOOH + OH = CO23C3CHO + OH : 5.99E-12 ; - {99 } BIACETOOH + OH = BIACETO2 : 1.90E-12*EXP(190./TEMP) ; - {100 } BIACETOOH + hv = BIACETO + OH : J(19)+J(18) ; - {101 } BIACETOH + OH = CO23C3CHO + HO2 : 2.69E-12 ; - {102 } BIACETOH + hv = CH3CO3 + HOCH2CO3 : J(18) ; - {103 } CO23C3CHO + OH = CH3CO3 + CO + CO : 1.23E-11 ; - {104 } CO23C3CHO + NO3 = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; - {105 } CH4 + CL = CH3O2 : 6.6E-12*EXP(-1240./TEMP) ; - {106 } HOCH2CHO + OH = HOCH2CO3 : 1.00E-11*0.800 ; - {107 } HOCH2CHO + OH = GLYOX + HO2 : 1.00E-11*0.200 ; - {108 } HOCH2CHO + hv = CO + HCHO + HO2 + HO2 : J(11) ; - {109 } HOCH2CHO + NO3 = HNO3 + HOCH2CO3 : KNO3AL ; - {110 } HOCH2CO3 + NO2 = PHAN : KFPAN ; - {111 } PHAN = HOCH2CO3 + NO2 : KBPAN ; - {112 } HOCH2CO3 + NO = HCHO + HO2 + NO2 : KAPNO ; - {113 } HOCH2CO3 + NO3 = HCHO + HO2 + NO2 : KRO2NO3*1.74 ; - {114 } HO2 + HOCH2CO3 = HOCH2CO3H : KAPHO2*0.41 ; - {115 } HO2 + HOCH2CO3 = HOCH2CO2H + O3 : KAPHO2*0.15 ; - {116 } HOCH2CO3 = HCHO + HO2 : 1.00E-11*0.7*RO2 ; - {117 } HOCH2CO3 = HOCH2CO2H : 1.00E-11*0.3*RO2 ; - {118 } HOCH2CO2H + OH = HCHO + HO2 : 2.73E-12 ; - {119 } HOCH2CO3H + hv = HCHO + HO2 + OH : J(19) ; - {120 } HOCH2CO3H + OH = HOCH2CO3 : 6.19E-12 ; - {121 } ACETOL + OH = HO2 + MGLYOX : 1.6E-12*EXP(305./TEMP) ; - {122 } ACETOL + hv = CH3CO3 + HCHO + HO2 : J(13) ; - {123 } CH3O2 + HO2 = HCHO : 3.8E-13*EXP(780./TEMP)*(1./(1.+498.*EXP(-1160./TEMP))) ; - {124 } CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36E-13*EXP(1250./TEMP)*0.15 ; - {125 } GLYOX + hv = CO + CO + H2 : J(14) ; - {126 } GLYOX + hv = CO + HCHO : J(15) ; - {127 } GLYOX + hv = CO + CO + HO2 + HO2 : J(16) ; - {128 } GLYOX + OH = HCOCO : 3.1E-12*EXP(340./TEMP) ; - {129 } GLYOX + NO3 = HCOCO + HNO3 : KNO3AL ; - {130 } HCOCO3 + NO = CO + HO2 + NO2 : KAPNO ; - {131 } MGLYOX + hv = CH3CO3 + CO + HO2 : J(17) ; - {132 } MGLYOX + OH = CH3CO3 + CO : 1.9E-12*EXP(575./TEMP) ; - {133 } MGLYOX + NO3 = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; - {134 } HCOCO3 + NO2 = CO + HO2 + NO3 : KFPAN ; - {135 } HCOCO3 + NO3 = CO + HO2 + NO2 : KRO2NO3*1.74 ; - {136 } HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; - {137 } HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; - {138 } HCOCO3 = CO + HO2 : 1.00E-11*0.7*RO2 ; - {139 } HCOCO3 = HCOCO2H : 1.00E-11*0.3*RO2 ; - {140 } HCOCO3H + OH = HCOCO3 : 1.58E-11 ; - {141 } HCOCO3H + hv = CO + HO2 + OH : J(19)+J(11) ; - {142 } HCOCO2H + OH = CO + HO2 : 1.23E-11 ; - {143 } HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; - {144 } HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; - {145 } HMVKAO = HCHO + HO2 + MGLYOX : KDEC ; - {146 } HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; - {147 } HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; - {148 } HMVKAO2 = HMVKAO : 2.00E-12*0.6*RO2 ; - {149 } HMVKAO2 = HO12CO3C4 : 2.00E-12*0.2*RO2 ; - {150 } HMVKAO2 = CO2H3CHO : 2.00E-12*0.2*RO2 ; - {151 } HMVKANO3 + OH = CO2H3CHO + NO2 : 2.23E-12 ; - {152 } HMVKAOOH + OH = CO2H3CHO + OH : 5.77E-11 ; - {153 } HMVKAOOH + hv = HMVKAO + OH : J(19) ; - {154 } HO12CO3C4 + OH = BIACETOH + HO2 : 1.88E-11 ; - {155 } HO12CO3C4 + hv = CH3CO3 + HO2 + HOCH2CHO : J(13) ; - {156 } CO2H3CHO + hv = CO + HO2 + HO2 + MGLYOX : J(11) ; - {157 } CO2H3CHO + OH = CO2H3CO3 : 2.45E-11 ; - {158 } CO2H3CHO + NO3 = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; - {159 } CO2H3CO3 + NO = HO2 + MGLYOX + NO2 : KAPNO ; - {160 } CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; - {161 } C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; - {162 } CO2H3CO3 + NO3 = HO2 + MGLYOX + NO2 : KRO2NO3*1.74 ; - {163 } CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; - {164 } CO2H3CO3 = HO2 + MGLYOX : 1.00E-11*RO2 ; - {165 } C4PAN6 + OH = CO + MGLYOX + NO2 : 3.74E-12 ; - {166 } CO2H3CO3H + OH = CO2H3CO3 : 7.34E-12 ; - {167 } CO2H3CO3H + hv = HO2 + MGLYOX + OH : J(19) ; - {168 } CO2H3CO3H + hv = CH3CO3 + HCOCO3H + HO2 : J(13) ; - {169 } HCHO + OH = CO + HO2 : 5.4E-12*EXP(135./TEMP) ; - {170 } HCHO + hv = CO + HO2 + HO2 : J(9) ; - {171 } HCHO + hv = CO + H2 : J(10) ; - {172 } HCHO + NO3 = CO + HNO3 + HO2 : 5.5E-16 ; - {173 } CH3CO3 + NO = CH3O2 + NO2 : 7.5E-12*EXP(290./TEMP) ; - {174 } CH3CO3 + NO2 = PAN : KFPAN ; - {175 } PAN = CH3CO3 + NO2 : KBPAN ; - {176 } CH3CO3 + NO3 = CH3O2 + NO2 : 4.0E-12 ; - {177 } CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; - {178 } CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; - {179 } CH3CO3 = CH3O2 : 1.00E-11*0.7*RO2 ; - {180 } CH3CO3 = CH3CO2H : 1.00E-11*0.3*RO2 ; - {181 } OH + PAN = CO + HCHO + NO2 : 3.E-14 ; - {182 } CH3CO3H + hv = CH3O2 + OH : J(19) ; - {183 } CH3CO3H + OH = CH3CO3 : 3.70E-12 ; - {184 } HCOCH2O2 + NO = HCOCH2O + NO2 : KRO2NO ; - {185 } HCOCH2O = CO + HCHO + HO2 : KDEC ; - {186 } HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; - {187 } HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; - {188 } HCOCH2O2 = HCOCH2O : 2.00E-12*0.6*RO2 ; - {189 } HCOCH2O2 = GLYOX : 2.00E-12*0.2*RO2 ; - {190 } HCOCH2O2 = HOCH2CHO : 2.00E-12*0.2*RO2 ; - {191 } HCOCH2OOH + hv = HCOCH2O + OH : J(19) ; - {192 } HCOCH2OOH + hv = CO + HCHO + HO2 + OH : J(11) ; - {193 } HCOCH2OOH + OH = HCOCH2O2 : 1.90E-12*EXP(190./TEMP) ; - {194 } HCOCH2OOH + OH = GLYOX + OH : 2.91E-11 ; - {195 } CH3COCH3 + hv = CH3CO3 + CH3O2 : J(12) ; - {196 } CH3COCH3 + OH = CH3COCH2O2 : 8.8E-12*EXP(-1320./TEMP) + 1.7E-14*EXP(423./TEMP) ; - {197 } CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; - {198 } CH3COCH2O = CH3CO3 + HCHO : KDEC ; - {199 } CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; - {200 } CH3COCH2O2 + HO2 = HYPERACET : 1.36E-13*EXP(1250./TEMP)*0.85 ; - {201 } CH3COCH2O2 = CH3COCH2O : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.6 ; - {202 } CH3COCH2O2 = MGLYOX : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; - {203 } CH3COCH2O2 = ACETOL : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; - {204 } HYPERACET + OH = CH3COCH2O2 : 1.90E-12*EXP(190./TEMP) ; - {205 } HYPERACET + OH = MGLYOX + OH : 8.39E-12 ; - {206 } HYPERACET + hv = CH3COCH2O + OH : J(19) ; - {207 } HYPERACET + hv = CH3CO3 + HCHO + OH : J(13) ; - {208 } CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; - {209 } CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; - {210 } CHOC3COO = HCHO + HCOCH2CO3 : KDEC ; - {211 } CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; - {212 } CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; - {213 } CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; - {214 } CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; - {215 } CHOC3COCO3 = CHOC3COO2 : 1.00E-11*RO2 ; - {216 } CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; - {217 } CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; - {218 } CHOC3COO2 = CHOC3COO : 2.00E-12*RO2 ; - {219 } CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19E-11 ; - {220 } CHOC3COOOH + OH = CHOC3COCO3 : 7.55E-11 ; - {221 } CHOC3COOOH + hv = CHOC3COO2 + OH : J(19)+J(13)+J(11) ; - {222 } C413COOOH + OH = CHOC3COO2 : 8.33E-11 ; - {223 } C413COOOH + hv = CHOC3COO + OH : J(19)+J(13)+J(11) ; - {224 } C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; - {225 } CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; - {226 } CHOCOCH2O = HCHO + HCOCO : KDEC ; - {227 } C312COCO3 + NO2 = C312COPAN : KFPAN ; - {228 } C312COPAN = C312COCO3 + NO2 : KBPAN ; - {229 } C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; - {230 } C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; - {231 } C312COCO3 = CHOCOCH2O2 : 1.00E-11*RO2 ; - {232 } CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; - {233 } CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; - {234 } CHOCOCH2O2 = CHOCOCH2O : 2.00E-12*RO2 ; - {235 } C312COPAN + OH = C33CO + CO + NO2 : 1.27E-11 ; - {236 } C312COCO3H + OH = C312COCO3 : 1.63E-11 ; - {237 } C312COCO3H + hv = CHOCOCH2O2 + OH : J(19)+J(17) ; - {238 } ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41E-11 ; - {239 } ALCOCH2OOH + hv = CHOCOCH2O + OH : J(19)+J(17) ; - {240 } CH3OH + OH = HCHO + HO2 : 2.85E-12*EXP(-345./TEMP) ; - {241 } C4CODIAL + hv = CHOCOCH2O2 + CO + HO2 : J(11) ; - {242 } C4CODIAL + hv = CO + HCOCH2CO3 + HO2 : J(17) ; - {243 } C4CODIAL + OH = C312COCO3 : 3.39E-11 ; - {244 } C4CODIAL + NO3 = C312COCO3 + HNO3 : 2.*KNO3AL*4.0 ; - {245 } CH3CO2H + OH = CH3O2 : 8.00E-13 ; - {246 } H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44E-11 ; - {247 } H1CO23CHO + hv = CO + CO + HO2 + HOCH2CO3 : J(17)+J(18) ; -# note that branching ratios here are reduced to allow space -# for the branching ration of APINENE+OH in the PRAM scheme - {248 } APINENE + OH = APINAO2 : 1.2E-11*EXP(440./TEMP)*0.5577 ; - {249 } APINENE + OH = APINBO2 : 1.2E-11*EXP(440./TEMP)*0.344 ; - {250 } APINENE + OH = APINCO2 : 1.2E-11*EXP(440./TEMP)*0.073125 ; - {251 } APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; - {252 } APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; - {253 } APINAO = HO2 + PINAL : KDEC ; - {254 } APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; - {255 } APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; - {256 } APINAO2 = APINAO : 9.20E-14*RO2*0.7 ; - {257 } APINAO2 = APINBOH : 9.20E-14*RO2*0.3 ; - {258 } APINANO3 + OH = NO2 + PINAL : 5.50E-12 ; - {259 } APINAOOH + hv = APINAO + OH : J(19) ; - {260 } APINAOOH + OH = APINAO2 : 1.83E-11 ; - {261 } PINAL + hv = C96O2 + CO + HO2 : J(11) ; - {262 } OH + PINAL = C96CO3 : 5.2E-12*EXP(600./TEMP)*0.772 ; - {263 } OH + PINAL = PINALO2 : 5.2E-12*EXP(600./TEMP)*0.228 ; - {264 } NO3 + PINAL = C96CO3 + HNO3 : 2.0E-14 ; - {265 } C96CO3 + NO = C96O2 + NO2 : KAPNO ; - {266 } C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; - {267 } C96O2 + NO = C96NO3 : KRO2NO*0.157 ; - {268 } C96O = C97O2 : 4.20E+10*EXP(-3523./TEMP) ; - {269 } C97O2 + NO = C97O + NO2 : KRO2NO ; - {270 } C97O = C98O2 : KDEC ; - {271 } C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; - {272 } C98O2 + NO = C98NO3 : KRO2NO*0.118 ; - {273 } C98O = C614O2 + CH3COCH3 : KDEC ; - {274 } C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; - {275 } C614O2 + NO = C614NO3 : KRO2NO*0.098 ; - {276 } C614O = CO23C4CHO + HCHO + HO2 : KDEC ; - {277 } NO + PINALO2 = NO2 + PINALO : KRO2NO*0.950 ; - {278 } NO + PINALO2 = PINALNO3 : KRO2NO*0.050 ; - {279 } PINALO = C106O2 : KDEC ; - {280 } C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; - {281 } C106O2 + NO = C106NO3 : KRO2NO*0.125 ; - {282 } C106O = C716O2 + CH3COCH3 : KDEC ; - {283 } C716O2 + NO = C716O + NO2 : KRO2NO ; - {284 } C716O = CH3CO3 + CO13C4CHO : KDEC ; - {285 } C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; - {286 } C96CO3 + NO2 = C10PAN2 : KFPAN ; - {287 } C10PAN2 = C96CO3 + NO2 : KBPAN ; - {288 } C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; - {289 } C96CO3 + HO2 = O3 + PINONIC : KAPHO2*0.15 ; - {290 } C96CO3 = C96O2 : 1.00E-11*0.7*RO2 ; - {291 } C96CO3 = PINONIC : 1.00E-11*0.3*RO2 ; - {292 } C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; - {293 } C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; - {294 } C96O2 = C96O : 1.30E-12*0.6*RO2 ; - {295 } C96O2 = C96OH : 1.30E-12*0.2*RO2 ; - {296 } C96O2 = NORPINAL : 1.30E-12*0.2*RO2 ; - {297 } C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; - {298 } C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; - {299 } C97O2 = C97O : 6.70E-15*0.7*RO2 ; - {300 } C97O2 = C97OH : 6.70E-15*0.3*RO2 ; - {301 } C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; - {302 } C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; - {303 } C98O2 = C98O : 6.70E-15*0.7*RO2 ; - {304 } C98O2 = C98OH : 6.70E-15*0.3*RO2 ; - {305 } C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; - {306 } C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; - {307 } C614O2 = C614O : 8.80E-13*0.6*RO2 ; - {308 } C614O2 = C614OH : 8.80E-13*0.2*RO2 ; - {309 } C614O2 = C614CO : 8.80E-13*0.2*RO2 ; - {310 } NO3 + PINALO2 = NO2 + PINALO : KRO2NO3 ; - {311 } HO2 + PINALO2 = PINALOOH : KRO2HO2*0.914 ; - {312 } PINALO2 = PINALO : 6.70E-15*0.7*RO2 ; - {313 } PINALO2 = PINALOH : 6.70E-15*0.3*RO2 ; - {314 } C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; - {315 } C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; - {316 } C106O2 = C106O : 6.70E-15*0.7*RO2 ; - {317 } C106O2 = C106OH : 6.70E-15*0.3*RO2 ; - {318 } C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; - {319 } C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; - {320 } C716O2 = C716O : 8.80E-13*0.6*RO2 ; - {321 } C716O2 = C716OH : 8.80E-13*0.2*RO2 ; - {322 } C716O2 = CO235C6CHO : 8.80E-13*0.2*RO2 ; - {323 } C96NO3 + hv = C96O + NO2 : J(21)+J(13) ; - {324 } C96NO3 + OH = NO2 + NORPINAL : 2.88E-12 ; - {325 } C98NO3 + hv = C98O + NO2 : J(23)+J(18) ; - {326 } C98NO3 + OH = C614CO + CH3COCH3 + NO2 : 5.37E-12 ; - {327 } C614NO3 + hv = C614O + NO2 : J(18) ; - {328 } C614NO3 + OH = C614CO + NO2 : 71.11E-12 ; - {329 } PINALNO3 + hv = NO2 + PINALO : J(23)+J(11) ; - {330 } OH + PINALNO3 = CH3COCH3 + CO235C6CHO + NO2 : 2.25E-11 ; - {331 } C106NO3 + hv = C106O + NO2 : J(23)+J(11) ; - {332 } C106NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 7.03E-11 ; - {333 } C10PAN2 + OH = CO + NO2 + NORPINAL : 3.66E-12 ; - {334 } PERPINONIC + hv = C96O2 + OH : J(19)+J(13) ; - {335 } OH + PERPINONIC = C96CO3 : 9.73E-12 ; - {336 } C96OOH + hv = C96O + OH : J(19)+J(13) ; - {337 } C96OOH + OH = C96O2 : 1.90E-12*EXP(190./TEMP) ; - {338 } C96OOH + OH = NORPINAL + OH : 1.30E-11 ; - {339 } C97OOH + hv = C97O + OH : J(19)+J(13) ; - {340 } C97OOH + OH = C97O2 : 1.05E-11 ; - {341 } C98OOH + hv = C98O + OH : J(19)+J(18) ; - {342 } C98OOH + OH = C98O2 : 2.05E-11 ; - {343 } C614OOH + hv = C614O + OH : J(19)+J(18) ; - {344 } C614OOH + OH = C614CO + OH : 8.69E-11 ; - {345 } PINALOOH + hv = OH + PINALO : J(19)+J(11) ; - {346 } OH + PINALOOH = PINALO2 : 2.75E-11 ; - {347 } C106OOH + hv = C106O + OH : J(19)+J(11) ; - {348 } C106OOH + OH = C106O2 : 8.01E-11 ; - {349 } C716OOH + hv = C716O + OH : J(19)+J(11) ; - {350 } C716OOH + OH = CO235C6CHO + OH : 1.20E-10 ; - {351 } PINONIC + hv = C96O2 + HO2 : J(13) ; - {352 } OH + PINONIC = C96O2 : 6.65E-12 ; - {353 } C96OH + hv = C96O + HO2 : J(13) ; - {354 } C96OH + OH = HO2 + NORPINAL : 7.67E-12 ; - {355 } C97OH + hv = C97O + HO2 : J(13) ; - {356 } C97OH + OH = C97O : 7.20E-12 ; - {357 } C98OH + hv = C98O + HO2 : J(18) ; - {358 } C98OH + OH = C98O : 1.69E-11 ; - {359 } C614OH + hv = C614O + HO2 : J(18) ; - {360 } C614OH + OH = C614CO + HO2 : 3.78E-11 ; - {361 } PINALOH + hv = HO2 + PINALO : J(13) ; - {362 } OH + PINALOH = PINALO : 2.41E-11 ; - {363 } C106OH + hv = C106O + HO2 : J(11) ; - {364 } C106OH + OH = C106O : 7.66E-11 ; - {365 } C716OH + hv = CO + H3C25C6O2 + HO2 : J(11) ; - {366 } C716OH + OH = CO235C6CHO + HO2 : 8.92E-11*0.232 ; - {367 } C716OH + OH = H3C25C6CO3 : 8.92E-11*0.768 ; - {368 } C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; - {369 } H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; - {370 } H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; - {371 } H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; - {372 } H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; - {373 } H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; - {374 } H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; - {375 } H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; - {376 } H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; - {377 } H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; - {378 } H3C2C4CO3 = HMVKAO2 : 1.00E-11*RO2*0.7 ; - {379 } H3C2C4CO3 = H3C2C4CO2H : 1.00E-11*RO2*0.3 ; - {380 } H3C25C6PAN + OH = CO + H3C25C5CHO + NO2 : 2.29E-11 ; - {381 } H3C25CCO3H + hv = H3C25C6O2 + OH : J(19)+J(13)*2. ; - {382 } H3C25CCO3H + OH = H3C25C6CO3 : 2.70E-11 ; - {383 } H3C25CCO2H + hv = H3C25C6O2 + HO2 : J(13)*2. ; - {384 } H3C25CCO2H + OH = H3C25C6O2 : 2.39E-11 ; - {385 } H3C25C6OOH + hv = H3C25C6O + OH : J(19)+J(13)*2. ; - {386 } H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23E-11 ; - {387 } H3C25C6OH + hv = HMVKAO2 + HOCH2CO3 : J(13)*2. ; - {388 } H3C25C6OH + OH = C614CO + HO2 : 2.54E-11*0.890 ; - {389 } H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54E-11*0.110 ; - {390 } H3C25C5CHO + hv = CO + H3C2C4CO3 + HO2 : J(17) ; - {391 } H3C25C5CHO + OH = CO + H3C2C4CO3 : 3.55E-11 ; - {392 } H3C2C4PAN + OH = CO + CO2H3CHO + NO2 : 7.60E-12 ; - {393 } H3C2C4CO3H + hv = HMVKAO2 + OH : J(19)+J(13) ; - {394 } H3C2C4CO3H + OH = H3C2C4CO3 : 2.65E-11 ; - {395 } H3C2C4CO2H + hv = HMVKAO2 + HO2 : J(13) ; - {396 } H3C2C4CO2H + OH = HMVKAO2 : 2.34E-11 ; - {397 } H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; - {398 } H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; - {399 } H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; - {400 } H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; - {401 } H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; - {402 } H3C25C6CO3 = H3C25C6O2 : 1.00E-11*RO2*0.7 ; - {403 } H3C25C6CO3 = H3C25CCO2H : 1.00E-11*RO2*0.3 ; - {404 } H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; - {405 } H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; - {406 } H3C25C6O2 = H3C25C6O : 2.00E-12*RO2*0.6 ; - {407 } H3C25C6O2 = H3C25C6OH : 2.00E-12*RO2*0.2 ; - {408 } H3C25C6O2 = H3C25C5CHO : 2.00E-12*RO2*0.2 ; - {409 } NORPINAL + hv = C85O2 + CO + HO2 : J(11) ; - {410 } NORPINAL + OH = C85CO3 : 2.64E-11 ; - {411 } NO3 + NORPINAL = C85CO3 + HNO3 : KNO3AL*8.5 ; - {412 } C85CO3 + NO = C85O2 + NO2 : KAPNO ; - {413 } C85O2 + NO = C85O + NO2 : KRO2NO ; - {414 } C85O = C86O2 : KDEC ; - {415 } C86O2 + NO = C86O + NO2 : KRO2NO ; - {416 } C86O = C511O2 + CH3COCH3 : KDEC ; - {417 } C511O2 + NO = C511O + NO2 : KRO2NO ; - {418 } C511O = CH3CO3 + HCOCH2CHO : KDEC ; - {419 } C614CO + hv = BIACETO2 + HOCH2CO3 : J(13) ; - {420 } C614CO + OH = CO235C5CHO + HO2 : 3.22E-12 ; - {421 } CO235C5CHO + hv = CO + CO23C4CO3 + HO2 : J(17) ; - {422 } CO235C5CHO + OH = CO + CO23C4CO3 : 1.33E-11 ; - {423 } CO235C5CHO + NO3 = CO + CO23C4CO3 + HNO3 : KNO3AL*5.5 ; - {424 } CO235C6CHO + hv = CH3CO3 + CHOC3COCO3 : J(18) ; - {425 } CO235C6CHO + OH = CO235C6CO3 : 6.70E-11 ; - {426 } CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; - {427 } CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; - {428 } CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; - {429 } CO235C6O = CO23C4CO3 + HCHO : KDEC ; - {430 } C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; - {431 } C85CO3 + NO2 = C9PAN2 : KFPAN ; - {432 } C9PAN2 = C85CO3 + NO2 : KBPAN ; - {433 } C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; - {434 } C85CO3 = C85O2 : 1.00E-11*RO2 ; - {435 } C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; - {436 } C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; - {437 } C85O2 = C85O : 6.70E-15*RO2 ; - {438 } C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; - {439 } C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; - {440 } C86O2 = C86O : 6.70E-15*RO2 ; - {441 } C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; - {442 } C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; - {443 } C511O2 = C511O : 8.80E-13*RO2 ; - {444 } CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; - {445 } CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; - {446 } C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; - {447 } CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; - {448 } CO235C6CO3 = CO235C6O2 : 1.00E-11*RO2 ; - {449 } CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; - {450 } CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; - {451 } CO235C6O2 = CO235C6O : 2.00E-12*RO2 ; - {452 } C9PAN2 + OH = C85OOH + CO + NO2 : 6.60E-12 ; - {453 } C85CO3H + hv = C85O2 + OH : J(19)+J(13) ; - {454 } C85CO3H + OH = C85CO3 : 1.02E-11 ; - {455 } C85OOH + hv = C85O + OH : J(19)+J(13) ; - {456 } C85OOH + OH = C85O2 : 1.29E-11 ; - {457 } C86OOH + hv = C86O + OH : J(19)+J(11) ; - {458 } C86OOH + OH = C86O2 : 3.45E-11 ; - {459 } C511OOH + hv = C511O + OH : J(19)+J(11) ; - {460 } C511OOH + OH = C511O2 : 7.49E-11 ; - {461 } C7PAN3 + OH = CO + CO235C5CHO + NO2 : 8.83E-13 ; - {462 } C235C6CO3H + hv = CO235C6O2 + OH : J(19)+J(18) ; - {463 } C235C6CO3H + OH = CO235C6CO3 : 4.75E-12 ; - {464 } CO235C6OOH + hv = CO235C6O + OH : J(19)+J(18) ; - {465 } CO235C6OOH + OH = CO235C6O2 : 1.01E-11 ; - {466 } CO13C4CHO + hv = CHOC3COO2 + CO + HO2 : J(11)*2. ; - {467 } CO13C4CHO + OH = CHOC3COCO3 : 1.33E-10 ; - {468 } CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2.*KNO3AL*5.5 ; - {469 } APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; - {470 } APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; - {471 } APINBO = HO2 + PINAL : KDEC ; - {472 } APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; - {473 } APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; - {474 } APINBO2 = APINBO : 8.80E-13*RO2*0.6 ; - {475 } APINBO2 = APINBOH : 8.80E-13*RO2*0.2 ; - {476 } APINBO2 = APINBCO : 8.80E-13*RO2*0.2 ; - {477 } APINBNO3 + OH = APINBCO + NO2 : 3.64E-12 ; - {478 } APINBOOH + hv = APINBO + OH : J(19) ; - {479 } APINBOOH + OH = APINBCO + OH : 3.28E-11 ; - {480 } APINBOH + OH = APINBCO + HO2 : 1.49E-11 ; - {481 } APINBCO + OH = C96CO3 : 8.18E-12 ; - {482 } APINENE + NO3 = NAPINAO2 : 1.2E-12*EXP(490./TEMP)*0.65 ; - {483 } APINENE + NO3 = NAPINBO2 : 1.2E-12*EXP(490./TEMP)*0.35 ; - {484 } NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; - {485 } NAPINAO = NO2 + PINAL : KDEC ; - {486 } NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; - {487 } HO2 + NAPINAO2 = NAPINAOOH : KRO2HO2*0.914 ; - {488 } NAPINAO2 = NAPINAO : 6.70E-15*0.9*RO2 ; - {489 } NAPINAO2 = APINBNO3 : 6.70E-15*0.1*RO2 ; - {490 } NAPINAOOH + hv = NAPINAO + OH : J(19) ; - {491 } NAPINAOOH + OH = NAPINAO2 : 6.87E-12 ; - {492 } NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; - {493 } NAPINBO = NO2 + PINAL : 4.00E+05 ; - {494 } NAPINBO = HO2 + NC101CO : KROSEC*O2 ; - {495 } NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; - {496 } HO2 + NAPINBO2 = NAPINBOOH : KRO2HO2*0.914 ; - {497 } NAPINBO2 = NAPINBO : 2.50E-13*0.8*RO2 ; - {498 } NAPINBO2 = APINANO3 : 2.50E-13*0.1*RO2 ; - {499 } NAPINBO2 = NC101CO : 2.50E-13*0.1*RO2 ; - {500 } NAPINBOOH + hv = NAPINBO + OH : J(19) ; - {501 } NAPINBOOH + OH = NAPINBO2 : 1.90E-12*EXP(190./TEMP) ; - {502 } NAPINBOOH + OH = NC101CO + OH : 1.23E-11 ; - {503 } NC101CO + hv = C96CO3 + NO2 : J(23) ; - {504 } NC101CO + OH = NC101O2 : 5.55E-12 ; - {505 } NC101O2 + NO = NC101O + NO2 : KRO2NO ; - {506 } NC101O = NC102O2 : KDEC ; - {507 } NC102O2 + NO = NC102O + NO2 : KRO2NO ; - {508 } NC102O = CH3COCH3 + NC71O2 : KDEC ; - {509 } NC71O2 + NO = NC71O + NO2 : KRO2NO ; - {510 } NC71O = CO235C6CHO + NO2 : 4.00E+04 ; - {511 } NC71O = HO2 + NC71CO : KROSEC*O2 ; - {512 } NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; - {513 } HO2 + NC101O2 = NC101OOH : KRO2HO2*0.914 ; - {514 } NC101O2 = NC101O : 6.70E-15*RO2 ; - {515 } NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; - {516 } HO2 + NC102O2 = NC102OOH : KRO2HO2*0.914 ; - {517 } NC102O2 = NC102O : 6.70E-15*RO2 ; - {518 } NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; - {519 } HO2 + NC71O2 = NC71OOH : KRO2HO2*0.820 ; - {520 } NC71O2 = NC71O : 2.50E-13*RO2 ; - {521 } NC101OOH + hv = NC101O + OH : J(19) ; - {522 } NC101OOH + OH = NC101O2 : 5.94E-12 ; - {523 } NC102OOH + hv = NC102O + OH : J(19) ; - {524 } NC102OOH + OH = NC102O2 : 8.03E-12 ; - {525 } NC71OOH + hv = NC71O + OH : J(19) ; - {526 } NC71OOH + OH = NC71O2 : 3.25E-11 ; - {527 } NC71CO + hv = CO235C6CO3 + NO2 : J(23) ; - {528 } NC71CO + OH = NC72O2 : 1.25E-12 ; - {529 } NC72O2 + NO = NC72O + NO2 : KRO2NO ; - {530 } NC72O = NC61CO3 : KDEC ; - {531 } NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; - {532 } NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; - {533 } HO2 + NC72O2 = NC72OOH : KRO2HO2*0.820 ; - {534 } NC72O2 = NC72O : 8.80E-13*RO2 ; - {535 } NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; - {536 } NC61CO3 + NO2 = NC6PAN1 : KFPAN ; - {537 } NC6PAN1 = NC61CO3 + NO2 : KBPAN ; - {538 } HO2 + NC61CO3 = NC61CO3H : KAPHO2*0.56 ; - {539 } NC61CO3 = CO235C5CHO + NO2 : 1.00E-11*RO2 ; - {540 } NC72OOH + hv = NC72O + OH : J(19) ; - {541 } NC72OOH + OH = NC72O2 : 1.85E-11 ; - {542 } NC6PAN1 + OH = CO + CO235C5CHO + NO2 + NO2 : 1.32E-11 ; - {543 } NC61CO3H + hv = CO235C5CHO + NO2 + OH : J(19) ; - {544 } NC61CO3H + OH = NC61CO3 : 1.68E-11 ; - {545 } APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; - {546 } APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; - {547 } APINCO = C720O2 + CH3COCH3 : KDEC ; - {548 } APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; - {549 } APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; - {550 } APINCO2 = APINCO : 6.70E-15*RO2*0.7 ; - {551 } APINCO2 = APINCOH : 6.70E-15*RO2*0.3 ; - {552 } APINCNO3 + hv = APINCO + NO2 : J(23) ; - {553 } APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87E-11 ; - {554 } APINCOOH + hv = APINCO + OH : J(19) ; - {555 } APINCOOH + OH = APINCO2 : 1.03E-10 ; - {556 } APINCOH + OH = APINCO : 9.91E-11 ; - {557 } C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; - {558 } C720O2 + NO = C720NO3 : KRO2NO*0.278 ; - {559 } C720O = HCC7CO + HO2 : KROSEC*O2 ; - {560 } C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; - {561 } C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; - {562 } C720O2 = C720O : 2.50E-13*RO2*0.6 ; - {563 } C720O2 = C720OH : 2.50E-13*RO2*0.2 ; - {564 } C720O2 = HCC7CO : 2.50E-13*RO2*0.2 ; - {565 } C720NO3 + hv = C720O + NO2 : J(22) ; - {566 } C720NO3 + OH = HCC7CO + NO2 : 9.60E-11 ; - {567 } C720OOH + hv = C720O + OH : J(19) ; - {568 } C720OOH + OH = HCC7CO + OH : 1.27E-10 ; - {569 } C720OH + OH = HCC7CO + HO2 : 1.09E-10 ; - {570 } HCC7CO + OH = C719O2 : 1.19E-10 ; - {571 } C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; - {572 } C719O2 + NO = C719NO3 : KRO2NO*0.042 ; - {573 } C719O = C716OH + HO2 : KDEC ; - {574 } C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; - {575 } C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; - {576 } C719O2 = C719O : 9.20E-14*RO2*0.7 ; - {577 } C719O2 = C719OH : 9.20E-14*RO2*0.3 ; - {578 } C719NO3 + OH = C716OH + NO2 : 1.26E-11 ; - {579 } C719OOH + hv = C719O + OH : J(19) ; - {580 } C719OOH + OH = C719O2 : 7.06E-11 ; - {581 } C719OH + OH = C719O : 6.72E-11 ; - {582 } APINENE + O3 = APINOOA : 8.05E-16*EXP(-640./TEMP)*0.6 ; - {583 } APINENE + O3 = APINOOB : 8.05E-16*EXP(-640./TEMP)*0.4 ; -# note that the branching ratios of these reactions have been -# adjusted to be consistent with the PRAM branching ratios -# and the PRAM reactions below have been commented out - {584 } APINOOA = C107O2 + OH : KDEC*0.55*0.90 ; - {585 } APINOOA = C109O2 + OH : KDEC*0.45*0.90 ; - {586 } C107O2 + NO = C107O + NO2 : KRO2NO ; - {587 } C107O = C108O2 : KDEC ; - {588 } C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; - {589 } C108O2 + NO = C108NO3 : KRO2NO*0.125 ; - {590 } C108O = C717O2 + CH3COCH3 : KDEC ; - {591 } C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; - {592 } C717O2 + NO = C717NO3 : KRO2NO*0.278 ; - {593 } C717O = CO235C6CHO + HO2 : KROSEC*O2 ; - {594 } C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; - {595 } C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; - {596 } C107O2 = C107O : 9.20E-14*0.7*RO2 ; - {597 } C107O2 = C107OH : 9.20E-14*0.3*RO2 ; - {598 } C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; - {599 } C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; - {600 } C108O2 = C108O : 6.70E-15*0.7*RO2 ; - {601 } C108O2 = C108OH : 6.70E-15*0.3*RO2 ; - {602 } C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; - {603 } C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; - {604 } C717O2 = C717O : 2.50E-13*0.6*RO2 ; - {605 } C717O2 = C717OH : 2.50E-13*0.2*RO2 ; - {606 } C717O2 = CO235C6CHO : 2.50E-13*0.2*RO2 ; - {607 } C108NO3 + hv = C108O + NO2 : J(23)+J(18) ; - {608 } C108NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 2.85E-11 ; - {609 } C717NO3 + hv = C717O + NO2 : J(22)+J(18) ; - {610 } C717NO3 + OH = CO235C6CHO + NO2 : 2.23E-11 ; - {611 } C107OOH + hv = C107O + OH : J(19)+J(11) ; - {612 } C107OOH + OH = C107O2 : 3.01E-11 ; - {613 } C108OOH + hv = C108O + OH : J(19)+J(18) ; - {614 } C108OOH + OH = C108O2 : 6.28E-11 ; - {615 } C717OOH + hv = C717O + OH : J(19)+J(18) ; - {616 } C717OOH + OH = CO235C6CHO + OH : 2.00E-10 ; - {617 } C107OH + hv = C107O + HO2 : J(11) ; - {618 } C107OH + OH = C107O : 2.66E-11 ; - {619 } C108OH + hv = C108O + HO2 : J(18) ; - {620 } C108OH + OH = C108O : 5.93E-11 ; - {621 } C717OH + hv = C717O + HO2 : J(18) ; - {622 } C717OH + OH = CO235C6CHO + HO2 : 1.26E-10 ; - {623 } C109O2 + NO = C109O + NO2 : KRO2NO ; - {624 } C109O = C89CO3 + HCHO : KDEC*0.80 ; - {625 } C109O = C920CO3 : KDEC*0.20 ; - {626 } C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; - {627 } C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; - {628 } C109O2 = C109O : 2.00E-12*RO2*0.90 ; - {629 } C109O2 = C109OH : 2.00E-12*RO2*0.05 ; - {630 } C109O2 = C109CO : 2.00E-12*RO2*0.05 ; - {631 } C920CO3 + NO = C920O2 + NO2 : KAPNO ; - {632 } C920O2 + NO = C920O + NO2 : KRO2NO ; - {633 } C920O = C921O2 : 4.20E+10*EXP(-3523./TEMP) ; - {634 } C921O2 + NO = C921O + NO2 : KRO2NO ; - {635 } C921O = C922O2 : KDEC ; - {636 } C922O2 + NO = C922O + NO2 : KRO2NO ; - {637 } C922O = C621O2 + CH3COCH3 : KDEC ; - {638 } C621O2 + NO = C621O + NO2 : KRO2NO ; - {639 } C621O = H1C23C4CHO + HCHO + HO2 : KDEC ; - {640 } H1C23C4CHO + hv = HCOCH2CO3 + HOCH2CO3 : J(18) ; - {641 } H1C23C4CHO + hv = CO + H1C23C4O2 + HO2 : J(11) ; - {642 } H1C23C4CHO + OH = H1C23C4CO3 : 2.37E-11 ; - {643 } H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; - {644 } H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; - {645 } H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; - {646 } H1C23C4O = CO + HCHO + HOCH2CO3 : KDEC ; - {647 } H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; - {648 } H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; - {649 } H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; - {650 } H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; - {651 } H1C23C4CO3 = H1C23C4O2 : 1.00E-11*RO2 ; - {652 } H1C23C4PAN + OH = CO + H1CO23CHO + NO2 : 2.92E-12 ; - {653 } HC23C4CO3H + hv = H1C23C4O2 + OH : J(19)+J(18) ; - {654 } HC23C4CO3H + OH = H1C23C4CO3 : 6.55E-12 ; - {655 } H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; - {656 } H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; - {657 } H1C23C4O2 = H1C23C4O : 2.00E-12*RO2 ; - {658 } H1C23C4OOH + hv = H1C23C4O + OH : J(19)+J(18) ; - {659 } H1C23C4OOH + OH = H1C23C4O2 : 9.61E-12 ; - {660 } C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; - {661 } C920CO3 + NO2 = C920PAN : KFPAN ; - {662 } C920PAN = C920CO3 + NO2 : KBPAN ; - {663 } C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; - {664 } C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; - {665 } C920CO3 = C920O2 : 1.00E-11*RO2*0.7 ; - {666 } C920CO3 = HOPINONIC : 1.00E-11*RO2*0.3 ; - {667 } C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; - {668 } C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; - {669 } C920O2 = C920O : 1.30E-12*RO2 ; - {670 } C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; - {671 } C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; - {672 } C921O2 = C921O : 6.70E-15*RO2 ; - {673 } C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; - {674 } C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; - {675 } C922O2 = C922O : 6.70E-15*RO2 ; - {676 } C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; - {677 } C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; - {678 } C621O2 = C621O : 8.80E-13*RO2 ; - {679 } C109OOH + hv = C109O + OH : J(19)+J(11) ; - {680 } C109OOH + hv = C89CO3 + HCHO + OH : J(13) ; - {681 } C109OOH + OH = C109CO + OH : 5.47E-11 ; - {682 } C109OH + hv = C89CO3 + HCHO + HO2 : J(13) ; - {683 } C109OH + hv = C920O2 + CO + HO2 : J(11) ; - {684 } C109OH + OH = C109CO + HO2 : 4.45E-11 ; - {685 } C109CO + hv = C89CO3 + CO + HO2 : J(17)+J(11) ; - {686 } C109CO + OH = C89CO3 + CO : 5.47E-11 ; - {687 } C920PAN + OH = C109OH + CO + NO2 : 5.56E-12 ; - {688 } HOPINONIC + hv = C920O2 + HO2 : J(13) ; - {689 } HOPINONIC + OH = C920O2 : 5.70E-12 ; - {690 } C920CO3H + hv = C920O2 + OH : J(19)+J(13) ; - {691 } C920CO3H + OH = C920CO3 : 9.16E-12 ; - {692 } C920OOH + hv = C920O + OH : J(19)+J(13) ; - {693 } C920OOH + OH = C920O2 : 2.36E-11 ; - {694 } C921OOH + hv = C921O + OH : J(19)+J(13) ; - {695 } C921OOH + OH = C921O2 : 1.29E-11 ; - {696 } C922OOH + hv = C922O + OH : J(19)+J(13) ; - {697 } C922OOH + OH = C922O2 : 1.51E-11 ; - {698 } C621OOH + hv = C621O + OH : J(19)+J(13) ; - {699 } C621OOH + OH = C621O2 : 1.00E-10 ; - {700 } APINOOB = APINBOO : KDEC*0.50 ; - {701 } APINOOB = C96O2 + CO + OH : KDEC*0.50 ; - {702 } APINBOO + SO2 = PINAL + SO3 : 7.00E-14 ; - {703 } APINBOO + CO = PINAL : 1.20E-15 ; - {704 } APINBOO + NO = NO2 + PINAL : 1.00E-14 ; - {705 } APINBOO + NO2 = NO3 + PINAL : 1.00E-15 ; - {706 } APINBOO = H2O2 + PINAL : 1.40E-17*C(ind_H2O) ; - {707 } APINBOO = PINONIC : 2.00E-18*C(ind_H2O) ; - {708 } CO23C3CHO + hv = CH3CO3 + CO + CO + HO2 : J(17) ; - {709 } CO23C3CHO + hv = CH3CO3 + HCOCO : J(18) ; - {710 } C33CO + hv = CO + CO + CO + HO2 + HO2 : J(11)*2. ; - {711 } C33CO + OH = CO + CO + CO + HO2 : 5.77E-11 ; - {712 } HCOCO2H + hv = CO + HO2 + HO2 : J(17) ; - {713 } OH + PHAN = CO + HCHO + NO2 : 1.12E-12 ; - {714 } C89CO3 + NO = C89CO2 + NO2 : KAPNO ; - {715 } C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; - {716 } C89O2 + NO = C89NO3 : KRO2NO*0.104 ; - {717 } C89O = C810O2 : 2.70E+14*EXP(-6643./TEMP) ; - {718 } C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; - {719 } C810O2 + NO = C810NO3 : KRO2NO*0.104 ; - {720 } C810O = C514O2 + CH3COCH3 : 2.70E+14*EXP(-6643./TEMP) ; - {721 } C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; - {722 } C514O2 + NO = C514NO3 : KRO2NO*0.129 ; - {723 } C514O = CO13C4CHO + HO2 : 1.80E-14*EXP(-260./TEMP)*O2 ; - {724 } C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; - {725 } C89CO3 + NO2 = C89PAN : KFPAN ; - {726 } C89PAN = C89CO3 + NO2 : KBPAN ; - {727 } C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; - {728 } C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; - {729 } C89CO3 = C89CO2 : 1.00E-11*RO2*0.7 ; - {730 } C89CO3 = C89CO2H : 1.00E-11*RO2*0.3 ; - {731 } C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; - {732 } C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; - {733 } C89O2 = C89O : 6.70E-15*RO2*0.7 ; - {734 } C89O2 = C89OH : 6.70E-15*RO2*0.3 ; - {735 } C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; - {736 } C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; - {737 } C810O2 = C810O : 6.70E-15*RO2*0.7 ; - {738 } C810O2 = C810OH : 6.70E-15*RO2*0.3 ; - {739 } C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; - {740 } C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; - {741 } C514O2 = C514O : 2.50E-13*RO2*0.6 ; - {742 } C514O2 = C514OH : 2.50E-13*RO2*0.2 ; - {743 } C514O2 = CO13C4CHO : 2.50E-13*RO2*0.2 ; - {744 } C89PAN + OH = CH3COCH3 + CO + CO13C4CHO + NO2 : 2.52E-11 ; - {745 } C89CO3H + hv = C89CO2 + OH : J(19)+J(11) ; - {746 } C89CO3H + OH = C89CO3 : 3.00E-11 ; - {747 } C89CO2H + hv = C89CO2 + HO2 : J(11) ; - {748 } C89CO2H + OH = C89CO2 : 2.69E-11 ; - {749 } C89NO3 + hv = C89O + NO2 : J(23)+J(11) ; - {750 } C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56E-11 ; - {751 } C89OOH + hv = C89O + OH : J(19)+J(11) ; - {752 } C89OOH + OH = C89O2 : 3.61E-11 ; - {753 } C89OH + hv = C89O + HO2 : J(11) ; - {754 } C89OH + OH = C89O : 2.86E-11 ; - {755 } C810NO3 + hv = C810O + NO2 : J(23)+J(11) ; - {756 } C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96E-11 ; - {757 } C810OOH + hv = C810O + OH : J(19)+J(11) ; - {758 } C810OOH + OH = C810O2 : 8.35E-11 ; - {759 } C810OH + hv = C810O + HO2 : J(11) ; - {760 } C810OH + OH = C810O : 8.00E-11 ; - {761 } C514NO3 + hv = C514O + NO2 : J(22)+J(11)*2. ; - {762 } C514NO3 + OH = CO13C4CHO + NO2 : 4.33E-11 ; - {763 } C514OOH + hv = C514O + OH : J(19)+J(11)*2. ; - {764 } C514OOH + OH = CO13C4CHO + OH : 1.10E-10 ; - {765 } C514OH + hv = C514O + HO2 : J(11)*2. ; - {766 } C514OH + OH = CO13C4CHO + HO2 : 6.99E-11 ; - {767 } C89CO2 = C89O2 : KDEC*0.20 ; - {768 } C89CO2 = C811CO3 : KDEC*0.80 ; - {769 } C811CO3 + NO = C811O2 + NO2 : KAPNO ; - {770 } C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; - {771 } C811O = C812O2 : KDEC ; - {772 } C812O2 + NO = C812O + NO2 : KRO2NO ; - {773 } C812O = C813O2 : KDEC ; - {774 } C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; - {775 } C813O2 + NO = C813NO3 : KRO2NO*0.104 ; - {776 } C813O = C516O2 + CH3COCH3 : KDEC ; - {777 } C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; - {778 } C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; - {779 } C811CO3 + HO2 = O3 + PINIC : KAPHO2*0.15 ; - {780 } C811CO3 = C811O2 : 1.00E-11*RO2*0.7 ; - {781 } C811CO3 = PINIC : 1.00E-11*RO2*0.3 ; - {782 } C811CO3 + NO2 = C811PAN : KFPAN ; - {783 } C811PAN = C811CO3 + NO2 : KBPAN ; - {784 } C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; - {785 } C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; - {786 } C811O2 = C811O : 1.30E-12*RO2*0.6 ; - {787 } C811O2 = C811OH : 1.30E-12*RO2*0.2 ; - {788 } C811O2 = C721CHO : 1.30E-12*RO2*0.2 ; - {789 } C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; - {790 } C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; - {791 } C812O2 = C812O : 9.20E-14*RO2*0.7 ; - {792 } C812O2 = C812OH : 9.20E-14*RO2*0.3 ; - {793 } C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; - {794 } C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; - {795 } C813O2 = C813O : 6.70E-15*RO2*0.7 ; - {796 } C813O2 = C813OH : 6.70E-15*RO2*0.3 ; - {797 } C813NO3 + hv = C813O + NO2 : J(23)+J(17) ; - {798 } C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82E-12 ; - {799 } C811CO3H + hv = C811O2 + OH : J(19) ; - {800 } C811CO3H + OH = C811CO3 : 1.04E-11 ; - {801 } C811OOH + hv = C811O + OH : J(19) ; - {802 } C811OOH + OH = C721CHO + OH : 1.70E-11 ; - {803 } C812OOH + hv = C812O + OH : J(19) ; - {804 } C812OOH + OH = C812O2 : 1.09E-11 ; - {805 } C813OOH + hv = C813O + OH : J(19)+J(17) ; - {806 } C813OOH + OH = C813O2 : 1.86E-11 ; - {807 } OH + PINIC = C811O2 : 7.29E-12 ; - {808 } C811OH + OH = C721CHO + HO2 : 7.89E-12 ; - {809 } C812OH + OH = C812O : 7.42E-12 ; - {810 } C813OH + OH = C813O : 1.75E-11 ; - {811 } C813OH + hv = C813O + HO2 : J(17) ; - {812 } C811PAN + OH = C721CHO + CO + NO2 : 6.77E-12 ; - {813 } CO13C3CO2H + hv = HCOCH2CO3 + HO2 : J(17)+J(11) ; - {814 } CO13C3CO2H + OH = HCOCH2CO3 : 6.69E-11 ; - {815 } C721CHO + hv = C721O2 + CO + HO2 : J(11) ; - {816 } C721CHO + OH = C721CO3 : 2.63E-11 ; - {817 } C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; - {818 } C721CO3 + NO = C721O2 + NO2 : KAPNO ; - {819 } C721O2 + NO = C721O + NO2 : KRO2NO ; - {820 } C721O = C722O2 : KDEC ; - {821 } C722O2 + NO = C722O + NO2 : KRO2NO ; - {822 } C722O = C44O2 + CH3COCH3 : KDEC ; - {823 } C44O2 + NO = C44O + NO2 : KRO2NO ; - {824 } C44O = HCOCH2CHO + HO2 : KDEC ; - {825 } C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; - {826 } C721CO3 + NO2 = C721PAN : KFPAN ; - {827 } C721PAN = C721CO3 + NO2 : KBPAN ; - {828 } C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; - {829 } C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; - {830 } C721CO3 = C721O2 : 1.00E-11*RO2*0.7 ; - {831 } C721CO3 = NORPINIC : 1.00E-11*RO2*0.3 ; - {832 } C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; - {833 } C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; - {834 } C721O2 = C721O : 1.30E-12*RO2 ; - {835 } C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; - {836 } C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; - {837 } C722O2 = C722O : 6.70E-15*RO2 ; - {838 } C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; - {839 } C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; - {840 } C44O2 = C44O : 8.80E-13*RO2 ; - {841 } C721PAN + OH = C721OOH + CO + NO2 : 2.96E-12 ; - {842 } C721CO3H + hv = C721O2 + OH : J(19) ; - {843 } C721CO3H + OH = C721CO3 : 9.65E-12 ; - {844 } NORPINIC + OH = C721O2 : 6.57E-12 ; - {845 } C721OOH + hv = C721O + OH : J(19) ; - {846 } C721OOH + OH = C721O2 : 1.27E-11 ; - {847 } C722OOH + hv = C722O + OH : J(19) ; - {848 } C722OOH + OH = C722O2 : 3.31E-11 ; - {849 } C44OOH + hv = C44O + OH : J(19) ; - {850 } C44OOH + OH = C44O2 : 7.46E-11 ; - {851 } C811O2 + NO = C811NO3 : KRO2NO*0.138 ; - {852 } C811NO3 + hv = C811O + NO2 : J(21) ; - {853 } C811NO3 + OH = C721CHO + NO2 : 3.29E-12 ; - {854 } C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; - {855 } C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; - {856 } C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; - {857 } C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; - {858 } C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; - {859 } CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; - {860 } H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; - {861 } H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; - {862 } HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; - {863 } HCOCO3 + HO2 = CO + HO2 + OH : KAPHO2*0.44 ; - {864 } HO2 + HOCH2CO3 = HCHO + HO2 + OH : KAPHO2*0.44 ; - {865 } C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; - {866 } C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; - {867 } CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; - {868 } CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; - {869 } CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; - {870 } CO2H3CO3 + HO2 = HO2 + MGLYOX + OH : KAPHO2*0.44 ; - {871 } H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; - {872 } HO2 + NC61CO3 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; - {873 } C516O2 + NO = C516O + NO2 : KRO2NO ; - {874 } C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; - {875 } C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; - {876 } C516O2 = C516O : 8.8E-13*RO2 ; - {877 } C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; - {878 } C516OOH + hv = C516O + OH : J(19)+J(13) ; - {879 } C516OOH + OH = C516O2 + OH : 3.38E-11 ; - {880 } HCOCO = CO + CO + HO2 : 7.00E11*EXP(-3160./TEMP)+5.00E-12*O2 ; - {881 } HCOCO = HCOCO3 : 5.00E-12*O2*3.2*EXP(-550./TEMP) ; - {882 } HCOCO = CO + OH : 5.00E-12*O2*3.2*(1.-EXP(-550./TEMP)) ; - {883 } HMVKANO3 + hv = HMVKAO + NO2 : J(24)*0.91 ; -# background reactivity used for OH in supplemntary material of Baker et al. 2024 -# (10.5194/acp-24-4789-2024-supplement - {884 } OH = : 5. ; - -# PRAM (Peroxy Radical Autoxidation Mechanism) in Kinetic Pre Processor (KPP) format. -# This file include the complete PRAM version used by Roldin et al., (NCOMMS 2019), 208 species and 1773 reactions. -# Combine all PRAM reactions and species with a suitable Master Chemical Mechanism (MCM) KPP file. -# The MCM KPP file should include the MCM chemistry for at least one of the following monoterpenes: -# APINENE, BPINENE, LIMONENE -# The MCM KPP chemistry file can be extracted from the MCM homepage (http:#mcm.leeds.ac.uk/MCM/) -# Pontus Roldin (pontus.roldin@nuclear.lu.se), 2019-08-20 - -# PRAM species list: - -#PRAM reactions. Numbered according to Supplementary Table S4 (Roldin et al., NCOMMS, 2019) -# note that the first two APINOOA reactions here are commented out to prevent -# duplication with the same reactions in the MCM scheme, but that the MCM reactions -# have been updated to the branching ratios given in PRAM -#{1.} APINOOA = C107O2 + OH : KDEC*0.55*0.90 ; -#{2.} APINOOA = C109O2 + OH : KDEC*0.45*0.90 ; -{3.} APINOOA = C10H15O2O2 + OH : KDEC*0.10 ; -{4.} LIMOOA = LIMALAO2 + OH : KDEC*0.5*0.7 ; -{5.} LIMOOA = LIMALBO2 + OH : KDEC*0.5*0.7 ; -{6.} LIMOOA = C10H15O2O2 + OH : KDEC*0.30 ; -# note that the branching ratios for APINENE+OH in the MCM have been reduced to -# allow for the branching ratio of APINENE+OH here -{7.} APINENE + OH = C10H17O3O2 : 0.025*1.2E-11*EXP(440/TEMP); -{8.} BPINENE + OH = C10H17O3O2 : 0.01*2.38E-11*EXP(357/TEMP); -{9.} LIMONENE + OH = C10H17O3O2 : 0.01*4.28D-11*EXP(401/TEMP); -{10.} CARENE + OH = C10H17O3O2 : 0.025*1.60D-11*EXP(500./TEMP); - -# AUTOXIDATION REACTIONS H-shifts + O2 addition: -{11.} C10H15O2O2 = C10H15O4O2 : 1.2D17*exp(-1.2077D4/TEMP); -{12.} C10H15O3O2 = C10H15O5O2 : 1.2D18*exp(-1.2077D4/TEMP); -{13.} C10H15O4O2 = C10H15O6O2 : 1.2D18*exp(-1.2077D4/TEMP); -{14.} C10H15O5O2 = C10H15O7O2 : 6D17*exp(-1.2077D4/TEMP); -{15.} C10H15O6O2 = C10H15O8O2 : 2D17*exp(-1.2077D4/TEMP); -{16.} C10H15O7O2 = C10H15O9O2 : 1.2D17*exp(-1.2077D4/TEMP); -{17.} C10H15O8O2 = C10H15O10O2 : 1.2D17*exp(-1.2077D4/TEMP); -{18.} C10H15O9O2 = C10H15O11O2 : 1.2D16*exp(-1.2077D4/TEMP); -{19.} C10H15O10O2 = C10H15O12O2 : 0.0; - -# Conversion of alkoxy radicals to peroxy radicals (RO + O2 - } RO2) -{20.} C10H15O2O = C10H15O3O2 : KDEC ; -{21.} C10H15O3O = C10H15O4O2 : KDEC ; -{22.} C10H15O4O = C10H15O5O2 : KDEC ; -{23.} C10H15O5O = C10H15O6O2 : KDEC ; -{24.} C10H15O6O = C10H15O7O2 : KDEC ; -{25.} C10H15O7O = C10H15O8O2 : KDEC ; -{26.} C10H15O8O = C10H15O9O2 : KDEC ; -{27.} C10H15O9O = C10H15O10O2 : KDEC ; -{28.} C10H15O10O = C10H15O11O2 : KDEC ; -{29.} C10H15O11O = C10H15O12O2 : KDEC ; - -#Functionalization of RO2 when they react with NO (RO2 + NO - } RO + NO2) -{30.} C10H15O2O2 + NO = C10H15O2O + NO2 : KRO2NO*1.0 ; -{31.} C10H15O3O2 + NO = C10H15O3O + NO2 : KRO2NO*1.0 ; -{32.} C10H15O4O2 + NO = C10H15O4O + NO2 : KRO2NO*1.0 ; -{33.} C10H15O5O2 + NO = C10H15O5O + NO2 : KRO2NO*0.9 ; -{34.} C10H15O6O2 + NO = C10H15O6O + NO2 : KRO2NO*0.85 ; -{35.} C10H15O7O2 + NO = C10H15O7O + NO2 : KRO2NO*0.8 ; -{36.} C10H15O8O2 + NO = C10H15O8O + NO2 : KRO2NO*0.6 ; -{37.} C10H15O9O2 + NO = C10H15O9O + NO2 : KRO2NO*0.5 ; -{38.} C10H15O10O2 + NO = C10H15O10O + NO2 : KRO2NO*0.3 ; -{39.} C10H15O11O2 + NO = C10H15O11O + NO2 : 0.0 ; -{40.} C10H15O12O2 + NO = C10H15O12O + NO2 : 0.0 ; - -#Fragmentation of RO2 when they react with NO: -{41.} C10H15O2O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{42.} C10H15O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{43.} C10H15O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{44.} C10H15O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{45.} C10H15O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.15 ; -{46.} C10H15O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{47.} C10H15O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.4 ; -{48.} C10H15O9O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{49.} C10H15O10O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.7 ; -{50.} C10H15O11O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{51.} C10H15O12O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; - -# RO2 + NO - } R=O + NO2 + HO2 -{52.} C10H15O2O2 + NO = C10H14O3 + NO2 + HO2 : 0.0 ; -{53.} C10H15O3O2 + NO = C10H14O4 + NO2 + HO2 : 0.0 ; -{54.} C10H15O4O2 + NO = C10H14O5 + NO2 + HO2 : 0.0 ; -{55.} C10H15O5O2 + NO = C10H14O6 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{56.} C10H15O6O2 + NO = C10H14O7 + NO2 + HO2 : 0.6*KRO2NO*0.15*7D0/10D0 ; -{57.} C10H15O7O2 + NO = C10H14O8 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{58.} C10H15O8O2 + NO = C10H14O9 + NO2 + HO2 : 0.6*KRO2NO*0.4*7D0/10D0 ; -{59.} C10H15O9O2 + NO = C10H14O10 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{60.} C10H15O10O2 + NO = C10H14O11 + NO2 + HO2 : 0.6*KRO2NO*0.7*7D0/10D0 ; -{61.} C10H15O11O2 + NO = C10H14O12 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{62.} C10H15O12O2 + NO = C10H14O13 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; - -# RO2 + NO - } R-NO3 -{63.} C10H15O2O2 + NO = C10H15O2NO3 : 0.0 ; -{64.} C10H15O3O2 + NO = C10H15O3NO3 : 0.0 ; -{65.} C10H15O4O2 + NO = C10H15O4NO3 : 0.0 ; -{66.} C10H15O5O2 + NO = C10H15O5NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{67.} C10H15O6O2 + NO = C10H15O6NO3 : 0.6*KRO2NO*0.15*3D0/10D0 ; -{68.} C10H15O7O2 + NO = C10H15O7NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{69.} C10H15O8O2 + NO = C10H15O8NO3 : 0.6*KRO2NO*0.4*3D0/10D0 ; -{70.} C10H15O9O2 + NO = C10H15O9NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{71.} C10H15O10O2 + NO = C10H15O10NO3 : 0.6*KRO2NO*0.7*3D0/10D0 ; -{72.} C10H15O11O2 + NO = C10H15O11NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{73.} C10H15O12O2 + NO = C10H15O12NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; - -# RO2 + HO2 - } ROH -{74.} C10H15O2O2 + HO2 = C10H16O4iso1 : KRO2HO2 ; -{75.} C10H15O3O2 + HO2 = C10H16O5iso1 : KRO2HO2 ; -{76.} C10H15O4O2 + HO2 = C10H16O6iso1 : KRO2HO2 ; -{77.} C10H15O5O2 + HO2 = C10H16O7iso1 : KRO2HO2 ; -{78.} C10H15O6O2 + HO2 = C10H16O8iso1 : KRO2HO2 ; -{79.} C10H15O7O2 + HO2 = C10H16O9iso1 : KRO2HO2 ; -{80.} C10H15O8O2 + HO2 = C10H16O10 : KRO2HO2 ; -{81.} C10H15O9O2 + HO2 = C10H16O11 : KRO2HO2 ; -{82.} C10H15O10O2 + HO2 = C10H16O12 : KRO2HO2 ; -{83.} C10H15O11O2 + HO2 = C10H16O13 : KRO2HO2 ; -{84.} C10H15O12O2 + HO2 = C10H16O14 : KRO2HO2 ; - -# RO2(MCM) + RO2(PRAM) - } ROOR -{85.} APINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{86.} APINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{87.} APINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{88.} C107O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{89.} C109O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{90.} C106O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{91.} C920CO3 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{92.} C108O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{93.} PINALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{94.} C96CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{95.} C923CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{96.} LIMAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{97.} LIMALBO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{98.} LIMCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{99.} LIMALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{100.} LIMBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{101.} LIMALAO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{102.} NAPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{103.} NAPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{104.} BPINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{105.} BPINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{106.} BPINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{107.} C918CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{108.} NC102O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{109.} NC101O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{110.} NLIMO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{111.} NLIMALO2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{112.} NC91CO3 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{113.} NBPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{114.} NBPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; - -{115.} C96O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{116.} C89CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{117.} C920O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{118.} C97O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{119.} C85CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{120.} C811CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{121.} C921O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{122.} C98O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{123.} C922O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{124.} C923O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{125.} C924O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{126.} C816CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{127.} NORLIMO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{128.} LMKAO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{129.} LMKBO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{130.} C926O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{131.} C817CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{132.} LMLKAO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{133.} LMLKBO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{134.} C823CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{135.} C925O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{136.} NOPINAO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{137.} NOPINBO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{138.} NOPINCO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{139.} NOPINDO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{140.} C918O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{141.} C9DCO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{142.} C915O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{143.} C917O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{144.} C919O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{145.} C914O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{146.} C916O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{147.} C88CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{148.} C87CO3 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{149.} C822CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{150.} NLMKAO2 + C10H15O2O2 = C19H29O5NO3 : 1E-13 ; - -{151.} C85O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{152.} C89O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{153.} C86O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{154.} C811O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{155.} C810O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{156.} C812O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{157.} C813O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{158.} C729CO3 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{159.} C816O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{160.} C817O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{161.} C826O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{162.} C822O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{163.} C818O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{164.} C823O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{165.} C819O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{166.} C727CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{167.} C731CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{168.} C824O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{169.} C820O2 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{170.} C825O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{171.} C821O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{172.} C732CO3 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{173.} C8BCO2 + C10H15O2O2 = C18H26O4 : 1E-13 ; -{174.} C88O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{175.} C718CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{176.} C87O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{177.} C721CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{178.} NC826O2 + C10H15O2O2 = C18H27O6NO3 : 1E-13 ; - -{179.} APINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{180.} APINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{181.} APINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{182.} C107O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{183.} C109O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{184.} C106O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{185.} C920CO3 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{186.} C108O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{187.} PINALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{188.} C96CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{189.} C923CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{190.} LIMAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{191.} LIMALBO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{192.} LIMCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{193.} LIMALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{194.} LIMBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{195.} LIMALAO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{196.} NAPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{197.} NAPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{198.} BPINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{199.} BPINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{200.} BPINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{201.} C918CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{202.} NC102O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{203.} NC101O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{204.} NLIMO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{205.} NLIMALO2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{206.} NC91CO3 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{207.} NBPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{208.} NBPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; - -{209.} C96O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{210.} C89CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{211.} C920O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{212.} C97O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{213.} C85CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{214.} C811CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{215.} C921O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{216.} C98O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{217.} C922O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{218.} C923O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{219.} C924O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{220.} C816CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{221.} NORLIMO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{222.} LMKAO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{223.} LMKBO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{224.} C926O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{225.} C817CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{226.} LMLKAO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{227.} LMLKBO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{228.} C823CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{229.} C925O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{230.} NOPINAO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{231.} NOPINBO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{232.} NOPINCO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{233.} NOPINDO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{234.} C918O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{235.} C9DCO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{236.} C915O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{237.} C917O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{238.} C919O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{239.} C914O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{240.} C916O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{241.} C88CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{242.} C87CO3 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{243.} C822CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{244.} NLMKAO2 + C10H15O3O2 = C19H29O6NO3 : 1E-13 ; - -{245.} C85O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{246.} C89O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{247.} C86O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{248.} C811O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{249.} C810O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{250.} C812O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{251.} C813O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{252.} C729CO3 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{253.} C816O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{254.} C817O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{255.} C826O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{256.} C822O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{257.} C818O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{258.} C823O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{259.} C819O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{260.} C727CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{261.} C731CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{262.} C824O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{263.} C820O2 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{264.} C825O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{265.} C821O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{266.} C732CO3 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{267.} C8BCO2 + C10H15O3O2 = C18H26O5 : 1E-13 ; -{268.} C88O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{269.} C718CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{270.} C87O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{271.} C721CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{272.} NC826O2 + C10H15O3O2 = C18H27O7NO3 : 1E-13 ; - -{273.} APINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{274.} APINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{275.} APINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{276.} C107O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{277.} C109O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{278.} C106O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{279.} C920CO3 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{280.} C108O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{281.} PINALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{282.} C96CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{283.} C923CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{284.} LIMAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{285.} LIMALBO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{286.} LIMCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{287.} LIMALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{288.} LIMBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{289.} LIMALAO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{290.} NAPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{291.} NAPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{292.} BPINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{293.} BPINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{294.} BPINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{295.} C918CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{296.} NC102O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{297.} NC101O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{298.} NLIMO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{299.} NLIMALO2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{300.} NC91CO3 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{301.} NBPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{302.} NBPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; - -{303.} C96O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{304.} C89CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{305.} C920O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{306.} C97O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{307.} C85CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{308.} C811CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{309.} C921O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{310.} C98O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{311.} C922O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{312.} C923O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{313.} C924O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{314.} C816CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{315.} NORLIMO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{316.} LMKAO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{317.} LMKBO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{318.} C926O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{319.} C817CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{320.} LMLKAO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{321.} LMLKBO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{322.} C823CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{323.} C925O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{324.} NOPINAO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{325.} NOPINBO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{326.} NOPINCO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{327.} NOPINDO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{328.} C918O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{329.} C9DCO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{330.} C915O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{331.} C917O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{332.} C919O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{333.} C914O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{334.} C916O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{335.} C88CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{336.} C87CO3 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{337.} C822CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{338.} NLMKAO2 + C10H15O4O2 = C19H29O7NO3 : 1E-13 ; - -{339.} C85O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{340.} C89O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{341.} C86O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{342.} C811O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{343.} C810O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{344.} C812O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{345.} C813O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{346.} C729CO3 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{347.} C816O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{348.} C817O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{349.} C826O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{350.} C822O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{351.} C818O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{352.} C823O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{353.} C819O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{354.} C727CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{355.} C731CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{356.} C824O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{357.} C820O2 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{358.} C825O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{359.} C821O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{360.} C732CO3 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{361.} C8BCO2 + C10H15O4O2 = C18H26O6 : 1E-13 ; -{362.} C88O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{363.} C718CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{364.} C87O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{365.} C721CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{366.} NC826O2 + C10H15O4O2 = C18H27O8NO3 : 1E-13 ; - -{367.} APINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{368.} APINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{369.} APINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{370.} C107O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{371.} C109O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{372.} C106O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{373.} C920CO3 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{374.} C108O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{375.} PINALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{376.} C96CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{377.} C923CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{378.} LIMAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{379.} LIMALBO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{380.} LIMCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{381.} LIMALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{382.} LIMBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{383.} LIMALAO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{384.} NAPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{385.} NAPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{386.} BPINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{387.} BPINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{388.} BPINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{389.} C918CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{390.} NC102O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{391.} NC101O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{392.} NLIMO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{393.} NLIMALO2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{394.} NC91CO3 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{395.} NBPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{396.} NBPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; - -{397.} C96O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{398.} C89CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{399.} C920O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{400.} C97O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{401.} C85CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{402.} C811CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{403.} C921O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{404.} C98O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{405.} C922O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{406.} C923O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{407.} C924O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{408.} C816CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{409.} NORLIMO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{410.} LMKAO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{411.} LMKBO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{412.} C926O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{413.} C817CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{414.} LMLKAO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{415.} LMLKBO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{416.} C823CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{417.} C925O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{418.} NOPINAO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{419.} NOPINBO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{420.} NOPINCO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{421.} NOPINDO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{422.} C918O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{423.} C9DCO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{424.} C915O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{425.} C917O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{426.} C919O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{427.} C914O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{428.} C916O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{429.} C88CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{430.} C87CO3 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{431.} C822CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{432.} NLMKAO2 + C10H15O5O2 = C19H29O8NO3 : 5E-13 ; - -{433.} C85O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{434.} C89O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{435.} C86O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{436.} C811O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{437.} C810O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{438.} C812O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{439.} C813O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{440.} C729CO3 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{441.} C816O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{442.} C817O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{443.} C826O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{444.} C822O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{445.} C818O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{446.} C823O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{447.} C819O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{448.} C727CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{449.} C731CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{450.} C824O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{451.} C820O2 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{452.} C825O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{453.} C821O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{454.} C732CO3 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{455.} C8BCO2 + C10H15O5O2 = C18H26O7 : 5E-13 ; -{456.} C88O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{457.} C718CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{458.} C87O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{459.} C721CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{460.} NC826O2 + C10H15O5O2 = C18H27O9NO3 : 5E-13 ; - -{461.} APINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{462.} APINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{463.} APINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{464.} C107O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{465.} C109O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{466.} C106O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{467.} C920CO3 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{468.} C108O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{469.} PINALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{470.} C96CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{471.} C923CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{472.} LIMAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{473.} LIMALBO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{474.} LIMCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{475.} LIMALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{476.} LIMBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{477.} LIMALAO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{478.} NAPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{479.} NAPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{480.} BPINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{481.} BPINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{482.} BPINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{483.} C918CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{484.} NC102O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{485.} NC101O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{486.} NLIMO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{487.} NLIMALO2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{488.} NC91CO3 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{489.} NBPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{490.} NBPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; - -{491.} C96O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{492.} C89CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{493.} C920O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{494.} C97O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{495.} C85CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{496.} C811CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{497.} C921O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{498.} C98O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{499.} C922O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{500.} C923O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{501.} C924O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{502.} C816CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{503.} NORLIMO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{504.} LMKAO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{505.} LMKBO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{506.} C926O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{507.} C817CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{508.} LMLKAO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{509.} LMLKBO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{510.} C823CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{511.} C925O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{512.} NOPINAO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{513.} NOPINBO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{514.} NOPINCO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{515.} NOPINDO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{516.} C918O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{517.} C9DCO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{518.} C915O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{519.} C917O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{520.} C919O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{521.} C914O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{522.} C916O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{523.} C88CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{524.} C87CO3 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{525.} C822CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{526.} NLMKAO2 + C10H15O6O2 = C19H29O9NO3 : 2E-12 ; - -{527.} C85O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{528.} C89O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{529.} C86O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{530.} C811O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{531.} C810O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{532.} C812O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{533.} C813O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{534.} C729CO3 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{535.} C816O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{536.} C817O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{537.} C826O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{538.} C822O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{539.} C818O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{540.} C823O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{541.} C819O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{542.} C727CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{543.} C731CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{544.} C824O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{545.} C820O2 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{546.} C825O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{547.} C821O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{548.} C732CO3 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{549.} C8BCO2 + C10H15O6O2 = C18H26O8 : 2E-12 ; -{550.} C88O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{551.} C718CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{552.} C87O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{553.} C721CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{554.} NC826O2 + C10H15O6O2 = C18H27O10NO3 : 2E-12 ; - -{555.} APINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{556.} APINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{557.} APINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{558.} C107O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{559.} C109O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{560.} C106O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{561.} C920CO3 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{562.} C108O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{563.} PINALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{564.} C96CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{565.} C923CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{566.} LIMAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{567.} LIMALBO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{568.} LIMCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{569.} LIMALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{570.} LIMBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{571.} LIMALAO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{572.} NAPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{573.} NAPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{574.} BPINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{575.} BPINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{576.} BPINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{577.} C918CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{578.} NC102O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{579.} NC101O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{580.} NLIMO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{581.} NLIMALO2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{582.} NC91CO3 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{583.} NBPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{584.} NBPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; - -{585.} C96O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{586.} C89CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{587.} C920O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{588.} C97O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{589.} C85CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{590.} C811CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{591.} C921O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{592.} C98O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{593.} C922O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{594.} C923O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{595.} C924O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{596.} C816CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{597.} NORLIMO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{598.} LMKAO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{599.} LMKBO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{600.} C926O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{601.} C817CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{602.} LMLKAO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{603.} LMLKBO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{604.} C823CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{605.} C925O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{606.} NOPINAO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{607.} NOPINBO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{608.} NOPINCO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{609.} NOPINDO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{610.} C918O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{611.} C9DCO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{612.} C915O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{613.} C917O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{614.} C919O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{615.} C914O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{616.} C916O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{617.} C88CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{618.} C87CO3 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{619.} C822CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{620.} NLMKAO2 + C10H15O7O2 = C19H29O10NO3 : 3E-12 ; - -{621.} C85O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{622.} C89O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{623.} C86O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{624.} C811O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{625.} C810O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{626.} C812O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{627.} C813O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{628.} C729CO3 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{629.} C816O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{630.} C817O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{631.} C826O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{632.} C822O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{633.} C818O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{634.} C823O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{635.} C819O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{636.} C727CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{637.} C731CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{638.} C824O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{639.} C820O2 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{640.} C825O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{641.} C821O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{642.} C732CO3 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{643.} C8BCO2 + C10H15O7O2 = C18H26O9 : 3E-12 ; -{644.} C88O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{645.} C718CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{646.} C87O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{647.} C721CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{648.} NC826O2 + C10H15O7O2 = C18H27O11NO3 : 3E-12 ; - -{649.} APINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{650.} APINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{651.} APINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{652.} C107O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{653.} C109O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{654.} C106O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{655.} C920CO3 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{656.} C108O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{657.} PINALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{658.} C96CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{659.} C923CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{660.} LIMAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{661.} LIMALBO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{662.} LIMCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{663.} LIMALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{664.} LIMBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{665.} LIMALAO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{666.} NAPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{667.} NAPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{668.} BPINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{669.} BPINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{670.} BPINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{671.} C918CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{672.} NC102O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{673.} NC101O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{674.} NLIMO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{675.} NLIMALO2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{676.} NC91CO3 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{677.} NBPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{678.} NBPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; - -{679.} C96O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{680.} C89CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{681.} C920O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{682.} C97O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{683.} C85CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{684.} C811CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{685.} C921O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{686.} C98O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{687.} C922O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{688.} C923O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{689.} C924O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{690.} C816CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{691.} NORLIMO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{692.} LMKAO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{693.} LMKBO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{694.} C926O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{695.} C817CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{696.} LMLKAO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{697.} LMLKBO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{698.} C823CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{699.} C925O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{700.} NOPINAO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{701.} NOPINBO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{702.} NOPINCO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{703.} NOPINDO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{704.} C918O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{705.} C9DCO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{706.} C915O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{707.} C917O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{708.} C919O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{709.} C914O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{710.} C916O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{711.} C88CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{712.} C87CO3 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{713.} C822CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{714.} NLMKAO2 + C10H15O8O2 = C19H29O11NO3 : 3E-12 ; - -{715.} C85O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{716.} C89O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{717.} C86O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{718.} C811O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{719.} C810O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{720.} C812O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{721.} C813O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{722.} C729CO3 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{723.} C816O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{724.} C817O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{725.} C826O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{726.} C822O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{727.} C818O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{728.} C823O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{729.} C819O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{730.} C727CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{731.} C731CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{732.} C824O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{733.} C820O2 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{734.} C825O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{735.} C821O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{736.} C732CO3 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{737.} C8BCO2 + C10H15O8O2 = C18H26O10 : 3E-12 ; -{738.} C88O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{739.} C718CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{740.} C87O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{741.} C721CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{742.} NC826O2 + C10H15O8O2 = C18H27O12NO3 : 3E-12 ; - -{743.} APINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{744.} APINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{745.} APINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{746.} C107O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{747.} C109O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{748.} C106O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{749.} C920CO3 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{750.} C108O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{751.} PINALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{752.} C96CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{753.} C923CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{754.} LIMAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{755.} LIMALBO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{756.} LIMCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{757.} LIMALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{758.} LIMBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{759.} LIMALAO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{760.} NAPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{761.} NAPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{762.} BPINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{763.} BPINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{764.} BPINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{765.} C918CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{766.} NC102O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{767.} NC101O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{768.} NLIMO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{769.} NLIMALO2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{770.} NC91CO3 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{771.} NBPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{772.} NBPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; - -{773.} C96O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{774.} C89CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{775.} C920O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{776.} C97O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{777.} C85CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{778.} C811CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{779.} C921O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{780.} C98O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{781.} C922O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{782.} C923O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{783.} C924O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{784.} C816CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{785.} NORLIMO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{786.} LMKAO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{787.} LMKBO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{788.} C926O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{789.} C817CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{790.} LMLKAO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{791.} LMLKBO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{792.} C823CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{793.} C925O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{794.} NOPINAO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{795.} NOPINBO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{796.} NOPINCO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{797.} NOPINDO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{798.} C918O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{799.} C9DCO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{800.} C915O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{801.} C917O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{802.} C919O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{803.} C914O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{804.} C916O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{805.} C88CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{806.} C87CO3 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{807.} C822CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{808.} NLMKAO2 + C10H15O9O2 = C19H29O12NO3 : 5E-12 ; - -{809.} C85O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{810.} C89O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{811.} C86O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{812.} C811O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{813.} C810O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{814.} C812O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{815.} C813O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{816.} C729CO3 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{817.} C816O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{818.} C817O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{819.} C826O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{820.} C822O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{821.} C818O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{822.} C823O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{823.} C819O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{824.} C727CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{825.} C731CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{826.} C824O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{827.} C820O2 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{828.} C825O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{829.} C821O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{830.} C732CO3 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{831.} C8BCO2 + C10H15O9O2 = C18H26O11 : 5E-12 ; -{832.} C88O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{833.} C718CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{834.} C87O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{835.} C721CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{836.} NC826O2 + C10H15O9O2 = C18H27O13NO3 : 5E-12 ; - -{837.} APINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{838.} APINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{839.} APINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{840.} C107O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{841.} C109O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{842.} C106O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{843.} C920CO3 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{844.} C108O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{845.} PINALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{846.} C96CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{847.} C923CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{848.} LIMAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{849.} LIMALBO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{850.} LIMCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{851.} LIMALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{852.} LIMBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{853.} LIMALAO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{854.} NAPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{855.} NAPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{856.} BPINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{857.} BPINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{858.} BPINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{859.} C918CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{860.} NC102O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{861.} NC101O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{862.} NLIMO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{863.} NLIMALO2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{864.} NC91CO3 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{865.} NBPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{866.} NBPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; - -{867.} C96O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{868.} C89CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{869.} C920O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{870.} C97O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{871.} C85CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{872.} C811CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{873.} C921O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{874.} C98O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{875.} C922O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{876.} C923O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{877.} C924O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{878.} C816CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{879.} NORLIMO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{880.} LMKAO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{881.} LMKBO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{882.} C926O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{883.} C817CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{884.} LMLKAO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{885.} LMLKBO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{886.} C823CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{887.} C925O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{888.} NOPINAO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{889.} NOPINBO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{890.} NOPINCO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{891.} NOPINDO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{892.} C918O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{893.} C9DCO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{894.} C915O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{895.} C917O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{896.} C919O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{897.} C914O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{898.} C916O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{899.} C88CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{900.} C87CO3 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{901.} C822CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{902.} NLMKAO2 + C10H15O10O2 = C19H29O13NO3 : 5E-12 ; - -{903.} C85O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{904.} C89O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{905.} C86O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{906.} C811O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{907.} C810O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{908.} C812O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{909.} C813O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{910.} C729CO3 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{911.} C816O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{912.} C817O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{913.} C826O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{914.} C822O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{915.} C818O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{916.} C823O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{917.} C819O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{918.} C727CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{919.} C731CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{920.} C824O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{921.} C820O2 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{922.} C825O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{923.} C821O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{924.} C732CO3 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{925.} C8BCO2 + C10H15O10O2 = C18H26O12 : 5E-12 ; -{926.} C88O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{927.} C718CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{928.} C87O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{929.} C721CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{930.} NC826O2 + C10H15O10O2 = C18H27O14NO3 : 5E-12 ; - -{931.} APINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{932.} APINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{933.} APINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{934.} C107O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{935.} C109O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{936.} C106O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{937.} C920CO3 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{938.} C108O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{939.} PINALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{940.} C96CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{941.} C923CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{942.} LIMAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{943.} LIMALBO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{944.} LIMCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{945.} LIMALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{946.} LIMBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{947.} LIMALAO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{948.} NAPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{949.} NAPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{950.} BPINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{951.} BPINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{952.} BPINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{953.} C918CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{954.} NC102O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{955.} NC101O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{956.} NLIMO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{957.} NLIMALO2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{958.} NC91CO3 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{959.} NBPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{960.} NBPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; - -{961.} C96O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{962.} C89CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{963.} C920O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{964.} C97O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{965.} C85CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{966.} C811CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{967.} C921O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{968.} C98O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{969.} C922O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{970.} C923O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{971.} C924O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{972.} C816CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{973.} NORLIMO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{974.} LMKAO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{975.} LMKBO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{976.} C926O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{977.} C817CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{978.} LMLKAO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{979.} LMLKBO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{980.} C823CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{981.} C925O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{982.} NOPINAO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{983.} NOPINBO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{984.} NOPINCO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{985.} NOPINDO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{986.} C918O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{987.} C9DCO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{988.} C915O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{989.} C917O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{990.} C919O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{991.} C914O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{992.} C916O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{993.} C88CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{994.} C87CO3 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{995.} C822CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{996.} NLMKAO2 + C10H15O11O2 = C19H29O14NO3 : 5E-12 ; - -{997.} C85O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{998.} C89O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{999.} C86O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1000.} C811O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1001.} C810O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1002.} C812O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1003.} C813O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{1004.} C729CO3 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1005.} C816O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{1006.} C817O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1007.} C826O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1008.} C822O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{1009.} C818O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1010.} C823O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1011.} C819O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1012.} C727CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1013.} C731CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1014.} C824O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1015.} C820O2 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{1016.} C825O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1017.} C821O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1018.} C732CO3 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{1019.} C8BCO2 + C10H15O11O2 = C18H26O13 : 5E-12 ; -{1020.} C88O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{1021.} C718CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1022.} C87O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1023.} C721CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{1024.} NC826O2 + C10H15O11O2 = C18H27O15NO3 : 5E-12 ; - -{1025.} APINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1026.} APINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1027.} APINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1028.} C107O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1029.} C109O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1030.} C106O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1031.} C920CO3 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{1032.} C108O2 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{1033.} PINALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1034.} C96CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1035.} C923CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1036.} LIMAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1037.} LIMALBO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1038.} LIMCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1039.} LIMALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1040.} LIMBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1041.} LIMALAO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1042.} NAPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{1043.} NAPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{1044.} BPINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1045.} BPINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1046.} BPINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{1047.} C918CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{1048.} NC102O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{1049.} NC101O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{1050.} NLIMO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{1051.} NLIMALO2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{1052.} NC91CO3 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{1053.} NBPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{1054.} NBPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; - -{1055.} C96O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{1056.} C89CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1057.} C920O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1058.} C97O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1059.} C85CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1060.} C811CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1061.} C921O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1062.} C98O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1063.} C922O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{1064.} C923O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{1065.} C924O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1066.} C816CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1067.} NORLIMO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1068.} LMKAO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1069.} LMKBO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1070.} C926O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1071.} C817CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1072.} LMLKAO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1073.} LMLKBO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1074.} C823CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1075.} C925O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{1076.} NOPINAO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{1077.} NOPINBO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{1078.} NOPINCO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{1079.} NOPINDO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{1080.} C918O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1081.} C9DCO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1082.} C915O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1083.} C917O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1084.} C919O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1085.} C914O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1086.} C916O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1087.} C88CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{1088.} C87CO3 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{1089.} C822CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{1090.} NLMKAO2 + C10H15O12O2 = C19H29O15NO3 : 5E-12 ; - -{1091.} C85O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{1092.} C89O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{1093.} C86O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1094.} C811O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1095.} C810O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1096.} C812O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1097.} C813O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{1098.} C729CO3 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1099.} C816O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{1100.} C817O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1101.} C826O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1102.} C822O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{1103.} C818O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1104.} C823O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1105.} C819O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1106.} C727CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1107.} C731CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1108.} C824O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1109.} C820O2 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{1110.} C825O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1111.} C821O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1112.} C732CO3 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{1113.} C8BCO2 + C10H15O12O2 = C18H26O14 : 5E-12 ; -{1114.} C88O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{1115.} C718CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1116.} C87O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1117.} C721CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{1118.} NC826O2 + C10H15O12O2 = C18H27O16NO3 : 5E-12 ; - -# RO2(MCM pool) + RO2(PRAM)- } RC=O + ROH, or RO2(MCM pool) + RO2(PRAM) - } RO + RO + O2, or -# RO2(MCM pool) + RO2(PRAM) - } ROH + RC=O - -{1119.} C10H15O2O2 = C10H14O3 : 1E-12*0.2*RO2 ; -{1120.} C10H15O2O2 = C10H15O2O : 1E-12*0.6*RO2 ; -{1121.} C10H15O2O2 = C10H16O3 : 1E-12*0.2*RO2 ; - -{1122.} C10H15O3O2 = C10H14O4 : 5E-12*0.2*RO2 ; -{1123.} C10H15O3O2 = C10H15O3O : 5E-12*0.6*RO2 ; -{1124.} C10H15O3O2 = C10H16O4iso1 : 5E-12*0.2*RO2 ; - -{1125.} C10H15O4O2 = C10H14O5 : 5E-12*0.2*RO2 ; -{1126.} C10H15O4O2 = C10H15O4O : 5E-12*0.6*RO2 ; -{1127.} C10H15O4O2 = C10H16O5iso1 : 5E-12*0.2*RO2 ; - -{1128.} C10H15O5O2 = C10H14O6 : 5E-12*0.2*RO2 ; -{1129.} C10H15O5O2 = C10H15O5O : 5E-12*0.6*RO2 ; -{1130.} C10H15O5O2 = C10H16O6iso1 : 5E-12*0.2*RO2 ; - -{1131.} C10H15O6O2 = C10H14O7 : 7E-12*0.4*RO2 ; -{1132.} C10H15O6O2 = C10H15O6O : 7E-12*0.4*RO2 ; -{1133.} C10H15O6O2 = C10H16O7iso1 : 7E-12*0.2*RO2 ; - -{1134.} C10H15O7O2 = C10H14O8 : 8E-12*0.2*RO2 ; -{1135.} C10H15O7O2 = C10H15O7O : 8E-12*0.4*RO2 ; -{1136.} C10H15O7O2 = C10H16O8iso1 : 8E-12*0.4*RO2 ; - -{1137.} C10H15O8O2 = C10H14O9 : 9E-12*0.4*RO2 ; -{1138.} C10H15O8O2 = C10H15O8O : 9E-12*0.2*RO2 ; -{1139.} C10H15O8O2 = C10H16O9iso1 : 9E-12*0.4*RO2 ; - -{1140.} C10H15O9O2 = C10H14O10 : 1E-11*0.3*RO2 ; -{1141.} C10H15O9O2 = C10H15O9O : 1E-11*0.2*RO2 ; -{1142.} C10H15O9O2 = C10H16O10 : 1E-11*0.5*RO2 ; - -{1143.} C10H15O10O2 = C10H14O11 : 1E-11*0.5*RO2 ; -{1144.} C10H15O10O2 = C10H15O10O : 1E-11*0.2*RO2 ; -{1145.} C10H15O10O2 = C10H16O11 : 1E-11*0.3*RO2 ; - -{1146.} C10H15O11O2 = C10H14O12 : 1E-11*0.4*RO2 ; -{1147.} C10H15O11O2 = C10H15O11O : 1E-11*0.2*RO2 ; -{1148.} C10H15O11O2 = C10H16O12 : 1E-11*0.4*RO2 ; - -{1149.} C10H15O12O2 = C10H14O13 : 1E-11*0.5*RO2 ; -{1150.} C10H15O12O2 = C10H15O12O : 1E-11*0.0*RO2 ; -{1151.} C10H15O12O2 = C10H16O13 : 1E-11*0.5*RO2 ; - -{1152.} C107O2 = C10H15O2O : 9.20D-14*RO2*0.1 ; -{1153.} C107O2 = C107O : 9.20D-14*0.7*RO2*0.9 ; -{1154.} C107O2 = C107OH : 9.20D-14*0.3*RO2*0.9 ; - -# MT+OH autoxidation -{1155.} C10H17O3O2 = C10H17O5O2 : 2D17*exp(-1.2077D4/TEMP); -{1156.} C10H17O4O2 = C10H17O6O2 : 6D16*exp(-1.2077D4/TEMP); -{1157.} C10H17O5O2 = C10H17O7O2 : 6D16*exp(-1.2077D4/TEMP); -{1158.} C10H17O6O2 = C10H17O8O2 : 3D16*exp(-1.2077D4/TEMP); - -# Conversion of alkoxy radicals to peroxy radicals (RO + O2 - } RO2) -{1159.} C10H17O3O = C10H17O4O2 : KDEC ; -{1160.} C10H17O4O = C10H17O5O2 : KDEC ; -{1161.} C10H17O5O = C10H17O6O2 : KDEC ; -{1162.} C10H17O6O = C10H17O7O2 : KDEC ; -{1163.} C10H17O7O = C10H17O8O2 : KDEC ; - -#Functionalization of RO2 when they react with NO (RO2 + NO - } RO + NO2) -{1164.} C10H17O3O2 + NO = C10H17O3O + NO2 : 1.0*KRO2NO ; -{1165.} C10H17O4O2 + NO = C10H17O4O + NO2 : 0.9*KRO2NO ; -{1166.} C10H17O5O2 + NO = C10H17O5O + NO2 : 0.8*KRO2NO ; -{1167.} C10H17O6O2 + NO = C10H17O6O + NO2 : 0.7*KRO2NO ; -{1168.} C10H17O7O2 + NO = C10H17O7O + NO2 : 0.5*KRO2NO ; - -#Fragmentation of HOM RO2 when they react with NO: -{1169.} C10H17O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{1170.} C10H17O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{1171.} C10H17O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{1172.} C10H17O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.3 ; -{1173.} C10H17O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{1174.} C10H17O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; - -# RO2 + NO - } R=O + NO2 + HO2 -{1175.} C10H17O3O2 + NO = C10H16O4iso2 + NO2 + HO2 : 0.0 ; -{1176.} C10H17O4O2 + NO = C10H16O5iso2 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{1177.} C10H17O5O2 + NO = C10H16O6iso2 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{1178.} C10H17O6O2 + NO = C10H16O7iso2 + NO2 + HO2 : 0.6*KRO2NO*0.3*7D0/10D0 ; -{1179.} C10H17O7O2 + NO = C10H16O8iso2 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{1180.} C10H17O8O2 + NO = C10H16O9iso2 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; - -# RO2 + NO - } R-NO3 -{1181.} C10H17O3O2 + NO = C10H17O3NO3 : 0.0 ; -{1182.} C10H17O4O2 + NO = C10H17O4NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{1183.} C10H17O5O2 + NO = C10H17O5NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{1184.} C10H17O6O2 + NO = C10H17O6NO3 : 0.6*KRO2NO*0.3*3D0/10D0 ; -{1185.} C10H17O7O2 + NO = C10H17O7NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{1186.} C10H17O8O2 + NO = C10H17O8NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; - -# RO2 (R_HOM_Ox) + HO2 - } ROH (HOM_Ox) -{1187.} C10H17O3O2 + HO2 = C10H18O5 : KRO2HO2 ; -{1188.} C10H17O4O2 + HO2 = C10H18O6 : KRO2HO2 ; -{1189.} C10H17O5O2 + HO2 = C10H18O7 : KRO2HO2 ; -{1190.} C10H17O6O2 + HO2 = C10H18O8 : KRO2HO2 ; -{1191.} C10H17O7O2 + HO2 = C10H18O9 : KRO2HO2 ; -{1192.} C10H17O8O2 + HO2 = C10H18O10 : KRO2HO2 ; - -# RO2(MCM) + RO2(PRAM) - } ROOR -{1193.} APINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1194.} APINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1195.} APINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1196.} C107O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1197.} C109O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1198.} C106O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{1199.} C920CO3 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{1200.} C108O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{1201.} PINALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1202.} C96CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1203.} C923CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1204.} LIMAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1205.} LIMALBO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1206.} LIMCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1207.} LIMALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1208.} LIMBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1209.} LIMALAO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1210.} NAPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{1211.} NAPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{1212.} BPINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1213.} BPINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1214.} BPINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{1215.} C918CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{1216.} NC102O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{1217.} NC101O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{1218.} NLIMO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{1219.} NLIMALO2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{1220.} NC91CO3 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{1221.} NBPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{1222.} NBPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; - -{1223.} C96O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{1224.} C89CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1225.} C920O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1226.} C97O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1227.} C85CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1228.} C811CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1229.} C921O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1230.} C98O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1231.} C922O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{1232.} C923O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{1233.} C924O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1234.} C816CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1235.} NORLIMO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1236.} LMKAO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1237.} LMKBO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1238.} C926O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1239.} C817CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1240.} LMLKAO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1241.} LMLKBO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1242.} C823CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1243.} C925O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{1244.} NOPINAO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{1245.} NOPINBO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{1246.} NOPINCO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{1247.} NOPINDO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{1248.} C918O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1249.} C9DCO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1250.} C915O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1251.} C917O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1252.} C919O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1253.} C914O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1254.} C916O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1255.} C88CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{1256.} C87CO3 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{1257.} C822CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{1258.} NLMKAO2 + C10H17O3O2 = C19H33O6NO3 : 1E-13 ; - -{1259.} C85O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{1260.} C89O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{1261.} C86O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1262.} C811O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1263.} C810O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1264.} C812O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1265.} C813O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{1266.} C729CO3 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1267.} C816O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{1268.} C817O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1269.} C826O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1270.} C822O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{1271.} C818O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1272.} C823O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1273.} C819O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1274.} C727CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1275.} C731CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1276.} C824O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1277.} C820O2 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{1278.} C825O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1279.} C821O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1280.} C732CO3 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{1281.} C8BCO2 + C10H17O3O2 = C18H30O5 : 1E-13 ; -{1282.} C88O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{1283.} C718CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1284.} C87O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1285.} C721CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{1286.} NC826O2 + C10H17O3O2 = C18H31O7NO3 : 1E-13 ; - -{1287.} APINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1288.} APINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1289.} APINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1290.} C107O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1291.} C109O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1292.} C106O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{1293.} C920CO3 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{1294.} C108O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{1295.} PINALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1296.} C96CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1297.} C923CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1298.} LIMAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1299.} LIMALBO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1300.} LIMCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1301.} LIMALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1302.} LIMBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1303.} LIMALAO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1304.} NAPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{1305.} NAPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{1306.} BPINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1307.} BPINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1308.} BPINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{1309.} C918CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{1310.} NC102O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{1311.} NC101O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{1312.} NLIMO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{1313.} NLIMALO2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{1314.} NC91CO3 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{1315.} NBPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{1316.} NBPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; - -{1317.} C96O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{1318.} C89CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1319.} C920O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1320.} C97O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1321.} C85CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1322.} C811CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1323.} C921O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1324.} C98O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1325.} C922O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{1326.} C923O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{1327.} C924O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1328.} C816CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1329.} NORLIMO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1330.} LMKAO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1331.} LMKBO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1332.} C926O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1333.} C817CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1334.} LMLKAO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1335.} LMLKBO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1336.} C823CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1337.} C925O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{1338.} NOPINAO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{1339.} NOPINBO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{1340.} NOPINCO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{1341.} NOPINDO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{1342.} C918O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1343.} C9DCO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1344.} C915O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1345.} C917O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1346.} C919O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1347.} C914O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1348.} C916O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1349.} C88CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{1350.} C87CO3 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{1351.} C822CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{1352.} NLMKAO2 + C10H17O4O2 = C19H33O7NO3 : 1E-13 ; - -{1353.} C85O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{1354.} C89O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{1355.} C86O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1356.} C811O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1357.} C810O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1358.} C812O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1359.} C813O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{1360.} C729CO3 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1361.} C816O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{1362.} C817O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1363.} C826O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1364.} C822O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{1365.} C818O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1366.} C823O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1367.} C819O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1368.} C727CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1369.} C731CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1370.} C824O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1371.} C820O2 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{1372.} C825O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1373.} C821O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1374.} C732CO3 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{1375.} C8BCO2 + C10H17O4O2 = C18H30O6 : 1E-13 ; -{1376.} C88O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{1377.} C718CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1378.} C87O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1379.} C721CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{1380.} NC826O2 + C10H17O4O2 = C18H31O8NO3 : 1E-13 ; - -{1381.} APINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1382.} APINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1383.} APINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1384.} C107O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1385.} C109O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1386.} C106O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{1387.} C920CO3 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{1388.} C108O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{1389.} PINALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1390.} C96CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1391.} C923CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1392.} LIMAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1393.} LIMALBO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1394.} LIMCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1395.} LIMALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1396.} LIMBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1397.} LIMALAO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1398.} NAPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{1399.} NAPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{1400.} BPINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1401.} BPINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1402.} BPINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{1403.} C918CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{1404.} NC102O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{1405.} NC101O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{1406.} NLIMO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{1407.} NLIMALO2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{1408.} NC91CO3 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{1409.} NBPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{1410.} NBPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; - -{1411.} C96O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{1412.} C89CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1413.} C920O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1414.} C97O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1415.} C85CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1416.} C811CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1417.} C921O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1418.} C98O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1419.} C922O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{1420.} C923O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{1421.} C924O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1422.} C816CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1423.} NORLIMO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1424.} LMKAO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1425.} LMKBO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1426.} C926O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1427.} C817CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1428.} LMLKAO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1429.} LMLKBO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1430.} C823CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1431.} C925O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{1432.} NOPINAO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{1433.} NOPINBO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{1434.} NOPINCO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{1435.} NOPINDO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{1436.} C918O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1437.} C9DCO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1438.} C915O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1439.} C917O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1440.} C919O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1441.} C914O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1442.} C916O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1443.} C88CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{1444.} C87CO3 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{1445.} C822CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{1446.} NLMKAO2 + C10H17O5O2 = C19H33O8NO3 : 5E-13 ; - -{1447.} C85O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{1448.} C89O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{1449.} C86O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1450.} C811O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1451.} C810O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1452.} C812O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1453.} C813O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{1454.} C729CO3 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1455.} C816O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{1456.} C817O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1457.} C826O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1458.} C822O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{1459.} C818O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1460.} C823O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1461.} C819O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1462.} C727CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1463.} C731CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1464.} C824O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1465.} C820O2 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{1466.} C825O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1467.} C821O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1468.} C732CO3 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{1469.} C8BCO2 + C10H17O5O2 = C18H30O7 : 5E-13 ; -{1470.} C88O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{1471.} C718CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1472.} C87O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1473.} C721CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{1474.} NC826O2 + C10H17O5O2 = C18H31O9NO3 : 5E-13 ; - -{1475.} APINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1476.} APINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1477.} APINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1478.} C107O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1479.} C109O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1480.} C106O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{1481.} C920CO3 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{1482.} C108O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{1483.} PINALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1484.} C96CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1485.} C923CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1486.} LIMAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1487.} LIMALBO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1488.} LIMCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1489.} LIMALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1490.} LIMBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1491.} LIMALAO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1492.} NAPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{1493.} NAPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{1494.} BPINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1495.} BPINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1496.} BPINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{1497.} C918CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{1498.} NC102O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{1499.} NC101O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{1500.} NLIMO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{1501.} NLIMALO2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{1502.} NC91CO3 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{1503.} NBPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{1504.} NBPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; - -{1505.} C96O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{1506.} C89CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1507.} C920O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1508.} C97O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1509.} C85CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1510.} C811CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1511.} C921O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1512.} C98O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1513.} C922O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{1514.} C923O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{1515.} C924O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1516.} C816CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1517.} NORLIMO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1518.} LMKAO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1519.} LMKBO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1520.} C926O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1521.} C817CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1522.} LMLKAO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1523.} LMLKBO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1524.} C823CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1525.} C925O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{1526.} NOPINAO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{1527.} NOPINBO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{1528.} NOPINCO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{1529.} NOPINDO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{1530.} C918O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1531.} C9DCO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1532.} C915O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1533.} C917O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1534.} C919O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1535.} C914O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1536.} C916O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1537.} C88CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{1538.} C87CO3 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{1539.} C822CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{1540.} NLMKAO2 + C10H17O6O2 = C19H33O9NO3 : 2E-12 ; - -{1541.} C85O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{1542.} C89O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{1543.} C86O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1544.} C811O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1545.} C810O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1546.} C812O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1547.} C813O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{1548.} C729CO3 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1549.} C816O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{1550.} C817O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1551.} C826O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1552.} C822O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{1553.} C818O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1554.} C823O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1555.} C819O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1556.} C727CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1557.} C731CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1558.} C824O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1559.} C820O2 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{1560.} C825O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1561.} C821O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1562.} C732CO3 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{1563.} C8BCO2 + C10H17O6O2 = C18H30O8 : 2E-12 ; -{1564.} C88O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{1565.} C718CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1566.} C87O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1567.} C721CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{1568.} NC826O2 + C10H17O6O2 = C18H31O10NO3 : 2E-12 ; - -{1569.} APINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1570.} APINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1571.} APINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1572.} C107O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1573.} C109O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1574.} C106O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{1575.} C920CO3 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{1576.} C108O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{1577.} PINALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1578.} C96CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1579.} C923CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1580.} LIMAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1581.} LIMALBO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1582.} LIMCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1583.} LIMALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1584.} LIMBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1585.} LIMALAO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1586.} NAPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{1587.} NAPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{1588.} BPINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1589.} BPINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1590.} BPINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{1591.} C918CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{1592.} NC102O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{1593.} NC101O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{1594.} NLIMO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{1595.} NLIMALO2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{1596.} NC91CO3 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{1597.} NBPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{1598.} NBPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; - -{1599.} C96O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{1600.} C89CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1601.} C920O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1602.} C97O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1603.} C85CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1604.} C811CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1605.} C921O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1606.} C98O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1607.} C922O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{1608.} C923O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{1609.} C924O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1610.} C816CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1611.} NORLIMO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1612.} LMKAO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1613.} LMKBO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1614.} C926O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1615.} C817CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1616.} LMLKAO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1617.} LMLKBO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1618.} C823CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1619.} C925O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{1620.} NOPINAO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{1621.} NOPINBO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{1622.} NOPINCO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{1623.} NOPINDO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{1624.} C918O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1625.} C9DCO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1626.} C915O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1627.} C917O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1628.} C919O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1629.} C914O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1630.} C916O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1631.} C88CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{1632.} C87CO3 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{1633.} C822CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{1634.} NLMKAO2 + C10H17O7O2 = C19H33O10NO3 :3E-12 ; - -{1635.} C85O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{1636.} C89O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{1637.} C86O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1638.} C811O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1639.} C810O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1640.} C812O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1641.} C813O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{1642.} C729CO3 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1643.} C816O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{1644.} C817O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1645.} C826O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1646.} C822O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{1647.} C818O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1648.} C823O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1649.} C819O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1650.} C727CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1651.} C731CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1652.} C824O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1653.} C820O2 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{1654.} C825O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1655.} C821O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1656.} C732CO3 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{1657.} C8BCO2 + C10H17O7O2 = C18H30O9 : 3E-12 ; -{1658.} C88O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{1659.} C718CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1660.} C87O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1661.} C721CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{1662.} NC826O2 + C10H17O7O2 = C18H31O11NO3 : 3E-12 ; - -{1663.} APINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1664.} APINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1665.} APINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1666.} C107O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1667.} C109O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1668.} C106O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{1669.} C920CO3 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{1670.} C108O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{1671.} PINALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1672.} C96CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1673.} C923CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1674.} LIMAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1675.} LIMALBO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1676.} LIMCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1677.} LIMALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1678.} LIMBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1679.} LIMALAO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1680.} NAPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{1681.} NAPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{1682.} BPINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1683.} BPINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1684.} BPINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{1685.} C918CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{1686.} NC102O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{1687.} NC101O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{1688.} NLIMO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{1689.} NLIMALO2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{1690.} NC91CO3 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{1691.} NBPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{1692.} NBPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; - -{1693.} C96O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{1694.} C89CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1695.} C920O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1696.} C97O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1697.} C85CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1698.} C811CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1699.} C921O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1700.} C98O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1701.} C922O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{1702.} C923O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{1703.} C924O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1704.} C816CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1705.} NORLIMO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1706.} LMKAO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1707.} LMKBO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1708.} C926O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1709.} C817CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1710.} LMLKAO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1711.} LMLKBO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1712.} C823CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1713.} C925O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{1714.} NOPINAO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{1715.} NOPINBO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{1716.} NOPINCO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{1717.} NOPINDO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{1718.} C918O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1719.} C9DCO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1720.} C915O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1721.} C917O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1722.} C919O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1723.} C914O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1724.} C916O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1725.} C88CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{1726.} C87CO3 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{1727.} C822CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{1728.} NLMKAO2 + C10H17O8O2 = C19H33O11NO3 :3E-12 ; - -{1729.} C85O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{1730.} C89O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{1731.} C86O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1732.} C811O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1733.} C810O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1734.} C812O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1735.} C813O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{1736.} C729CO3 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1737.} C816O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{1738.} C817O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1739.} C826O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1740.} C822O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{1741.} C818O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1742.} C823O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1743.} C819O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1744.} C727CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1745.} C731CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1746.} C824O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1747.} C820O2 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{1748.} C825O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1749.} C821O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1750.} C732CO3 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{1751.} C8BCO2 + C10H17O8O2 = C18H30O10 : 3E-12 ; -{1752.} C88O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{1753.} C718CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1754.} C87O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1755.} C721CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{1756.} NC826O2 + C10H17O8O2 = C18H31O12NO3 : 3E-12 ; - -# RO2(MCM pool) + RO2(PRAM)- } RC=O + ROH, or RO2(MCM pool) + RO2(PRAM) - } RO + RO + O2, or -# RO2(MCM pool) + RO2(PRAM) - } ROH + RC=O - -{1757.} C10H17O3O2 = C10H16O4iso2 : 5E-12*0.2*RO2 ; -{1758.} C10H17O3O2 = C10H17O3O : 5E-12*0.6*RO2 ; -{1759.} C10H17O3O2 = C10H18O4 : 5E-12*0.2*RO2 ; - -{1760.} C10H17O4O2 = C10H16O5iso2 : 5E-12*0.2*RO2 ; -{1761.} C10H17O4O2 = C10H17O4O : 5E-12*0.6*RO2 ; -{1762.} C10H17O4O2 = C10H18O5 : 5E-12*0.2*RO2 ; - -{1763.} C10H17O5O2 = C10H16O6iso2 : 8E-12*0.2*RO2 ; -{1764.} C10H17O5O2 = C10H17O5O : 8E-12*0.6*RO2 ; -{1765.} C10H17O5O2 = C10H18O6 : 8E-12*0.2*RO2 ; - -{1766.} C10H17O6O2 = C10H16O7iso2 : 1E-11*0.3*RO2 ; -{1767.} C10H17O6O2 = C10H17O6O : 1E-11*0.4*RO2 ; -{1768.} C10H17O6O2 = C10H18O7 : 1E-11*0.3*RO2 ; - -{1769.} C10H17O7O2 = C10H16O8iso2 : 1E-11*0.4*RO2 ; -{1770.} C10H17O7O2 = C10H17O7O : 1E-11*0.2*RO2 ; -{1771.} C10H17O7O2 = C10H18O8 : 1E-11*0.4*RO2 ; - -{1772.} C10H17O8O2 = C10H16O9iso2 : 1E-11*0.5*RO2 ; -{1773.} C10H17O8O2 = C10H18O9 : 1E-11*0.5*RO2 ; -# PRAM finishes -# additional components -{1774.} C1 = C1 : 0.0 ; -{1775.} C2 = C2 : 0.0 ; -{1776.} C3 = C3 : 0.0 ; -{1777.} C4 = C4 : 0.0 ; -{1778.} C5 = C5 : 0.0 ; -{1779.} C6 = C6 : 0.0 ; -{1780.} C7 = C7 : 0.0 ; -{1781.} C8 = C8 : 0.0 ; -{1782.} C9 = C9 : 0.0 ; -{1783.} C10 = C10 : 0.0 ; -{1784.} C11 = C11 : 0.0 ; -{1785.} C12 = C12 : 0.0 ; -{1786.} C13 = C13 : 0.0 ; -{1787.} C14 = C14 : 0.0 ; \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/mcmAP_scheme.kpp b/PyCHAM/input/Baker2024/mcmAP_scheme.kpp deleted file mode 100755 index c6b78c9d..00000000 --- a/PyCHAM/input/Baker2024/mcmAP_scheme.kpp +++ /dev/null @@ -1,1441 +0,0 @@ -*********************************************************** ; -* Citation -* -* A citation to -* the MCM website and the relevant mechanism construction -* protocols should be given in any publication using -* information obtained from this source, using the following -* or comparable wording: -* -* The chemical mechanistic -* information was taken from the Master Chemical Mechanism, -* MCM v3.3.1 (reference), via website: -* http:#mcm.york.ac.uk/ -* -* The reference should be: -* -* -* For non-aromatic schemes: -* -* Jenkin et al., -* Atmos. Environ., 31, 81, 1997 -* [doi:10.1016/S1352-2310(96)00105-7] -* Saunders et -* al., Atmos. Chem. Phys., 3, 161, 2003 -* [doi:10.5194/acp-3-161-2003] -* -* For aromatic -* schemes: -* -* Jenkin et al., Atmos. Chem. Phys., -* 3, 181, 2003 [doi:10.5194/acp-3-181-2003] -* Bloss et -* al., Atmos. Chem. Phys., 5, 641, 2005 -* [doi:10.5194/acp-5-641-2005] -* -* For the -* β-caryophyllene scheme: -* -* Jenkin et al., -* Atmos. Chem. Phys., 12, 5275, 2012 -* [doi:10.5194/acp-12-5275-2012] -* -* For the isoprene -* scheme: -* -* Jenkin et al., Atmos. Chem. Phys., -* 15, 11433-11459, 2015 [doi:10.5194/acp-15-11433-2015] -********************************************************** ;} -#INLINE F90_GLOBAL -REAL(dp) :: K298CH3O2, KAPHO2, KAPNO, KCH3O2, KDEC, KMT05, KMT06, KNO3AL, KRO2HO2, & - KRO2NO, KRO2NO3, KROSEC, FCD, KD0, KDI, KRD, NCD, FD, KBPAN, FCC, KC0, & - KCI, KRC, NC, FC, KFPAN, FC1, K10, K1I, KR1, NC1, F1, KMT01, FC2, K20, & - K2I, KR2, NC2, F2, KMT02, FC3, K30, K3I, KR3, NC3, F3, KMT03, FC4, K40, & - K4I, KR4, NC4, F4, KMT04, FC7, K70, K7I, KR7, NC7, F7, KMT07, FC8, K80, & - K8I, KR8, NC8, F8, KMT08, FC9, K90, K9I, KR9, NC9, F9, KMT09, FC10, K100, & - K10I, KR10, NC10, F10, KMT10, K3, K4, K1, K2, KMT11, FC12, K120, K12I, & - KR12, NC12, F12, KMT12, FC13, K130, K13I, KR13, NC13, F13, KMT13, FC14, & - K140, K14I, KR14, NC14, F14, KMT14 - REAL(dp), DIMENSION(24) :: J - REAL(dp) :: zenith - REAL(dp) :: M, N2, O2, RO2, H2O -#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR -H2O = IGNORE ; -O = IGNORE ; -O3 = IGNORE ; -NO = IGNORE ; -NO2 = IGNORE ; -NO3 = IGNORE ; -O1D = IGNORE ; -N2O5 = IGNORE ; -OH = IGNORE ; -HO2 = IGNORE ; -H2 = IGNORE ; -CO = IGNORE ; -H2O2 = IGNORE ; -HONO = IGNORE ; -HNO3 = IGNORE ; -HO2NO2 = IGNORE ; -SO2 = IGNORE ; -SO3 = IGNORE ; -HSO3 = IGNORE ; -NA = IGNORE ; -SA = IGNORE ; -CH3O2 = IGNORE ; -CH4 = IGNORE ; -CH3O = IGNORE ; -CH3NO3 = IGNORE ; -HCHO = IGNORE ; -CH3O2NO2 = IGNORE ; -CH3OOH = IGNORE ; -CH3OH = IGNORE ; -BIACETO2 = IGNORE ; -CO23C4CHO = IGNORE ; -CH3CO3 = IGNORE ; -HCOCH2CO3 = IGNORE ; -CO23C4CO3 = IGNORE ; -C5PAN9 = IGNORE ; -CO23C4CO3H = IGNORE ; -CO23C3CHO = IGNORE ; -HCOCH2CHO = IGNORE ; -HCOCH2O2 = IGNORE ; -C3PAN2 = IGNORE ; -HCOCH2CO3H = IGNORE ; -HCOCH2CO2H = IGNORE ; -GLYOX = IGNORE ; -BIACETO = IGNORE ; -BIACETOOH = IGNORE ; -BIACETOH = IGNORE ; -HOCH2CO3 = IGNORE ; -CL = IGNORE ; -HOCH2CHO = IGNORE ; -PHAN = IGNORE ; -HOCH2CO3H = IGNORE ; -HOCH2CO2H = IGNORE ; -ACETOL = IGNORE ; -MGLYOX = IGNORE ; -CH3COCH2O = IGNORE ; -CH3COCH2O2 = IGNORE ; -HCOCO = IGNORE ; -HCOCO3 = IGNORE ; -HCOCO3H = IGNORE ; -HCOCO2H = IGNORE ; -HMVKAO = IGNORE ; -HMVKAO2 = IGNORE ; -HMVKANO3 = IGNORE ; -HMVKAOOH = IGNORE ; -HO12CO3C4 = IGNORE ; -CO2H3CHO = IGNORE ; -CO2H3CO3 = IGNORE ; -C4PAN6 = IGNORE ; -CO2H3CO3H = IGNORE ; -PAN = IGNORE ; -CH3CO3H = IGNORE ; -CH3CO2H = IGNORE ; -HCOCH2O = IGNORE ; -HCOCH2OOH = IGNORE ; -CH3COCH3 = IGNORE ; -HYPERACET = IGNORE ; -CHOC3COCO3 = IGNORE ; -CHOC3COO2 = IGNORE ; -CHOC3COO = IGNORE ; -CHOC3COPAN = IGNORE ; -CHOC3COOOH = IGNORE ; -C413COOOH = IGNORE ; -C4CODIAL = IGNORE ; -C312COCO3 = IGNORE ; -CHOCOCH2O2 = IGNORE ; -CHOCOCH2O = IGNORE ; -C312COPAN = IGNORE ; -C312COCO3H = IGNORE ; -ALCOCH2OOH = IGNORE ; -C33CO = IGNORE ; -H1CO23CHO = IGNORE ; -APINAO2 = IGNORE ; -APINENE = IGNORE ; -APINBO2 = IGNORE ; -APINCO2 = IGNORE ; -APINAO = IGNORE ; -APINANO3 = IGNORE ; -PINAL = IGNORE ; -APINAOOH = IGNORE ; -APINBOH = IGNORE ; -C96O2 = IGNORE ; -C96CO3 = IGNORE ; -PINALO2 = IGNORE ; -C96O = IGNORE ; -C96NO3 = IGNORE ; -C97O2 = IGNORE ; -C97O = IGNORE ; -C98O2 = IGNORE ; -C98O = IGNORE ; -C98NO3 = IGNORE ; -C614O2 = IGNORE ; -C614O = IGNORE ; -C614NO3 = IGNORE ; -PINALO = IGNORE ; -PINALNO3 = IGNORE ; -C106O2 = IGNORE ; -C106O = IGNORE ; -C106NO3 = IGNORE ; -C716O2 = IGNORE ; -C716O = IGNORE ; -CO13C4CHO = IGNORE ; -C10PAN2 = IGNORE ; -PERPINONIC = IGNORE ; -PINONIC = IGNORE ; -C96OOH = IGNORE ; -C96OH = IGNORE ; -NORPINAL = IGNORE ; -C97OOH = IGNORE ; -C97OH = IGNORE ; -C98OOH = IGNORE ; -C98OH = IGNORE ; -C614OOH = IGNORE ; -C614OH = IGNORE ; -C614CO = IGNORE ; -PINALOOH = IGNORE ; -PINALOH = IGNORE ; -C106OOH = IGNORE ; -C106OH = IGNORE ; -C716OOH = IGNORE ; -C716OH = IGNORE ; -CO235C6CHO = IGNORE ; -H3C25C6O2 = IGNORE ; -H3C25C6CO3 = IGNORE ; -H3C25C6O = IGNORE ; -H3C2C4CO3 = IGNORE ; -H3C2C4PAN = IGNORE ; -H3C2C4CO3H = IGNORE ; -H3C2C4CO2H = IGNORE ; -H3C25C5CHO = IGNORE ; -H3C25C6PAN = IGNORE ; -H3C25CCO3H = IGNORE ; -H3C25CCO2H = IGNORE ; -H3C25C6OOH = IGNORE ; -H3C25C6OH = IGNORE ; -C85O2 = IGNORE ; -C85CO3 = IGNORE ; -C85O = IGNORE ; -C86O2 = IGNORE ; -C86O = IGNORE ; -C511O2 = IGNORE ; -C511O = IGNORE ; -CO235C5CHO = IGNORE ; -CO235C6CO3 = IGNORE ; -CO235C6O2 = IGNORE ; -CO235C6O = IGNORE ; -C9PAN2 = IGNORE ; -C85CO3H = IGNORE ; -C85OOH = IGNORE ; -C86OOH = IGNORE ; -C511OOH = IGNORE ; -C7PAN3 = IGNORE ; -C235C6CO3H = IGNORE ; -CO235C6OOH = IGNORE ; -APINBO = IGNORE ; -APINBNO3 = IGNORE ; -APINBOOH = IGNORE ; -APINBCO = IGNORE ; -NAPINAO2 = IGNORE ; -NAPINBO2 = IGNORE ; -NAPINAO = IGNORE ; -NAPINAOOH = IGNORE ; -NAPINBO = IGNORE ; -NC101CO = IGNORE ; -NAPINBOOH = IGNORE ; -NC101O2 = IGNORE ; -NC101O = IGNORE ; -NC102O2 = IGNORE ; -NC102O = IGNORE ; -NC71O2 = IGNORE ; -NC71O = IGNORE ; -NC71CO = IGNORE ; -NC101OOH = IGNORE ; -NC102OOH = IGNORE ; -NC71OOH = IGNORE ; -NC72O2 = IGNORE ; -NC72O = IGNORE ; -NC61CO3 = IGNORE ; -NC72OOH = IGNORE ; -NC6PAN1 = IGNORE ; -NC61CO3H = IGNORE ; -APINCO = IGNORE ; -APINCNO3 = IGNORE ; -C720O2 = IGNORE ; -APINCOOH = IGNORE ; -APINCOH = IGNORE ; -HCC7CO = IGNORE ; -C720O = IGNORE ; -C720NO3 = IGNORE ; -C720OOH = IGNORE ; -C720OH = IGNORE ; -C719O2 = IGNORE ; -C719O = IGNORE ; -C719NO3 = IGNORE ; -C719OOH = IGNORE ; -C719OH = IGNORE ; -APINOOA = IGNORE ; -APINOOB = IGNORE ; -C107O2 = IGNORE ; -C109O2 = IGNORE ; -C107O = IGNORE ; -C108O2 = IGNORE ; -C108O = IGNORE ; -C108NO3 = IGNORE ; -C717O2 = IGNORE ; -C717O = IGNORE ; -C717NO3 = IGNORE ; -C107OOH = IGNORE ; -C107OH = IGNORE ; -C108OOH = IGNORE ; -C108OH = IGNORE ; -C717OOH = IGNORE ; -C717OH = IGNORE ; -C109O = IGNORE ; -C89CO3 = IGNORE ; -C920CO3 = IGNORE ; -C109OOH = IGNORE ; -C109OH = IGNORE ; -C109CO = IGNORE ; -C920O2 = IGNORE ; -C920O = IGNORE ; -C921O2 = IGNORE ; -C921O = IGNORE ; -C922O2 = IGNORE ; -C922O = IGNORE ; -C621O2 = IGNORE ; -C621O = IGNORE ; -H1C23C4CHO = IGNORE ; -H1C23C4O2 = IGNORE ; -H1C23C4CO3 = IGNORE ; -H1C23C4O = IGNORE ; -H1C23C4PAN = IGNORE ; -HC23C4CO3H = IGNORE ; -H1C23C4OOH = IGNORE ; -C920PAN = IGNORE ; -C920CO3H = IGNORE ; -HOPINONIC = IGNORE ; -C920OOH = IGNORE ; -C921OOH = IGNORE ; -C922OOH = IGNORE ; -C621OOH = IGNORE ; -APINBOO = IGNORE ; -C89CO2 = IGNORE ; -C89O = IGNORE ; -C89O2 = IGNORE ; -C89NO3 = IGNORE ; -C810O2 = IGNORE ; -C810O = IGNORE ; -C810NO3 = IGNORE ; -C514O2 = IGNORE ; -C514O = IGNORE ; -C514NO3 = IGNORE ; -C89PAN = IGNORE ; -C89CO3H = IGNORE ; -C89CO2H = IGNORE ; -C89OOH = IGNORE ; -C89OH = IGNORE ; -C810OOH = IGNORE ; -C810OH = IGNORE ; -C514OOH = IGNORE ; -C514OH = IGNORE ; -C811CO3 = IGNORE ; -C811O2 = IGNORE ; -C811O = IGNORE ; -C812O2 = IGNORE ; -C812O = IGNORE ; -C813O2 = IGNORE ; -C813O = IGNORE ; -C813NO3 = IGNORE ; -C516O2 = IGNORE ; -C811CO3H = IGNORE ; -PINIC = IGNORE ; -C811PAN = IGNORE ; -C811OOH = IGNORE ; -C811OH = IGNORE ; -C721CHO = IGNORE ; -C812OOH = IGNORE ; -C812OH = IGNORE ; -C813OOH = IGNORE ; -C813OH = IGNORE ; -CO13C3CO2H = IGNORE ; -C721O2 = IGNORE ; -C721CO3 = IGNORE ; -C721O = IGNORE ; -C722O2 = IGNORE ; -C722O = IGNORE ; -C44O2 = IGNORE ; -C44O = IGNORE ; -C721PAN = IGNORE ; -C721CO3H = IGNORE ; -NORPINIC = IGNORE ; -C721OOH = IGNORE ; -C722OOH = IGNORE ; -C44OOH = IGNORE ; -C811NO3 = IGNORE ; -C516O = IGNORE ; -C516OOH = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong! - O O3 NO NO2 NO3 O1D N2O5 OH HO2 H2 CO H2O2 HONO HNO3 HO2NO2 SO2 SO3 HSO3 NA - SA CL -} -#INLINE F90_RCONST - RO2 = C(ind_CH3O2) + C(ind_BIACETO2) + C(ind_CH3CO3) + C(ind_HCOCH2CO3) + & - C(ind_CO23C4CO3) + C(ind_HCOCH2O2) + C(ind_HOCH2CO3) + & - C(ind_CH3COCH2O2) + C(ind_HCOCO3) + C(ind_HMVKAO2) + C(ind_CO2H3CO3) + & - C(ind_CHOC3COCO3) + C(ind_CHOC3COO2) + C(ind_C312COCO3) + & - C(ind_CHOCOCH2O2) + C(ind_APINAO2) + C(ind_APINBO2) + C(ind_APINCO2) + & - C(ind_C96O2) + C(ind_C96CO3) + C(ind_PINALO2) + C(ind_C97O2) + & - C(ind_C98O2) + C(ind_C614O2) + C(ind_C106O2) + C(ind_C716O2) + & - C(ind_H3C25C6O2) + C(ind_H3C25C6CO3) + C(ind_H3C2C4CO3) + & - C(ind_C85O2) + C(ind_C85CO3) + C(ind_C86O2) + C(ind_C511O2) + & - C(ind_CO235C6CO3) + C(ind_CO235C6O2) + C(ind_NAPINAO2) + & - C(ind_NAPINBO2) + C(ind_NC101O2) + C(ind_NC102O2) + C(ind_NC71O2) + & - C(ind_NC72O2) + C(ind_NC61CO3) + C(ind_C720O2) + C(ind_C719O2) + & - C(ind_C107O2) + C(ind_C109O2) + C(ind_C108O2) + C(ind_C717O2) + & - C(ind_C89CO3) + C(ind_C920CO3) + C(ind_C920O2) + C(ind_C921O2) + & - C(ind_C922O2) + C(ind_C621O2) + C(ind_H1C23C4O2) + C(ind_H1C23C4CO3) + & - C(ind_C89O2) + C(ind_C810O2) + C(ind_C514O2) + C(ind_C811CO3) + & - C(ind_C811O2) + C(ind_C812O2) + C(ind_C813O2) + C(ind_C516O2) + & - C(ind_C721O2) + C(ind_C721CO3) + C(ind_C722O2) + C(ind_C44O2) -K298CH3O2 = 3.5E-13 -KAPHO2 = 5.2E-13*EXP(980./TEMP) -KAPNO = 7.5E-12*EXP(290./TEMP) -KCH3O2 = 1.03E-13*EXP(365./TEMP) -KDEC = 1.00E+06 -KMT05 = 1.44E-13*(1.+(M/4.2E+19)) -KMT06 = 1. + (1.40E-21*EXP(2200./TEMP)*C(ind_H2O)) -KNO3AL = 1.44E-12*EXP(-1862./TEMP) -KRO2HO2 = 2.91E-13*EXP(1300./TEMP) -KRO2NO = 2.7E-12*EXP(360./TEMP) -KRO2NO3 = 2.3E-12 -KROSEC = 2.50E-14*EXP(-300./TEMP) -FCD = 0.30 -KD0 = 1.10E-05*M*EXP(-10100./TEMP) -KDI = 1.90E17*EXP(-14100./TEMP) -KRD = KD0/KDI -NCD = 0.75-1.27*(LOG10(FCD)) -FD = 10.**(LOG10(FCD)/(1.+(LOG10(KRD)/NCD)**(2.))) -KBPAN = (KD0*KDI)*FD/(KD0+KDI) -FCC = 0.30 -KC0 = 3.28E-28*M*(TEMP/300.)**(-6.87) -KCI = 1.125E-11*(TEMP/300.)**(-1.105) -KRC = KC0/KCI -NC = 0.75-1.27*(LOG10(FCC)) -FC = 10.**(LOG10(FCC)/(1.+(LOG10(KRC)/NC)**(2.))) -KFPAN = (KC0*KCI)*FC/(KC0+KCI) -FC1 = 0.85 -K10 = 1.0E-31*M*(TEMP/300.)**(-1.6) -K1I = 5.0E-11*(TEMP/300.)**(-0.3) -KR1 = K10/K1I -NC1 = 0.75-1.27*(LOG10(FC1)) -F1 = 10.**(LOG10(FC1)/(1.+(LOG10(KR1)/NC1)**(2.))) -KMT01 = (K10*K1I)*F1/(K10+K1I) -FC2 = 0.6 -K20 = 1.3E-31*M*(TEMP/300.)**(-1.5) -K2I = 2.3E-11*(TEMP/300.)**(0.24) -KR2 = K20/K2I -NC2 = 0.75-1.27*(LOG10(FC2)) -F2 = 10.**(LOG10(FC2)/(1.+(LOG10(KR2)/NC2)**(2.))) -KMT02 = (K20*K2I)*F2/(K20+K2I) -FC3 = 0.35 -K30 = 3.6E-30*M*(TEMP/300.)**(-4.1) -K3I = 1.9E-12*(TEMP/300.)**(0.2) -KR3 = K30/K3I -NC3 = 0.75-1.27*(LOG10(FC3)) -F3 = 10.**(LOG10(FC3)/(1.+(LOG10(KR3)/NC3)**(2.))) -KMT03 = (K30*K3I)*F3/(K30+K3I) -FC4 = 0.35 -K40 = 1.3E-3*M*(TEMP/300.)**(-3.5)*EXP(-11000./TEMP) -K4I = 9.7E+14*(TEMP/300.)**(0.1)*EXP(-11080./TEMP) -KR4 = K40/K4I -NC4 = 0.75-1.27*(LOG10(FC4)) -F4 = 10.**(LOG10(FC4)/(1.+(LOG10(KR4)/NC4)**(2.))) -KMT04 = (K40*K4I)*F4/(K40+K4I) -FC7 = 0.81 -K70 = 7.4E-31*M*(TEMP/300.)**(-2.4) -K7I = 3.3E-11*(TEMP/300.)**(-0.3) -KR7 = K70/K7I -NC7 = 0.75-1.27*(LOG10(FC7)) -F7 = 10.**(LOG10(FC7)/(1.+(LOG10(KR7)/NC7)**(2.))) -KMT07 = (K70*K7I)*F7/(K70+K7I) -FC8 = 0.41 -K80 = 3.2E-30*M*(TEMP/300.)**(-4.5) -K8I = 3.0E-11 -KR8 = K80/K8I -NC8 = 0.75-1.27*(LOG10(FC8)) -F8 = 10.**(LOG10(FC8)/(1.+(LOG10(KR8)/NC8)**(2.))) -KMT08 = (K80*K8I)*F8/(K80+K8I) -FC9 = 0.4 -K90 = 1.4E-31*M*(TEMP/300.)**(-3.1) -K9I = 4.0E-12 -KR9 = K90/K9I -NC9 = 0.75-1.27*(LOG10(FC9)) -F9 = 10.**(LOG10(FC9)/(1.+(LOG10(KR9)/NC9)**(2.))) -KMT09 = (K90*K9I)*F9/(K90+K9I) -FC10 = 0.4 -K100 = 4.10E-05*M*EXP(-10650./TEMP) -K10I = 6.0E+15*EXP(-11170./TEMP) -KR10 = K100/K10I -NC10 = 0.75-1.27*(LOG10(FC10)) -F10 = 10.**(LOG10(FC10)/(1.+(LOG10(KR10)/NC10)**(2.))) -KMT10 = (K100*K10I)*F10/(K100+K10I) -K3 = 6.50E-34*EXP(1335./TEMP) -K4 = 2.70E-17*EXP(2199./TEMP) -K1 = 2.40E-14*EXP(460./TEMP) -K2 = (K3*M)/(1.+(K3*M/K4)) -KMT11 = K1 + K2 -FC12 = 0.53 -K120 = 2.5E-31*M*(TEMP/300.)**(-2.6) -K12I = 2.0E-12 -KR12 = K120/K12I -NC12 = 0.75-1.27*(LOG10(FC12)) -F12 = 10.**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**(2.))) -KMT12 = (K120*K12I*F12)/(K120+K12I) -FC13 = 0.36 -K130 = 2.5E-30*M*(TEMP/300.)**(-5.5) -K13I = 1.8E-11 -KR13 = K130/K13I -NC13 = 0.75-1.27*(LOG10(FC13)) -F13 = 10.**(LOG10(FC13)/(1.+(LOG10(KR13)/NC13)**(2.))) -KMT13 = (K130*K13I)*F13/(K130+K13I) -FC14 = 0.36 -K140 = 9.0E-5*EXP(-9690./TEMP)*M -K14I = 1.1E+16*EXP(-10560./TEMP) -KR14 = K140/K14I -NC14 = 0.75-1.27*(LOG10(FC14)) -F14 = 10.**(LOG10(FC14)/(1.+(LOG10(KR14)/NC14)**(2.))) -KMT14 = (K140*K14I)*F14/(K140+K14I) -J(1) = 6.073E-05*(cos(zenith)**1.743)*exp(-0.474*(1./cos(zenith))) {MCM J=1.} -J(2) = 4.775E-04*(cos(zenith)**0.298)*exp(-0.08*(1./cos(zenith))) {MCM J=2.} -J(3) = 1.041E-05*(cos(zenith)**0.723)*exp(-0.279*(1./cos(zenith))) {MCM J=3.} -J(4) = 1.165E-02*(cos(zenith)**0.244)*exp(-0.267*(1./cos(zenith))) {MCM J=4.} -J(5) = 2.485E-02*(cos(zenith)**0.168)*exp(-0.108*(1./cos(zenith))) {MCM J=5.} -J(6) = 1.747E-01*(cos(zenith)**0.155)*exp(-0.125*(1./cos(zenith))) {MCM J=6.} -J(7) = 2.644E-03*(cos(zenith)**0.261)*exp(-0.288*(1./cos(zenith))) {MCM J=7.} -J(8) = 9.312E-07*(cos(zenith)**1.23)*exp(-0.307*(1./cos(zenith))) {MCM J=8.} -J(9) = 4.642E-05*(cos(zenith)**0.762)*exp(-0.353*(1./cos(zenith))) {MCM J=11.} -J(10) = 6.853E-05*(cos(zenith)**0.477)*exp(-0.323*(1./cos(zenith))) {MCM J=12.} -J(11) = 2.792E-05*(cos(zenith)**0.805)*exp(-0.338*(1./cos(zenith))) {MCM J=15.} -J(12) = 7.992E-07*(cos(zenith)**1.578)*exp(-0.271*(1./cos(zenith))) {MCM J=21.} -J(13) = 5.804E-06*(cos(zenith)**1.092)*exp(-0.377*(1./cos(zenith))) {MCM J=22.} -J(14) = 6.845E-05*(cos(zenith)**0.13)*exp(-0.201*(1./cos(zenith))) {MCM J=31.} -J(15) = 1.032E-05*(cos(zenith)**0.13)*exp(-0.201*(1./cos(zenith))) {MCM J=32.} -J(16) = 3.802E-05*(cos(zenith)**0.644)*exp(-0.312*(1./cos(zenith))) {MCM J=33.} -J(17) = 1.537E-04*(cos(zenith)**0.17)*exp(-0.208*(1./cos(zenith))) {MCM J=34.} -J(18) = 3.326E-04*(cos(zenith)**0.148)*exp(-0.215*(1./cos(zenith))) {MCM J=35.} -J(19) = 7.649E-06*(cos(zenith)**0.682)*exp(-0.279*(1./cos(zenith))) {MCM J=41.} -J(20) = 1.588E-06*(cos(zenith)**1.154)*exp(-0.318*(1./cos(zenith))) {MCM J=51.} -J(21) = 2.485E-06*(cos(zenith)**1.196)*exp(-0.328*(1./cos(zenith))) {MCM J=53.} -J(22) = 4.095E-06*(cos(zenith)**1.111)*exp(-0.316*(1./cos(zenith))) {MCM J=54.} -J(23) = 1.135E-05*(cos(zenith)**0.974)*exp(-0.309*(1./cos(zenith))) {MCM J=55.} -J(24) = 4.365E-05*(cos(zenith)**1.089)*exp(-0.323*(1./cos(zenith))) {MCM J=56.} -#ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS - {1 } O = O3 : 5.6E-34*N2*(TEMP/300.)**(-2.6)*O2+6.0E-34*O2*(TEMP/300.)**(-2.6)*O2 ; - {2 } O + O3 = 2O2 : 8.0E-12*EXP(-2060./TEMP) ; - {3 } NO + O = NO2 : KMT01 ; - {4 } NO2 + O = NO : 5.5E-12*EXP(188./TEMP) ; - {5 } NO2 + O = NO3 : KMT02 ; - {6 } O1D = O : 3.2E-11*EXP(67./TEMP)*O2+2.0E-11*EXP(130./TEMP)*N2 ; - {7 } NO + O3 = NO2 : 1.4E-12*EXP(-1310./TEMP) ; - {8 } NO2 + O3 = NO3 : 1.4E-13*EXP(-2470./TEMP) ; - {9 } NO + NO = NO2 + NO2 : 3.3E-39*EXP(530./TEMP)*O2 ; - {10 } NO + NO3 = NO2 + NO2 : 1.8E-11*EXP(110./TEMP) ; - {11 } NO2 + NO3 = NO + NO2 : 4.50E-14*EXP(-1260./TEMP) ; - {12 } NO2 + NO3 = N2O5 : KMT03 ; - {13 } O1D = OH + OH : 2.14E-10*C(ind_H2O) ; - {14 } O3 + OH = HO2 : 1.70E-12*EXP(-940./TEMP) ; - {15 } H2 + OH = HO2 : 7.7E-12*EXP(-2100./TEMP) ; - {16 } CO + OH = HO2 : KMT05 ; - {17 } H2O2 + OH = HO2 : 2.9E-12*EXP(-160./TEMP) ; - {18 } HO2 + O3 = OH : 2.03E-16*(TEMP/300.)**(4.57)*EXP(693./TEMP) ; - {19 } HO2 + OH = H2O + O2 : 4.8E-11*EXP(250./TEMP) ; - {20 } HO2 + HO2 = H2O2 : 2.20E-13*KMT06*EXP(600./TEMP)+1.90E-33*M*KMT06*EXP(980./TEMP) ; - {21 } NO + OH = HONO : KMT07 ; - {22 } NO2 + OH = HNO3 : KMT08 ; - {23 } NO3 + OH = HO2 + NO2 : 2.0E-11 ; - {24 } HO2 + NO = NO2 + OH : 3.45E-12*EXP(270./TEMP) ; - {25 } HO2 + NO2 = HO2NO2 : KMT09 ; - {26 } HO2NO2 + OH = NO2 : 3.2E-13*EXP(690./TEMP)*1.0 ; - {27 } HO2 + NO3 = NO2 + OH : 4.0E-12 ; - {28 } HONO + OH = NO2 : 2.5E-12*EXP(260./TEMP) ; - {29 } HNO3 + OH = NO3 : KMT11 ; - {30 } O + SO2 = SO3 : 4.0E-32*EXP(-1000./TEMP)*M ; - {31 } OH + SO2 = HSO3 : KMT12 ; - {32 } HSO3 = HO2 + SO3 : 1.3E-12*EXP(-330./TEMP)*O2 ; - {33 } HNO3 = NA : 6.00E-06 ; - {34 } N2O5 = NA + NA : 4.00E-04 ; - {35 } SO3 = SA : 1.20E-15*C(ind_H2O) ; - {36 } O3 + hv = O1D : J(1) ; - {37 } O3 + hv = O : J(2) ; - {38 } H2O2 + hv = OH + OH : J(3) ; - {39 } NO2 + hv = NO + O : J(4) ; - {40 } NO3 + hv = NO : J(5) ; - {41 } NO3 + hv = NO2 + O : J(6) ; - {42 } HONO + hv = NO + OH : J(7) ; - {43 } HNO3 + hv = NO2 + OH : J(8) ; - {44 } N2O5 = NO2 + NO3 : KMT04 ; - {45 } HO2NO2 = HO2 + NO2 : KMT10 ; - {46 } CH4 + OH = CH3O2 : 1.85E-12*EXP(-1690./TEMP) ; - {47 } CH3O2 + NO = CH3O + NO2 : 2.3E-12*EXP(360./TEMP)*0.999 ; - {48 } CH3O2 + NO = CH3NO3 : 2.3E-12*EXP(360./TEMP)*0.001 ; - {49 } CH3O = HCHO + HO2 : 7.2E-14*EXP(-1080./TEMP)*O2 ; - {50 } CH3O2 + NO2 = CH3O2NO2 : KMT13 ; - {51 } CH3O2NO2 = CH3O2 + NO2 : KMT14 ; - {52 } CH3O2 + NO3 = CH3O + NO2 : 1.2E-12 ; - {53 } CH3O2 + HO2 = CH3OOH : 3.8E-13*EXP(780./TEMP)*(1.-1./(1.+498.*EXP(-1160./TEMP))) ; - {54 } CH3O2 = CH3O : 2.*KCH3O2*RO2*7.18*EXP(-885./TEMP) ; - {55 } CH3O2 = HCHO : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; - {56 } CH3O2 = CH3OH : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; - {57 } CH3NO3 + OH = HCHO + NO2 : 4.0E-13*EXP(-845./TEMP) ; - {58 } CH3NO3 + hv = CH3O + NO2 : J(20) ; - {59 } CH3OOH + OH = CH3O2 : 5.3E-12*EXP(190./TEMP)*0.6 ; - {60 } CH3OOH + OH = HCHO + OH : 5.3E-12*EXP(190./TEMP)*0.4 ; - {61 } CH3OOH + hv = CH3O + OH : J(19) ; - {62 } CO23C4CHO + hv = BIACETO2 + CO + HO2 : J(11) ; - {63 } CO23C4CHO + hv = CH3CO3 + HCOCH2CO3 : J(18) ; - {64 } CO23C4CHO + OH = CO23C4CO3 : 6.65E-11 ; - {65 } CO23C4CHO + NO3 = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; - {66 } CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; - {67 } CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; - {68 } C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; - {69 } CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; - {70 } CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; - {71 } CO23C4CO3 = BIACETO2 : 1.00E-11*RO2 ; - {72 } C5PAN9 + OH = CO + CO23C3CHO + NO2 : 3.12E-13 ; - {73 } CO23C4CO3H + hv = BIACETO2 + OH : J(19)+J(11) ; - {74 } CO23C4CO3H + OH = CO23C4CO3 : 4.23E-12 ; - {75 } HCOCH2CHO + hv = CO + HCOCH2O2 + HO2 : J(11)*2. ; - {76 } HCOCH2CHO + OH = HCOCH2CO3 : 4.29E-11 ; - {77 } HCOCH2CHO + NO3 = HCOCH2CO3 + HNO3 : 2.*KNO3AL*2.4 ; - {78 } HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; - {79 } HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; - {80 } C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; - {81 } HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; - {82 } HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; - {83 } HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; - {84 } HCOCH2CO3 = HCOCH2O2 : 1.00E-11*0.7*RO2 ; - {85 } HCOCH2CO3 = HCOCH2CO2H : 1.00E-11*0.3*RO2 ; - {86 } C3PAN2 + OH = CO + GLYOX + NO2 : 2.10E-11 ; - {87 } HCOCH2CO3H + OH = HCOCH2CO3 : 2.49E-11 ; - {88 } HCOCH2CO3H + hv = HCOCH2O2 + OH : J(19)+J(11) ; - {89 } HCOCH2CO2H + OH = HCOCH2O2 : 2.14E-11 ; - {90 } HCOCH2CO2H + hv = HCOCH2O2 + HO2 : J(11) ; - {91 } BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; - {92 } BIACETO = CH3CO3 + CO + HCHO : KDEC ; - {93 } BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; - {94 } BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; - {95 } BIACETO2 = BIACETO : 2.00E-12*0.6*RO2 ; - {96 } BIACETO2 = BIACETOH : 2.00E-12*0.2*RO2 ; - {97 } BIACETO2 = CO23C3CHO : 2.00E-12*0.2*RO2 ; - {98 } BIACETOOH + OH = CO23C3CHO + OH : 5.99E-12 ; - {99 } BIACETOOH + OH = BIACETO2 : 1.90E-12*EXP(190./TEMP) ; - {100 } BIACETOOH + hv = BIACETO + OH : J(19)+J(18) ; - {101 } BIACETOH + OH = CO23C3CHO + HO2 : 2.69E-12 ; - {102 } BIACETOH + hv = CH3CO3 + HOCH2CO3 : J(18) ; - {103 } CO23C3CHO + OH = CH3CO3 + CO + CO : 1.23E-11 ; - {104 } CO23C3CHO + NO3 = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; - {105 } CH4 + CL = CH3O2 : 6.6E-12*EXP(-1240./TEMP) ; - {106 } HOCH2CHO + OH = HOCH2CO3 : 1.00E-11*0.800 ; - {107 } HOCH2CHO + OH = GLYOX + HO2 : 1.00E-11*0.200 ; - {108 } HOCH2CHO + hv = CO + HCHO + HO2 + HO2 : J(11) ; - {109 } HOCH2CHO + NO3 = HNO3 + HOCH2CO3 : KNO3AL ; - {110 } HOCH2CO3 + NO2 = PHAN : KFPAN ; - {111 } PHAN = HOCH2CO3 + NO2 : KBPAN ; - {112 } HOCH2CO3 + NO = HCHO + HO2 + NO2 : KAPNO ; - {113 } HOCH2CO3 + NO3 = HCHO + HO2 + NO2 : KRO2NO3*1.74 ; - {114 } HO2 + HOCH2CO3 = HOCH2CO3H : KAPHO2*0.41 ; - {115 } HO2 + HOCH2CO3 = HOCH2CO2H + O3 : KAPHO2*0.15 ; - {116 } HOCH2CO3 = HCHO + HO2 : 1.00E-11*0.7*RO2 ; - {117 } HOCH2CO3 = HOCH2CO2H : 1.00E-11*0.3*RO2 ; - {118 } HOCH2CO2H + OH = HCHO + HO2 : 2.73E-12 ; - {119 } HOCH2CO3H + hv = HCHO + HO2 + OH : J(19) ; - {120 } HOCH2CO3H + OH = HOCH2CO3 : 6.19E-12 ; - {121 } ACETOL + OH = HO2 + MGLYOX : 1.6E-12*EXP(305./TEMP) ; - {122 } ACETOL + hv = CH3CO3 + HCHO + HO2 : J(13) ; - {123 } CH3O2 + HO2 = HCHO : 3.8E-13*EXP(780./TEMP)*(1./(1.+498.*EXP(-1160./TEMP))) ; - {124 } CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36E-13*EXP(1250./TEMP)*0.15 ; - {125 } GLYOX + hv = CO + CO + H2 : J(14) ; - {126 } GLYOX + hv = CO + HCHO : J(15) ; - {127 } GLYOX + hv = CO + CO + HO2 + HO2 : J(16) ; - {128 } GLYOX + OH = HCOCO : 3.1E-12*EXP(340./TEMP) ; - {129 } GLYOX + NO3 = HCOCO + HNO3 : KNO3AL ; - {130 } HCOCO3 + NO = CO + HO2 + NO2 : KAPNO ; - {131 } MGLYOX + hv = CH3CO3 + CO + HO2 : J(17) ; - {132 } MGLYOX + OH = CH3CO3 + CO : 1.9E-12*EXP(575./TEMP) ; - {133 } MGLYOX + NO3 = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; - {134 } HCOCO3 + NO2 = CO + HO2 + NO3 : KFPAN ; - {135 } HCOCO3 + NO3 = CO + HO2 + NO2 : KRO2NO3*1.74 ; - {136 } HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; - {137 } HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; - {138 } HCOCO3 = CO + HO2 : 1.00E-11*0.7*RO2 ; - {139 } HCOCO3 = HCOCO2H : 1.00E-11*0.3*RO2 ; - {140 } HCOCO3H + OH = HCOCO3 : 1.58E-11 ; - {141 } HCOCO3H + hv = CO + HO2 + OH : J(19)+J(11) ; - {142 } HCOCO2H + OH = CO + HO2 : 1.23E-11 ; - {143 } HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; - {144 } HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; - {145 } HMVKAO = HCHO + HO2 + MGLYOX : KDEC ; - {146 } HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; - {147 } HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; - {148 } HMVKAO2 = HMVKAO : 2.00E-12*0.6*RO2 ; - {149 } HMVKAO2 = HO12CO3C4 : 2.00E-12*0.2*RO2 ; - {150 } HMVKAO2 = CO2H3CHO : 2.00E-12*0.2*RO2 ; - {151 } HMVKANO3 + OH = CO2H3CHO + NO2 : 2.23E-12 ; - {152 } HMVKAOOH + OH = CO2H3CHO + OH : 5.77E-11 ; - {153 } HMVKAOOH + hv = HMVKAO + OH : J(19) ; - {154 } HO12CO3C4 + OH = BIACETOH + HO2 : 1.88E-11 ; - {155 } HO12CO3C4 + hv = CH3CO3 + HO2 + HOCH2CHO : J(13) ; - {156 } CO2H3CHO + hv = CO + HO2 + HO2 + MGLYOX : J(11) ; - {157 } CO2H3CHO + OH = CO2H3CO3 : 2.45E-11 ; - {158 } CO2H3CHO + NO3 = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; - {159 } CO2H3CO3 + NO = HO2 + MGLYOX + NO2 : KAPNO ; - {160 } CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; - {161 } C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; - {162 } CO2H3CO3 + NO3 = HO2 + MGLYOX + NO2 : KRO2NO3*1.74 ; - {163 } CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; - {164 } CO2H3CO3 = HO2 + MGLYOX : 1.00E-11*RO2 ; - {165 } C4PAN6 + OH = CO + MGLYOX + NO2 : 3.74E-12 ; - {166 } CO2H3CO3H + OH = CO2H3CO3 : 7.34E-12 ; - {167 } CO2H3CO3H + hv = HO2 + MGLYOX + OH : J(19) ; - {168 } CO2H3CO3H + hv = CH3CO3 + HCOCO3H + HO2 : J(13) ; - {169 } HCHO + OH = CO + HO2 : 5.4E-12*EXP(135./TEMP) ; - {170 } HCHO + hv = CO + HO2 + HO2 : J(9) ; - {171 } HCHO + hv = CO + H2 : J(10) ; - {172 } HCHO + NO3 = CO + HNO3 + HO2 : 5.5E-16 ; - {173 } CH3CO3 + NO = CH3O2 + NO2 : 7.5E-12*EXP(290./TEMP) ; - {174 } CH3CO3 + NO2 = PAN : KFPAN ; - {175 } PAN = CH3CO3 + NO2 : KBPAN ; - {176 } CH3CO3 + NO3 = CH3O2 + NO2 : 4.0E-12 ; - {177 } CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; - {178 } CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; - {179 } CH3CO3 = CH3O2 : 1.00E-11*0.7*RO2 ; - {180 } CH3CO3 = CH3CO2H : 1.00E-11*0.3*RO2 ; - {181 } OH + PAN = CO + HCHO + NO2 : 3.E-14 ; - {182 } CH3CO3H + hv = CH3O2 + OH : J(19) ; - {183 } CH3CO3H + OH = CH3CO3 : 3.70E-12 ; - {184 } HCOCH2O2 + NO = HCOCH2O + NO2 : KRO2NO ; - {185 } HCOCH2O = CO + HCHO + HO2 : KDEC ; - {186 } HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; - {187 } HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; - {188 } HCOCH2O2 = HCOCH2O : 2.00E-12*0.6*RO2 ; - {189 } HCOCH2O2 = GLYOX : 2.00E-12*0.2*RO2 ; - {190 } HCOCH2O2 = HOCH2CHO : 2.00E-12*0.2*RO2 ; - {191 } HCOCH2OOH + hv = HCOCH2O + OH : J(19) ; - {192 } HCOCH2OOH + hv = CO + HCHO + HO2 + OH : J(11) ; - {193 } HCOCH2OOH + OH = HCOCH2O2 : 1.90E-12*EXP(190./TEMP) ; - {194 } HCOCH2OOH + OH = GLYOX + OH : 2.91E-11 ; - {195 } CH3COCH3 + hv = CH3CO3 + CH3O2 : J(12) ; - {196 } CH3COCH3 + OH = CH3COCH2O2 : 8.8E-12*EXP(-1320./TEMP) + 1.7E-14*EXP(423./TEMP) ; - {197 } CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; - {198 } CH3COCH2O = CH3CO3 + HCHO : KDEC ; - {199 } CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; - {200 } CH3COCH2O2 + HO2 = HYPERACET : 1.36E-13*EXP(1250./TEMP)*0.85 ; - {201 } CH3COCH2O2 = CH3COCH2O : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.6 ; - {202 } CH3COCH2O2 = MGLYOX : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; - {203 } CH3COCH2O2 = ACETOL : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; - {204 } HYPERACET + OH = CH3COCH2O2 : 1.90E-12*EXP(190./TEMP) ; - {205 } HYPERACET + OH = MGLYOX + OH : 8.39E-12 ; - {206 } HYPERACET + hv = CH3COCH2O + OH : J(19) ; - {207 } HYPERACET + hv = CH3CO3 + HCHO + OH : J(13) ; - {208 } CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; - {209 } CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; - {210 } CHOC3COO = HCHO + HCOCH2CO3 : KDEC ; - {211 } CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; - {212 } CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; - {213 } CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; - {214 } CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; - {215 } CHOC3COCO3 = CHOC3COO2 : 1.00E-11*RO2 ; - {216 } CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; - {217 } CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; - {218 } CHOC3COO2 = CHOC3COO : 2.00E-12*RO2 ; - {219 } CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19E-11 ; - {220 } CHOC3COOOH + OH = CHOC3COCO3 : 7.55E-11 ; - {221 } CHOC3COOOH + hv = CHOC3COO2 + OH : J(19)+J(13)+J(11) ; - {222 } C413COOOH + OH = CHOC3COO2 : 8.33E-11 ; - {223 } C413COOOH + hv = CHOC3COO + OH : J(19)+J(13)+J(11) ; - {224 } C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; - {225 } CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; - {226 } CHOCOCH2O = HCHO + HCOCO : KDEC ; - {227 } C312COCO3 + NO2 = C312COPAN : KFPAN ; - {228 } C312COPAN = C312COCO3 + NO2 : KBPAN ; - {229 } C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; - {230 } C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; - {231 } C312COCO3 = CHOCOCH2O2 : 1.00E-11*RO2 ; - {232 } CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; - {233 } CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; - {234 } CHOCOCH2O2 = CHOCOCH2O : 2.00E-12*RO2 ; - {235 } C312COPAN + OH = C33CO + CO + NO2 : 1.27E-11 ; - {236 } C312COCO3H + OH = C312COCO3 : 1.63E-11 ; - {237 } C312COCO3H + hv = CHOCOCH2O2 + OH : J(19)+J(17) ; - {238 } ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41E-11 ; - {239 } ALCOCH2OOH + hv = CHOCOCH2O + OH : J(19)+J(17) ; - {240 } CH3OH + OH = HCHO + HO2 : 2.85E-12*EXP(-345./TEMP) ; - {241 } C4CODIAL + hv = CHOCOCH2O2 + CO + HO2 : J(11) ; - {242 } C4CODIAL + hv = CO + HCOCH2CO3 + HO2 : J(17) ; - {243 } C4CODIAL + OH = C312COCO3 : 3.39E-11 ; - {244 } C4CODIAL + NO3 = C312COCO3 + HNO3 : 2.*KNO3AL*4.0 ; - {245 } CH3CO2H + OH = CH3O2 : 8.00E-13 ; - {246 } H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44E-11 ; - {247 } H1CO23CHO + hv = CO + CO + HO2 + HOCH2CO3 : J(17)+J(18) ; - {248 } APINENE + OH = APINAO2 : 1.2E-11*EXP(440./TEMP)*0.572 ; - {249 } APINENE + OH = APINBO2 : 1.2E-11*EXP(440./TEMP)*0.353 ; - {250 } APINENE + OH = APINCO2 : 1.2E-11*EXP(440./TEMP)*0.075 ; - {251 } APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; - {252 } APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; - {253 } APINAO = HO2 + PINAL : KDEC ; - {254 } APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; - {255 } APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; - {256 } APINAO2 = APINAO : 9.20E-14*RO2*0.7 ; - {257 } APINAO2 = APINBOH : 9.20E-14*RO2*0.3 ; - {258 } APINANO3 + OH = NO2 + PINAL : 5.50E-12 ; - {259 } APINAOOH + hv = APINAO + OH : J(19) ; - {260 } APINAOOH + OH = APINAO2 : 1.83E-11 ; - {261 } PINAL + hv = C96O2 + CO + HO2 : J(11) ; - {262 } OH + PINAL = C96CO3 : 5.2E-12*EXP(600./TEMP)*0.772 ; - {263 } OH + PINAL = PINALO2 : 5.2E-12*EXP(600./TEMP)*0.228 ; - {264 } NO3 + PINAL = C96CO3 + HNO3 : 2.0E-14 ; - {265 } C96CO3 + NO = C96O2 + NO2 : KAPNO ; - {266 } C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; - {267 } C96O2 + NO = C96NO3 : KRO2NO*0.157 ; - {268 } C96O = C97O2 : 4.20E+10*EXP(-3523./TEMP) ; - {269 } C97O2 + NO = C97O + NO2 : KRO2NO ; - {270 } C97O = C98O2 : KDEC ; - {271 } C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; - {272 } C98O2 + NO = C98NO3 : KRO2NO*0.118 ; - {273 } C98O = C614O2 + CH3COCH3 : KDEC ; - {274 } C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; - {275 } C614O2 + NO = C614NO3 : KRO2NO*0.098 ; - {276 } C614O = CO23C4CHO + HCHO + HO2 : KDEC ; - {277 } NO + PINALO2 = NO2 + PINALO : KRO2NO*0.950 ; - {278 } NO + PINALO2 = PINALNO3 : KRO2NO*0.050 ; - {279 } PINALO = C106O2 : KDEC ; - {280 } C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; - {281 } C106O2 + NO = C106NO3 : KRO2NO*0.125 ; - {282 } C106O = C716O2 + CH3COCH3 : KDEC ; - {283 } C716O2 + NO = C716O + NO2 : KRO2NO ; - {284 } C716O = CH3CO3 + CO13C4CHO : KDEC ; - {285 } C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; - {286 } C96CO3 + NO2 = C10PAN2 : KFPAN ; - {287 } C10PAN2 = C96CO3 + NO2 : KBPAN ; - {288 } C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; - {289 } C96CO3 + HO2 = O3 + PINONIC : KAPHO2*0.15 ; - {290 } C96CO3 = C96O2 : 1.00E-11*0.7*RO2 ; - {291 } C96CO3 = PINONIC : 1.00E-11*0.3*RO2 ; - {292 } C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; - {293 } C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; - {294 } C96O2 = C96O : 1.30E-12*0.6*RO2 ; - {295 } C96O2 = C96OH : 1.30E-12*0.2*RO2 ; - {296 } C96O2 = NORPINAL : 1.30E-12*0.2*RO2 ; - {297 } C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; - {298 } C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; - {299 } C97O2 = C97O : 6.70E-15*0.7*RO2 ; - {300 } C97O2 = C97OH : 6.70E-15*0.3*RO2 ; - {301 } C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; - {302 } C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; - {303 } C98O2 = C98O : 6.70E-15*0.7*RO2 ; - {304 } C98O2 = C98OH : 6.70E-15*0.3*RO2 ; - {305 } C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; - {306 } C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; - {307 } C614O2 = C614O : 8.80E-13*0.6*RO2 ; - {308 } C614O2 = C614OH : 8.80E-13*0.2*RO2 ; - {309 } C614O2 = C614CO : 8.80E-13*0.2*RO2 ; - {310 } NO3 + PINALO2 = NO2 + PINALO : KRO2NO3 ; - {311 } HO2 + PINALO2 = PINALOOH : KRO2HO2*0.914 ; - {312 } PINALO2 = PINALO : 6.70E-15*0.7*RO2 ; - {313 } PINALO2 = PINALOH : 6.70E-15*0.3*RO2 ; - {314 } C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; - {315 } C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; - {316 } C106O2 = C106O : 6.70E-15*0.7*RO2 ; - {317 } C106O2 = C106OH : 6.70E-15*0.3*RO2 ; - {318 } C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; - {319 } C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; - {320 } C716O2 = C716O : 8.80E-13*0.6*RO2 ; - {321 } C716O2 = C716OH : 8.80E-13*0.2*RO2 ; - {322 } C716O2 = CO235C6CHO : 8.80E-13*0.2*RO2 ; - {323 } C96NO3 + hv = C96O + NO2 : J(21)+J(13) ; - {324 } C96NO3 + OH = NO2 + NORPINAL : 2.88E-12 ; - {325 } C98NO3 + hv = C98O + NO2 : J(23)+J(18) ; - {326 } C98NO3 + OH = C614CO + CH3COCH3 + NO2 : 5.37E-12 ; - {327 } C614NO3 + hv = C614O + NO2 : J(18) ; - {328 } C614NO3 + OH = C614CO + NO2 : 71.11E-12 ; - {329 } PINALNO3 + hv = NO2 + PINALO : J(23)+J(11) ; - {330 } OH + PINALNO3 = CH3COCH3 + CO235C6CHO + NO2 : 2.25E-11 ; - {331 } C106NO3 + hv = C106O + NO2 : J(23)+J(11) ; - {332 } C106NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 7.03E-11 ; - {333 } C10PAN2 + OH = CO + NO2 + NORPINAL : 3.66E-12 ; - {334 } PERPINONIC + hv = C96O2 + OH : J(19)+J(13) ; - {335 } OH + PERPINONIC = C96CO3 : 9.73E-12 ; - {336 } C96OOH + hv = C96O + OH : J(19)+J(13) ; - {337 } C96OOH + OH = C96O2 : 1.90E-12*EXP(190./TEMP) ; - {338 } C96OOH + OH = NORPINAL + OH : 1.30E-11 ; - {339 } C97OOH + hv = C97O + OH : J(19)+J(13) ; - {340 } C97OOH + OH = C97O2 : 1.05E-11 ; - {341 } C98OOH + hv = C98O + OH : J(19)+J(18) ; - {342 } C98OOH + OH = C98O2 : 2.05E-11 ; - {343 } C614OOH + hv = C614O + OH : J(19)+J(18) ; - {344 } C614OOH + OH = C614CO + OH : 8.69E-11 ; - {345 } PINALOOH + hv = OH + PINALO : J(19)+J(11) ; - {346 } OH + PINALOOH = PINALO2 : 2.75E-11 ; - {347 } C106OOH + hv = C106O + OH : J(19)+J(11) ; - {348 } C106OOH + OH = C106O2 : 8.01E-11 ; - {349 } C716OOH + hv = C716O + OH : J(19)+J(11) ; - {350 } C716OOH + OH = CO235C6CHO + OH : 1.20E-10 ; - {351 } PINONIC + hv = C96O2 + HO2 : J(13) ; - {352 } OH + PINONIC = C96O2 : 6.65E-12 ; - {353 } C96OH + hv = C96O + HO2 : J(13) ; - {354 } C96OH + OH = HO2 + NORPINAL : 7.67E-12 ; - {355 } C97OH + hv = C97O + HO2 : J(13) ; - {356 } C97OH + OH = C97O : 7.20E-12 ; - {357 } C98OH + hv = C98O + HO2 : J(18) ; - {358 } C98OH + OH = C98O : 1.69E-11 ; - {359 } C614OH + hv = C614O + HO2 : J(18) ; - {360 } C614OH + OH = C614CO + HO2 : 3.78E-11 ; - {361 } PINALOH + hv = HO2 + PINALO : J(13) ; - {362 } OH + PINALOH = PINALO : 2.41E-11 ; - {363 } C106OH + hv = C106O + HO2 : J(11) ; - {364 } C106OH + OH = C106O : 7.66E-11 ; - {365 } C716OH + hv = CO + H3C25C6O2 + HO2 : J(11) ; - {366 } C716OH + OH = CO235C6CHO + HO2 : 8.92E-11*0.232 ; - {367 } C716OH + OH = H3C25C6CO3 : 8.92E-11*0.768 ; - {368 } C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; - {369 } H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; - {370 } H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; - {371 } H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; - {372 } H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; - {373 } H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; - {374 } H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; - {375 } H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; - {376 } H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; - {377 } H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; - {378 } H3C2C4CO3 = HMVKAO2 : 1.00E-11*RO2*0.7 ; - {379 } H3C2C4CO3 = H3C2C4CO2H : 1.00E-11*RO2*0.3 ; - {380 } H3C25C6PAN + OH = CO + H3C25C5CHO + NO2 : 2.29E-11 ; - {381 } H3C25CCO3H + hv = H3C25C6O2 + OH : J(19)+J(13)*2. ; - {382 } H3C25CCO3H + OH = H3C25C6CO3 : 2.70E-11 ; - {383 } H3C25CCO2H + hv = H3C25C6O2 + HO2 : J(13)*2. ; - {384 } H3C25CCO2H + OH = H3C25C6O2 : 2.39E-11 ; - {385 } H3C25C6OOH + hv = H3C25C6O + OH : J(19)+J(13)*2. ; - {386 } H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23E-11 ; - {387 } H3C25C6OH + hv = HMVKAO2 + HOCH2CO3 : J(13)*2. ; - {388 } H3C25C6OH + OH = C614CO + HO2 : 2.54E-11*0.890 ; - {389 } H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54E-11*0.110 ; - {390 } H3C25C5CHO + hv = CO + H3C2C4CO3 + HO2 : J(17) ; - {391 } H3C25C5CHO + OH = CO + H3C2C4CO3 : 3.55E-11 ; - {392 } H3C2C4PAN + OH = CO + CO2H3CHO + NO2 : 7.60E-12 ; - {393 } H3C2C4CO3H + hv = HMVKAO2 + OH : J(19)+J(13) ; - {394 } H3C2C4CO3H + OH = H3C2C4CO3 : 2.65E-11 ; - {395 } H3C2C4CO2H + hv = HMVKAO2 + HO2 : J(13) ; - {396 } H3C2C4CO2H + OH = HMVKAO2 : 2.34E-11 ; - {397 } H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; - {398 } H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; - {399 } H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; - {400 } H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; - {401 } H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; - {402 } H3C25C6CO3 = H3C25C6O2 : 1.00E-11*RO2*0.7 ; - {403 } H3C25C6CO3 = H3C25CCO2H : 1.00E-11*RO2*0.3 ; - {404 } H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; - {405 } H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; - {406 } H3C25C6O2 = H3C25C6O : 2.00E-12*RO2*0.6 ; - {407 } H3C25C6O2 = H3C25C6OH : 2.00E-12*RO2*0.2 ; - {408 } H3C25C6O2 = H3C25C5CHO : 2.00E-12*RO2*0.2 ; - {409 } NORPINAL + hv = C85O2 + CO + HO2 : J(11) ; - {410 } NORPINAL + OH = C85CO3 : 2.64E-11 ; - {411 } NO3 + NORPINAL = C85CO3 + HNO3 : KNO3AL*8.5 ; - {412 } C85CO3 + NO = C85O2 + NO2 : KAPNO ; - {413 } C85O2 + NO = C85O + NO2 : KRO2NO ; - {414 } C85O = C86O2 : KDEC ; - {415 } C86O2 + NO = C86O + NO2 : KRO2NO ; - {416 } C86O = C511O2 + CH3COCH3 : KDEC ; - {417 } C511O2 + NO = C511O + NO2 : KRO2NO ; - {418 } C511O = CH3CO3 + HCOCH2CHO : KDEC ; - {419 } C614CO + hv = BIACETO2 + HOCH2CO3 : J(13) ; - {420 } C614CO + OH = CO235C5CHO + HO2 : 3.22E-12 ; - {421 } CO235C5CHO + hv = CO + CO23C4CO3 + HO2 : J(17) ; - {422 } CO235C5CHO + OH = CO + CO23C4CO3 : 1.33E-11 ; - {423 } CO235C5CHO + NO3 = CO + CO23C4CO3 + HNO3 : KNO3AL*5.5 ; - {424 } CO235C6CHO + hv = CH3CO3 + CHOC3COCO3 : J(18) ; - {425 } CO235C6CHO + OH = CO235C6CO3 : 6.70E-11 ; - {426 } CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; - {427 } CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; - {428 } CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; - {429 } CO235C6O = CO23C4CO3 + HCHO : KDEC ; - {430 } C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; - {431 } C85CO3 + NO2 = C9PAN2 : KFPAN ; - {432 } C9PAN2 = C85CO3 + NO2 : KBPAN ; - {433 } C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; - {434 } C85CO3 = C85O2 : 1.00E-11*RO2 ; - {435 } C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; - {436 } C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; - {437 } C85O2 = C85O : 6.70E-15*RO2 ; - {438 } C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; - {439 } C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; - {440 } C86O2 = C86O : 6.70E-15*RO2 ; - {441 } C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; - {442 } C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; - {443 } C511O2 = C511O : 8.80E-13*RO2 ; - {444 } CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; - {445 } CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; - {446 } C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; - {447 } CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; - {448 } CO235C6CO3 = CO235C6O2 : 1.00E-11*RO2 ; - {449 } CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; - {450 } CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; - {451 } CO235C6O2 = CO235C6O : 2.00E-12*RO2 ; - {452 } C9PAN2 + OH = C85OOH + CO + NO2 : 6.60E-12 ; - {453 } C85CO3H + hv = C85O2 + OH : J(19)+J(13) ; - {454 } C85CO3H + OH = C85CO3 : 1.02E-11 ; - {455 } C85OOH + hv = C85O + OH : J(19)+J(13) ; - {456 } C85OOH + OH = C85O2 : 1.29E-11 ; - {457 } C86OOH + hv = C86O + OH : J(19)+J(11) ; - {458 } C86OOH + OH = C86O2 : 3.45E-11 ; - {459 } C511OOH + hv = C511O + OH : J(19)+J(11) ; - {460 } C511OOH + OH = C511O2 : 7.49E-11 ; - {461 } C7PAN3 + OH = CO + CO235C5CHO + NO2 : 8.83E-13 ; - {462 } C235C6CO3H + hv = CO235C6O2 + OH : J(19)+J(18) ; - {463 } C235C6CO3H + OH = CO235C6CO3 : 4.75E-12 ; - {464 } CO235C6OOH + hv = CO235C6O + OH : J(19)+J(18) ; - {465 } CO235C6OOH + OH = CO235C6O2 : 1.01E-11 ; - {466 } CO13C4CHO + hv = CHOC3COO2 + CO + HO2 : J(11)*2. ; - {467 } CO13C4CHO + OH = CHOC3COCO3 : 1.33E-10 ; - {468 } CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2.*KNO3AL*5.5 ; - {469 } APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; - {470 } APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; - {471 } APINBO = HO2 + PINAL : KDEC ; - {472 } APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; - {473 } APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; - {474 } APINBO2 = APINBO : 8.80E-13*RO2*0.6 ; - {475 } APINBO2 = APINBOH : 8.80E-13*RO2*0.2 ; - {476 } APINBO2 = APINBCO : 8.80E-13*RO2*0.2 ; - {477 } APINBNO3 + OH = APINBCO + NO2 : 3.64E-12 ; - {478 } APINBOOH + hv = APINBO + OH : J(19) ; - {479 } APINBOOH + OH = APINBCO + OH : 3.28E-11 ; - {480 } APINBOH + OH = APINBCO + HO2 : 1.49E-11 ; - {481 } APINBCO + OH = C96CO3 : 8.18E-12 ; - {482 } APINENE + NO3 = NAPINAO2 : 1.2E-12*EXP(490./TEMP)*0.65 ; - {483 } APINENE + NO3 = NAPINBO2 : 1.2E-12*EXP(490./TEMP)*0.35 ; - {484 } NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; - {485 } NAPINAO = NO2 + PINAL : KDEC ; - {486 } NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; - {487 } HO2 + NAPINAO2 = NAPINAOOH : KRO2HO2*0.914 ; - {488 } NAPINAO2 = NAPINAO : 6.70E-15*0.9*RO2 ; - {489 } NAPINAO2 = APINBNO3 : 6.70E-15*0.1*RO2 ; - {490 } NAPINAOOH + hv = NAPINAO + OH : J(19) ; - {491 } NAPINAOOH + OH = NAPINAO2 : 6.87E-12 ; - {492 } NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; - {493 } NAPINBO = NO2 + PINAL : 4.00E+05 ; - {494 } NAPINBO = HO2 + NC101CO : KROSEC*O2 ; - {495 } NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; - {496 } HO2 + NAPINBO2 = NAPINBOOH : KRO2HO2*0.914 ; - {497 } NAPINBO2 = NAPINBO : 2.50E-13*0.8*RO2 ; - {498 } NAPINBO2 = APINANO3 : 2.50E-13*0.1*RO2 ; - {499 } NAPINBO2 = NC101CO : 2.50E-13*0.1*RO2 ; - {500 } NAPINBOOH + hv = NAPINBO + OH : J(19) ; - {501 } NAPINBOOH + OH = NAPINBO2 : 1.90E-12*EXP(190./TEMP) ; - {502 } NAPINBOOH + OH = NC101CO + OH : 1.23E-11 ; - {503 } NC101CO + hv = C96CO3 + NO2 : J(23) ; - {504 } NC101CO + OH = NC101O2 : 5.55E-12 ; - {505 } NC101O2 + NO = NC101O + NO2 : KRO2NO ; - {506 } NC101O = NC102O2 : KDEC ; - {507 } NC102O2 + NO = NC102O + NO2 : KRO2NO ; - {508 } NC102O = CH3COCH3 + NC71O2 : KDEC ; - {509 } NC71O2 + NO = NC71O + NO2 : KRO2NO ; - {510 } NC71O = CO235C6CHO + NO2 : 4.00E+04 ; - {511 } NC71O = HO2 + NC71CO : KROSEC*O2 ; - {512 } NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; - {513 } HO2 + NC101O2 = NC101OOH : KRO2HO2*0.914 ; - {514 } NC101O2 = NC101O : 6.70E-15*RO2 ; - {515 } NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; - {516 } HO2 + NC102O2 = NC102OOH : KRO2HO2*0.914 ; - {517 } NC102O2 = NC102O : 6.70E-15*RO2 ; - {518 } NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; - {519 } HO2 + NC71O2 = NC71OOH : KRO2HO2*0.820 ; - {520 } NC71O2 = NC71O : 2.50E-13*RO2 ; - {521 } NC101OOH + hv = NC101O + OH : J(19) ; - {522 } NC101OOH + OH = NC101O2 : 5.94E-12 ; - {523 } NC102OOH + hv = NC102O + OH : J(19) ; - {524 } NC102OOH + OH = NC102O2 : 8.03E-12 ; - {525 } NC71OOH + hv = NC71O + OH : J(19) ; - {526 } NC71OOH + OH = NC71O2 : 3.25E-11 ; - {527 } NC71CO + hv = CO235C6CO3 + NO2 : J(23) ; - {528 } NC71CO + OH = NC72O2 : 1.25E-12 ; - {529 } NC72O2 + NO = NC72O + NO2 : KRO2NO ; - {530 } NC72O = NC61CO3 : KDEC ; - {531 } NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; - {532 } NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; - {533 } HO2 + NC72O2 = NC72OOH : KRO2HO2*0.820 ; - {534 } NC72O2 = NC72O : 8.80E-13*RO2 ; - {535 } NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; - {536 } NC61CO3 + NO2 = NC6PAN1 : KFPAN ; - {537 } NC6PAN1 = NC61CO3 + NO2 : KBPAN ; - {538 } HO2 + NC61CO3 = NC61CO3H : KAPHO2*0.56 ; - {539 } NC61CO3 = CO235C5CHO + NO2 : 1.00E-11*RO2 ; - {540 } NC72OOH + hv = NC72O + OH : J(19) ; - {541 } NC72OOH + OH = NC72O2 : 1.85E-11 ; - {542 } NC6PAN1 + OH = CO + CO235C5CHO + NO2 + NO2 : 1.32E-11 ; - {543 } NC61CO3H + hv = CO235C5CHO + NO2 + OH : J(19) ; - {544 } NC61CO3H + OH = NC61CO3 : 1.68E-11 ; - {545 } APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; - {546 } APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; - {547 } APINCO = C720O2 + CH3COCH3 : KDEC ; - {548 } APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; - {549 } APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; - {550 } APINCO2 = APINCO : 6.70E-15*RO2*0.7 ; - {551 } APINCO2 = APINCOH : 6.70E-15*RO2*0.3 ; - {552 } APINCNO3 + hv = APINCO + NO2 : J(23) ; - {553 } APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87E-11 ; - {554 } APINCOOH + hv = APINCO + OH : J(19) ; - {555 } APINCOOH + OH = APINCO2 : 1.03E-10 ; - {556 } APINCOH + OH = APINCO : 9.91E-11 ; - {557 } C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; - {558 } C720O2 + NO = C720NO3 : KRO2NO*0.278 ; - {559 } C720O = HCC7CO + HO2 : KROSEC*O2 ; - {560 } C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; - {561 } C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; - {562 } C720O2 = C720O : 2.50E-13*RO2*0.6 ; - {563 } C720O2 = C720OH : 2.50E-13*RO2*0.2 ; - {564 } C720O2 = HCC7CO : 2.50E-13*RO2*0.2 ; - {565 } C720NO3 + hv = C720O + NO2 : J(22) ; - {566 } C720NO3 + OH = HCC7CO + NO2 : 9.60E-11 ; - {567 } C720OOH + hv = C720O + OH : J(19) ; - {568 } C720OOH + OH = HCC7CO + OH : 1.27E-10 ; - {569 } C720OH + OH = HCC7CO + HO2 : 1.09E-10 ; - {570 } HCC7CO + OH = C719O2 : 1.19E-10 ; - {571 } C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; - {572 } C719O2 + NO = C719NO3 : KRO2NO*0.042 ; - {573 } C719O = C716OH + HO2 : KDEC ; - {574 } C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; - {575 } C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; - {576 } C719O2 = C719O : 9.20E-14*RO2*0.7 ; - {577 } C719O2 = C719OH : 9.20E-14*RO2*0.3 ; - {578 } C719NO3 + OH = C716OH + NO2 : 1.26E-11 ; - {579 } C719OOH + hv = C719O + OH : J(19) ; - {580 } C719OOH + OH = C719O2 : 7.06E-11 ; - {581 } C719OH + OH = C719O : 6.72E-11 ; - {582 } APINENE + O3 = APINOOA : 8.05E-16*EXP(-640./TEMP)*0.6 ; - {583 } APINENE + O3 = APINOOB : 8.05E-16*EXP(-640./TEMP)*0.4 ; - {584 } APINOOA = C107O2 + OH : KDEC*0.55 ; - {585 } APINOOA = C109O2 + OH : KDEC*0.45 ; - {586 } C107O2 + NO = C107O + NO2 : KRO2NO ; - {587 } C107O = C108O2 : KDEC ; - {588 } C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; - {589 } C108O2 + NO = C108NO3 : KRO2NO*0.125 ; - {590 } C108O = C717O2 + CH3COCH3 : KDEC ; - {591 } C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; - {592 } C717O2 + NO = C717NO3 : KRO2NO*0.278 ; - {593 } C717O = CO235C6CHO + HO2 : KROSEC*O2 ; - {594 } C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; - {595 } C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; - {596 } C107O2 = C107O : 9.20E-14*0.7*RO2 ; - {597 } C107O2 = C107OH : 9.20E-14*0.3*RO2 ; - {598 } C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; - {599 } C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; - {600 } C108O2 = C108O : 6.70E-15*0.7*RO2 ; - {601 } C108O2 = C108OH : 6.70E-15*0.3*RO2 ; - {602 } C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; - {603 } C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; - {604 } C717O2 = C717O : 2.50E-13*0.6*RO2 ; - {605 } C717O2 = C717OH : 2.50E-13*0.2*RO2 ; - {606 } C717O2 = CO235C6CHO : 2.50E-13*0.2*RO2 ; - {607 } C108NO3 + hv = C108O + NO2 : J(23)+J(18) ; - {608 } C108NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 2.85E-11 ; - {609 } C717NO3 + hv = C717O + NO2 : J(22)+J(18) ; - {610 } C717NO3 + OH = CO235C6CHO + NO2 : 2.23E-11 ; - {611 } C107OOH + hv = C107O + OH : J(19)+J(11) ; - {612 } C107OOH + OH = C107O2 : 3.01E-11 ; - {613 } C108OOH + hv = C108O + OH : J(19)+J(18) ; - {614 } C108OOH + OH = C108O2 : 6.28E-11 ; - {615 } C717OOH + hv = C717O + OH : J(19)+J(18) ; - {616 } C717OOH + OH = CO235C6CHO + OH : 2.00E-10 ; - {617 } C107OH + hv = C107O + HO2 : J(11) ; - {618 } C107OH + OH = C107O : 2.66E-11 ; - {619 } C108OH + hv = C108O + HO2 : J(18) ; - {620 } C108OH + OH = C108O : 5.93E-11 ; - {621 } C717OH + hv = C717O + HO2 : J(18) ; - {622 } C717OH + OH = CO235C6CHO + HO2 : 1.26E-10 ; - {623 } C109O2 + NO = C109O + NO2 : KRO2NO ; - {624 } C109O = C89CO3 + HCHO : KDEC*0.80 ; - {625 } C109O = C920CO3 : KDEC*0.20 ; - {626 } C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; - {627 } C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; - {628 } C109O2 = C109O : 2.00E-12*RO2*0.90 ; - {629 } C109O2 = C109OH : 2.00E-12*RO2*0.05 ; - {630 } C109O2 = C109CO : 2.00E-12*RO2*0.05 ; - {631 } C920CO3 + NO = C920O2 + NO2 : KAPNO ; - {632 } C920O2 + NO = C920O + NO2 : KRO2NO ; - {633 } C920O = C921O2 : 4.20E+10*EXP(-3523./TEMP) ; - {634 } C921O2 + NO = C921O + NO2 : KRO2NO ; - {635 } C921O = C922O2 : KDEC ; - {636 } C922O2 + NO = C922O + NO2 : KRO2NO ; - {637 } C922O = C621O2 + CH3COCH3 : KDEC ; - {638 } C621O2 + NO = C621O + NO2 : KRO2NO ; - {639 } C621O = H1C23C4CHO + HCHO + HO2 : KDEC ; - {640 } H1C23C4CHO + hv = HCOCH2CO3 + HOCH2CO3 : J(18) ; - {641 } H1C23C4CHO + hv = CO + H1C23C4O2 + HO2 : J(11) ; - {642 } H1C23C4CHO + OH = H1C23C4CO3 : 2.37E-11 ; - {643 } H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; - {644 } H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; - {645 } H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; - {646 } H1C23C4O = CO + HCHO + HOCH2CO3 : KDEC ; - {647 } H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; - {648 } H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; - {649 } H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; - {650 } H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; - {651 } H1C23C4CO3 = H1C23C4O2 : 1.00E-11*RO2 ; - {652 } H1C23C4PAN + OH = CO + H1CO23CHO + NO2 : 2.92E-12 ; - {653 } HC23C4CO3H + hv = H1C23C4O2 + OH : J(19)+J(18) ; - {654 } HC23C4CO3H + OH = H1C23C4CO3 : 6.55E-12 ; - {655 } H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; - {656 } H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; - {657 } H1C23C4O2 = H1C23C4O : 2.00E-12*RO2 ; - {658 } H1C23C4OOH + hv = H1C23C4O + OH : J(19)+J(18) ; - {659 } H1C23C4OOH + OH = H1C23C4O2 : 9.61E-12 ; - {660 } C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; - {661 } C920CO3 + NO2 = C920PAN : KFPAN ; - {662 } C920PAN = C920CO3 + NO2 : KBPAN ; - {663 } C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; - {664 } C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; - {665 } C920CO3 = C920O2 : 1.00E-11*RO2*0.7 ; - {666 } C920CO3 = HOPINONIC : 1.00E-11*RO2*0.3 ; - {667 } C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; - {668 } C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; - {669 } C920O2 = C920O : 1.30E-12*RO2 ; - {670 } C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; - {671 } C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; - {672 } C921O2 = C921O : 6.70E-15*RO2 ; - {673 } C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; - {674 } C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; - {675 } C922O2 = C922O : 6.70E-15*RO2 ; - {676 } C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; - {677 } C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; - {678 } C621O2 = C621O : 8.80E-13*RO2 ; - {679 } C109OOH + hv = C109O + OH : J(19)+J(11) ; - {680 } C109OOH + hv = C89CO3 + HCHO + OH : J(13) ; - {681 } C109OOH + OH = C109CO + OH : 5.47E-11 ; - {682 } C109OH + hv = C89CO3 + HCHO + HO2 : J(13) ; - {683 } C109OH + hv = C920O2 + CO + HO2 : J(11) ; - {684 } C109OH + OH = C109CO + HO2 : 4.45E-11 ; - {685 } C109CO + hv = C89CO3 + CO + HO2 : J(17)+J(11) ; - {686 } C109CO + OH = C89CO3 + CO : 5.47E-11 ; - {687 } C920PAN + OH = C109OH + CO + NO2 : 5.56E-12 ; - {688 } HOPINONIC + hv = C920O2 + HO2 : J(13) ; - {689 } HOPINONIC + OH = C920O2 : 5.70E-12 ; - {690 } C920CO3H + hv = C920O2 + OH : J(19)+J(13) ; - {691 } C920CO3H + OH = C920CO3 : 9.16E-12 ; - {692 } C920OOH + hv = C920O + OH : J(19)+J(13) ; - {693 } C920OOH + OH = C920O2 : 2.36E-11 ; - {694 } C921OOH + hv = C921O + OH : J(19)+J(13) ; - {695 } C921OOH + OH = C921O2 : 1.29E-11 ; - {696 } C922OOH + hv = C922O + OH : J(19)+J(13) ; - {697 } C922OOH + OH = C922O2 : 1.51E-11 ; - {698 } C621OOH + hv = C621O + OH : J(19)+J(13) ; - {699 } C621OOH + OH = C621O2 : 1.00E-10 ; - {700 } APINOOB = APINBOO : KDEC*0.50 ; - {701 } APINOOB = C96O2 + CO + OH : KDEC*0.50 ; - {702 } APINBOO + SO2 = PINAL + SO3 : 7.00E-14 ; - {703 } APINBOO + CO = PINAL : 1.20E-15 ; - {704 } APINBOO + NO = NO2 + PINAL : 1.00E-14 ; - {705 } APINBOO + NO2 = NO3 + PINAL : 1.00E-15 ; - {706 } APINBOO = H2O2 + PINAL : 1.40E-17*C(ind_H2O) ; - {707 } APINBOO = PINONIC : 2.00E-18*C(ind_H2O) ; - {708 } CO23C3CHO + hv = CH3CO3 + CO + CO + HO2 : J(17) ; - {709 } CO23C3CHO + hv = CH3CO3 + HCOCO : J(18) ; - {710 } C33CO + hv = CO + CO + CO + HO2 + HO2 : J(11)*2. ; - {711 } C33CO + OH = CO + CO + CO + HO2 : 5.77E-11 ; - {712 } HCOCO2H + hv = CO + HO2 + HO2 : J(17) ; - {713 } OH + PHAN = CO + HCHO + NO2 : 1.12E-12 ; - {714 } C89CO3 + NO = C89CO2 + NO2 : KAPNO ; - {715 } C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; - {716 } C89O2 + NO = C89NO3 : KRO2NO*0.104 ; - {717 } C89O = C810O2 : 2.70E+14*EXP(-6643./TEMP) ; - {718 } C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; - {719 } C810O2 + NO = C810NO3 : KRO2NO*0.104 ; - {720 } C810O = C514O2 + CH3COCH3 : 2.70E+14*EXP(-6643./TEMP) ; - {721 } C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; - {722 } C514O2 + NO = C514NO3 : KRO2NO*0.129 ; - {723 } C514O = CO13C4CHO + HO2 : 1.80E-14*EXP(-260./TEMP)*O2 ; - {724 } C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; - {725 } C89CO3 + NO2 = C89PAN : KFPAN ; - {726 } C89PAN = C89CO3 + NO2 : KBPAN ; - {727 } C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; - {728 } C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; - {729 } C89CO3 = C89CO2 : 1.00E-11*RO2*0.7 ; - {730 } C89CO3 = C89CO2H : 1.00E-11*RO2*0.3 ; - {731 } C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; - {732 } C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; - {733 } C89O2 = C89O : 6.70E-15*RO2*0.7 ; - {734 } C89O2 = C89OH : 6.70E-15*RO2*0.3 ; - {735 } C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; - {736 } C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; - {737 } C810O2 = C810O : 6.70E-15*RO2*0.7 ; - {738 } C810O2 = C810OH : 6.70E-15*RO2*0.3 ; - {739 } C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; - {740 } C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; - {741 } C514O2 = C514O : 2.50E-13*RO2*0.6 ; - {742 } C514O2 = C514OH : 2.50E-13*RO2*0.2 ; - {743 } C514O2 = CO13C4CHO : 2.50E-13*RO2*0.2 ; - {744 } C89PAN + OH = CH3COCH3 + CO + CO13C4CHO + NO2 : 2.52E-11 ; - {745 } C89CO3H + hv = C89CO2 + OH : J(19)+J(11) ; - {746 } C89CO3H + OH = C89CO3 : 3.00E-11 ; - {747 } C89CO2H + hv = C89CO2 + HO2 : J(11) ; - {748 } C89CO2H + OH = C89CO2 : 2.69E-11 ; - {749 } C89NO3 + hv = C89O + NO2 : J(23)+J(11) ; - {750 } C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56E-11 ; - {751 } C89OOH + hv = C89O + OH : J(19)+J(11) ; - {752 } C89OOH + OH = C89O2 : 3.61E-11 ; - {753 } C89OH + hv = C89O + HO2 : J(11) ; - {754 } C89OH + OH = C89O : 2.86E-11 ; - {755 } C810NO3 + hv = C810O + NO2 : J(23)+J(11) ; - {756 } C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96E-11 ; - {757 } C810OOH + hv = C810O + OH : J(19)+J(11) ; - {758 } C810OOH + OH = C810O2 : 8.35E-11 ; - {759 } C810OH + hv = C810O + HO2 : J(11) ; - {760 } C810OH + OH = C810O : 8.00E-11 ; - {761 } C514NO3 + hv = C514O + NO2 : J(22)+J(11)*2. ; - {762 } C514NO3 + OH = CO13C4CHO + NO2 : 4.33E-11 ; - {763 } C514OOH + hv = C514O + OH : J(19)+J(11)*2. ; - {764 } C514OOH + OH = CO13C4CHO + OH : 1.10E-10 ; - {765 } C514OH + hv = C514O + HO2 : J(11)*2. ; - {766 } C514OH + OH = CO13C4CHO + HO2 : 6.99E-11 ; - {767 } C89CO2 = C89O2 : KDEC*0.20 ; - {768 } C89CO2 = C811CO3 : KDEC*0.80 ; - {769 } C811CO3 + NO = C811O2 + NO2 : KAPNO ; - {770 } C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; - {771 } C811O = C812O2 : KDEC ; - {772 } C812O2 + NO = C812O + NO2 : KRO2NO ; - {773 } C812O = C813O2 : KDEC ; - {774 } C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; - {775 } C813O2 + NO = C813NO3 : KRO2NO*0.104 ; - {776 } C813O = C516O2 + CH3COCH3 : KDEC ; - {777 } C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; - {778 } C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; - {779 } C811CO3 + HO2 = O3 + PINIC : KAPHO2*0.15 ; - {780 } C811CO3 = C811O2 : 1.00E-11*RO2*0.7 ; - {781 } C811CO3 = PINIC : 1.00E-11*RO2*0.3 ; - {782 } C811CO3 + NO2 = C811PAN : KFPAN ; - {783 } C811PAN = C811CO3 + NO2 : KBPAN ; - {784 } C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; - {785 } C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; - {786 } C811O2 = C811O : 1.30E-12*RO2*0.6 ; - {787 } C811O2 = C811OH : 1.30E-12*RO2*0.2 ; - {788 } C811O2 = C721CHO : 1.30E-12*RO2*0.2 ; - {789 } C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; - {790 } C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; - {791 } C812O2 = C812O : 9.20E-14*RO2*0.7 ; - {792 } C812O2 = C812OH : 9.20E-14*RO2*0.3 ; - {793 } C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; - {794 } C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; - {795 } C813O2 = C813O : 6.70E-15*RO2*0.7 ; - {796 } C813O2 = C813OH : 6.70E-15*RO2*0.3 ; - {797 } C813NO3 + hv = C813O + NO2 : J(23)+J(17) ; - {798 } C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82E-12 ; - {799 } C811CO3H + hv = C811O2 + OH : J(19) ; - {800 } C811CO3H + OH = C811CO3 : 1.04E-11 ; - {801 } C811OOH + hv = C811O + OH : J(19) ; - {802 } C811OOH + OH = C721CHO + OH : 1.70E-11 ; - {803 } C812OOH + hv = C812O + OH : J(19) ; - {804 } C812OOH + OH = C812O2 : 1.09E-11 ; - {805 } C813OOH + hv = C813O + OH : J(19)+J(17) ; - {806 } C813OOH + OH = C813O2 : 1.86E-11 ; - {807 } OH + PINIC = C811O2 : 7.29E-12 ; - {808 } C811OH + OH = C721CHO + HO2 : 7.89E-12 ; - {809 } C812OH + OH = C812O : 7.42E-12 ; - {810 } C813OH + OH = C813O : 1.75E-11 ; - {811 } C813OH + hv = C813O + HO2 : J(17) ; - {812 } C811PAN + OH = C721CHO + CO + NO2 : 6.77E-12 ; - {813 } CO13C3CO2H + hv = HCOCH2CO3 + HO2 : J(17)+J(11) ; - {814 } CO13C3CO2H + OH = HCOCH2CO3 : 6.69E-11 ; - {815 } C721CHO + hv = C721O2 + CO + HO2 : J(11) ; - {816 } C721CHO + OH = C721CO3 : 2.63E-11 ; - {817 } C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; - {818 } C721CO3 + NO = C721O2 + NO2 : KAPNO ; - {819 } C721O2 + NO = C721O + NO2 : KRO2NO ; - {820 } C721O = C722O2 : KDEC ; - {821 } C722O2 + NO = C722O + NO2 : KRO2NO ; - {822 } C722O = C44O2 + CH3COCH3 : KDEC ; - {823 } C44O2 + NO = C44O + NO2 : KRO2NO ; - {824 } C44O = HCOCH2CHO + HO2 : KDEC ; - {825 } C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; - {826 } C721CO3 + NO2 = C721PAN : KFPAN ; - {827 } C721PAN = C721CO3 + NO2 : KBPAN ; - {828 } C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; - {829 } C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; - {830 } C721CO3 = C721O2 : 1.00E-11*RO2*0.7 ; - {831 } C721CO3 = NORPINIC : 1.00E-11*RO2*0.3 ; - {832 } C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; - {833 } C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; - {834 } C721O2 = C721O : 1.30E-12*RO2 ; - {835 } C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; - {836 } C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; - {837 } C722O2 = C722O : 6.70E-15*RO2 ; - {838 } C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; - {839 } C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; - {840 } C44O2 = C44O : 8.80E-13*RO2 ; - {841 } C721PAN + OH = C721OOH + CO + NO2 : 2.96E-12 ; - {842 } C721CO3H + hv = C721O2 + OH : J(19) ; - {843 } C721CO3H + OH = C721CO3 : 9.65E-12 ; - {844 } NORPINIC + OH = C721O2 : 6.57E-12 ; - {845 } C721OOH + hv = C721O + OH : J(19) ; - {846 } C721OOH + OH = C721O2 : 1.27E-11 ; - {847 } C722OOH + hv = C722O + OH : J(19) ; - {848 } C722OOH + OH = C722O2 : 3.31E-11 ; - {849 } C44OOH + hv = C44O + OH : J(19) ; - {850 } C44OOH + OH = C44O2 : 7.46E-11 ; - {851 } C811O2 + NO = C811NO3 : KRO2NO*0.138 ; - {852 } C811NO3 + hv = C811O + NO2 : J(21) ; - {853 } C811NO3 + OH = C721CHO + NO2 : 3.29E-12 ; - {854 } C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; - {855 } C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; - {856 } C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; - {857 } C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; - {858 } C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; - {859 } CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; - {860 } H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; - {861 } H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; - {862 } HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; - {863 } HCOCO3 + HO2 = CO + HO2 + OH : KAPHO2*0.44 ; - {864 } HO2 + HOCH2CO3 = HCHO + HO2 + OH : KAPHO2*0.44 ; - {865 } C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; - {866 } C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; - {867 } CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; - {868 } CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; - {869 } CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; - {870 } CO2H3CO3 + HO2 = HO2 + MGLYOX + OH : KAPHO2*0.44 ; - {871 } H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; - {872 } HO2 + NC61CO3 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; - {873 } C516O2 + NO = C516O + NO2 : KRO2NO ; - {874 } C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; - {875 } C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; - {876 } C516O2 = C516O : 8.8E-13*RO2 ; - {877 } C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; - {878 } C516OOH + hv = C516O + OH : J(19)+J(13) ; - {879 } C516OOH + OH = C516O2 + OH : 3.38E-11 ; - {880 } HCOCO = CO + CO + HO2 : 7.00E11*EXP(-3160./TEMP)+5.00E-12*O2 ; - {881 } HCOCO = HCOCO3 : 5.00E-12*O2*3.2*EXP(-550./TEMP) ; - {882 } HCOCO = CO + OH : 5.00E-12*O2*3.2*(1.-EXP(-550./TEMP)) ; - {883 } HMVKANO3 + hv = HMVKAO + NO2 : J(24)*0.91 ; - {884 } OH = : 5. ; - {885 } OH = HO2 : 0. ; - -# additional components -{1774.} C1 = C1 : 0.0 ; -{1775.} C2 = C2 : 0.0 ; -{1776.} C3 = C3 : 0.0 ; -{1777.} C4 = C4 : 0.0 ; -{1778.} C5 = C5 : 0.0 ; -{1779.} C6 = C6 : 0.0 ; -{1780.} C7 = C7 : 0.0 ; -{1781.} C8 = C8 : 0.0 ; -{1782.} C9 = C9 : 0.0 ; -{1783.} C10 = C10 : 0.0 ; -{1784.} C11 = C11 : 0.0 ; -{1785.} C12 = C12 : 0.0 ; -{1786.} C13 = C13 : 0.0 ; -{1787.} C14 = C14 : 0.0 ; \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/mod_var_Exp2p1.txt b/PyCHAM/input/Baker2024/mod_var_Exp2p1.txt deleted file mode 100755 index 15a2e076..00000000 --- a/PyCHAM/input/Baker2024/mod_var_Exp2p1.txt +++ /dev/null @@ -1,76 +0,0 @@ -res_file_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_output/mcmAP_PRAMAP_scheme/Baker_2024_Exp2p1_zpc1e-4_it1e-3 -chem_sch_name = mcmAP_PRAMAP_scheme.kpp -xml_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_input/MCM_PRAM_xml.xml -total_model_time = 8.64e4 -update_step = 3.6e2 -recording_time_step = 3.6e3 -temperature = 293.15 -tempt = 0. -p_init = 101325.0 -rh = 0.52 -rht = 0 -# UVC lights on -light_status = J_values.xlsx -# note that the photon intensity for 254 nm in this file -# has been tuned to give a photolysis rate of J(O1D) -# i.e. O3 + hv = O1D of -# 8x10-4 /s when the exposed light is at a minimum of 35 %, -# which Baker et al. 2024 section 3.1 says is the minimum -# J(O1D) rate. -#act_flux_file = SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv -const_comp = H2O -# initial concentrations of components (ppb) -Comp0 = O3, CO, APINENE, OH -C0 = 29., 0., 7.5, 3.4e-5 -# continuously influxed components -cont_infl = O3, APINENE, CO -cont_infl_t = 0., 4.32e4 -# based on Figure 2 of Baker et al. 2024, -# we need to tune the Cinfl values so that -# in both the with and without CO stages of -# experiment O3 has a mixing ratio of 25 ppb, -# alpha-pinene has a mixing ratio of 5 ppb and -# CO has a mixing ratio of 0 ppm in the first -# stage and a mixing ratio of 2.5 ppm -# these give correct results for APINENE, O3 and CO -# when light intensity -# in photofile set to 2.3e14 photons/cm2/s, but -# OH comes out around a factor of two higher than Figure 2 -# observations -# lights tuned down for O3 and OH agreement -#Cinfl = 0.0076, 0.0089; 0.0028, 0.0028; 0., 0.69 -# lights set to give same J(O1D) as in Baker paper -#Cinfl = 0.0083, 0.011; 0.0033, 0.0033; 0., 0.67 -Cinfl = 0.011, 0.016; 0.0033, 0.0033; 0., 0.67 -# residence time of 63 minutes -dil_fac = 0.000265 -wall_on = 1 -# gas-wall partitioning -# 1.1e-2 /s for all species from Ehn et al. 2013, -# from S3 of supplement of Baker et al. 2024: -# 5.88e-3 /s for RO2, OH loss rate -# (5 /s) is actually due to a 'background reactivity', so -# it is stated in the chemical scheme -# and HO2 wall loss rate of -mass_trans_coeff = RO2_wall1_5.88e-3; HO2_wall1_2e-2 -# once these components go to wall do not allow evaporation from wall -vol_Comp = RO2_wall1, HO2_wall1 -volP = 0., 0. -eff_abs_wall_massC = 1.e0 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, -# set the vapour pressure estimation method for HOMs -HOMs_vp_method = Mohr2019 -# only need to use the below variables for the seeded case -number_size_bins = 1 -pconc = 2.3e1 -pconct = 0. -pcont = 1 -mean_rad = 3.0e-2 -std = 1.5 -Vwat_inc = 2 -# 125 nm radius -upper_part_size = 1.25e-1 -z_prt_coeff = 1.e-4 -int_tol = 1.e-3, 1.e-3 -tracked_comp = O3, OH, HO2, APINENE -pars_skip = 0 \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/mv_Exp1.txt b/PyCHAM/input/Baker2024/mv_Exp1.txt deleted file mode 100755 index 1df6e082..00000000 --- a/PyCHAM/input/Baker2024/mv_Exp1.txt +++ /dev/null @@ -1,71 +0,0 @@ -res_file_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_output/mcmAP_PRAMAP_scheme/Baker_2024_Exp1_defit -chem_sch_name = mcmAP_PRAMAP_scheme.kpp -xml_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_input/MCM_PRAM_xml.xml -total_model_time = 8.64e4 -update_step = 3.6e2 -recording_time_step = 3.6e3 -temperature = 293.15 -tempt = 0. -p_init = 101325.0 -rh = 0.52 -rht = 0 -# UVC lights on -light_status = J_values.xlsx -# note that the photon intensity for 254 nm in this file -# has been tuned to give a photolysis rate of J(O1D) -# i.e. O3 + hv = O1D of -# 8x10-4 /s when the exposed light is at a minimum of 35 %, -# which Baker et al. 2024 section 3.1 says is the minimum -# J(O1D) rate. -#act_flux_file = SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv -const_comp = H2O -# initial concentrations of components (ppb) -Comp0 = O3, CO, APINENE, OH -C0 = 29., 0., 7.5, 3.4e-5 -# continuously influxed components -cont_infl = O3, APINENE, CO -cont_infl_t = 0., 4.32e4 -# based on Figure 2 of Baker et al. 2024, -# we need to tune the Cinfl values so that -# in both the with and without CO stages of -# experiment O3 has a mixing ratio of 25 ppb, -# alpha-pinene has a mixing ratio of 5 ppb and -# CO has a mixing ratio of 0 ppm in the first -# stage and a mixing ratio of 2.5 ppm -# these give correct results for APINENE, O3 and CO -# when light intensity -# in photofile set to 2.3e14 photons/cm2/s, but -# OH comes out around a factor of two higher than Figure 2 -# observations -# lights tuned down for O3 and OH agreement -#Cinfl = 0.0076, 0.0089; 0.0028, 0.0028; 0., 0.69 -# lights set to give same J(O1D) as in Baker paper -Cinfl = 0.0083, 0.011; 0.0033, 0.0033; 0., 0.67 -# residence time of 63 minutes -dil_fac = 0.000265 -wall_on = 1 -# gas-wall partitioning -# 1.1e-2 /s for all species from Ehn et al. 2013, -# from S3 of supplement of Baker et al. 2024: -# 5.88e-3 /s for RO2, OH loss rate -# (5 /s) is actually due to a 'background reactivity', so -# it is stated in the chemical scheme -# and HO2 wall loss rate of -mass_trans_coeff = RO2_wall1_5.88e-3; HO2_wall1_2e-2 -# once these components go to wall do not allow evaporation from wall -vol_Comp = RO2_wall1, HO2_wall1 -volP = 0., 0. -eff_abs_wall_massC = 1.e0 -number_size_bins = 0 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, -# set the vapour pressure estimation method for HOMs -HOMs_vp_method = Mohr2019 -# only need to use the below variables for the seeded case -#pconc = 4.e1 -#pconct = 0. -#pcont = 1 -#mean_rad = 3.e-2 -#std = 1.5 -# 125 nm radius -#upper_part_size = 1.25e-1 -tracked_comp = O3, OH, HO2, APINENE \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/mv_Exp2p2.txt b/PyCHAM/input/Baker2024/mv_Exp2p2.txt deleted file mode 100755 index b7c5e8c3..00000000 --- a/PyCHAM/input/Baker2024/mv_Exp2p2.txt +++ /dev/null @@ -1,76 +0,0 @@ -res_file_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_output/mcmAP_scheme/Baker_2024_Exp2p2_it1e-4 -chem_sch_name = mcmAP_scheme.kpp -xml_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_input/MCM_PRAM_xml.xml -total_model_time = 8.64e4 -update_step = 3.6e2 -recording_time_step = 3.6e3 -temperature = 293.15 -tempt = 0. -p_init = 101325.0 -rh = 0.52 -rht = 0 -# UVC lights on -light_status = J_values.xlsx -# note that the photon intensity for 254 nm in this file -# has been tuned to give a photolysis rate of J(O1D) -# i.e. O3 + hv = O1D of -# 8x10-4 /s when the exposed light is at a minimum of 35 %, -# which Baker et al. 2024 section 3.1 says is the minimum -# J(O1D) rate. -#act_flux_file = SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv -const_comp = H2O -# initial concentrations of components (ppb) -Comp0 = O3, CO, APINENE, OH -C0 = 29., 0., 7.5, 3.4e-5 -# continuously influxed components -cont_infl = O3, APINENE, CO -cont_infl_t = 0., 4.32e4 -# based on Figure 2 of Baker et al. 2024, -# we need to tune the Cinfl values so that -# in both the with and without CO stages of -# experiment O3 has a mixing ratio of 25 ppb, -# alpha-pinene has a mixing ratio of 5 ppb and -# CO has a mixing ratio of 0 ppm in the first -# stage and a mixing ratio of 2.5 ppm -# these give correct results for APINENE, O3 and CO -# when light intensity -# in photofile set to 2.3e14 photons/cm2/s, but -# OH comes out around a factor of two higher than Figure 2 -# observations -# lights tuned down for O3 and OH agreement -#Cinfl = 0.0076, 0.0089; 0.0028, 0.0028; 0., 0.69 -# lights set to give same J(O1D) as in Baker paper -#Cinfl = 0.0083, 0.011; 0.0033, 0.0033; 0., 0.67 -Cinfl = 0.011, 0.015; 0.0033, 0.0033; 0., 0.67 -# residence time of 63 minutes -dil_fac = 0.000265 -wall_on = 1 -# gas-wall partitioning -# 1.1e-2 /s for all species from Ehn et al. 2013, -# from S3 of supplement of Baker et al. 2024: -# 5.88e-3 /s for RO2, OH loss rate -# (5 /s) is actually due to a 'background reactivity', so -# it is stated in the chemical scheme -# and HO2 wall loss rate of -mass_trans_coeff = RO2_wall1_5.88e-3; HO2_wall1_2e-2 -# once these components go to wall do not allow evaporation from wall -vol_Comp = RO2_wall1, HO2_wall1 -volP = 0., 0. -eff_abs_wall_massC = 1.e0 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, -# set the vapour pressure estimation method for HOMs -HOMs_vp_method = Mohr2019 -# only need to use the below variables for the seeded case -number_size_bins = 0 -#pconc = 1.8e1 -#pconct = 0. -#pcont = 1 -#mean_rad = 3.0e-2 -#std = 1.5 -#Vwat_inc = 2 -# 125 nm radius -#upper_part_size = 1.25e-1 -#z_prt_coeff = 1.e-4 -int_tol = 1.e-4, 1.e-4 -tracked_comp = O3, OH, HO2, APINENE -pars_skip = 1 \ No newline at end of file diff --git a/PyCHAM/input/Baker2024/mv_Exp3.txt b/PyCHAM/input/Baker2024/mv_Exp3.txt deleted file mode 100755 index 7e8da751..00000000 --- a/PyCHAM/input/Baker2024/mv_Exp3.txt +++ /dev/null @@ -1,77 +0,0 @@ -res_file_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_output/mcmAP_scheme/Baker_2024_Exp3_zpc1e-4_it1e-3 -chem_sch_name = mcmAP_scheme.kpp -xml_name = /Users/user/Library/CloudStorage/OneDrive-TheUniversityofManchester/Man_Teach/research_experience/SAPHIR-STAR/PyCHAM_input/MCM_PRAM_xml.xml -total_model_time = 8.64e4 -update_step = 3.6e2 -recording_time_step = 3.6e3 -temperature = 293.15 -tempt = 0. -p_init = 101325.0 -rh = 0.52 -rht = 0 -# UVC lights on -light_status = J_values.xlsx -# note that the photon intensity for 254 nm in this file -# has been tuned to give a photolysis rate of J(O1D) -# i.e. O3 + hv = O1D of -# 8x10-4 /s when the exposed light is at a minimum of 35 %, -# which Baker et al. 2024 section 3.1 says is the minimum -# J(O1D) rate. -#act_flux_file = SAPHIR_STAR_UVC_Actinic_Flux_Spectrum.csv -const_comp = H2O -# initial concentrations of components (ppb) -Comp0 = O3, CO, APINENE, OH -C0 = 29., 0., 7.5, 3.4e-5 -# continuously influxed components -cont_infl = O3, APINENE, CO -cont_infl_t = 0., 4.32e4 -# based on Figure 2 of Baker et al. 2024, -# we need to tune the Cinfl values so that -# in both the with and without CO stages of -# experiment O3 has a mixing ratio of 25 ppb, -# alpha-pinene has a mixing ratio of 5 ppb and -# CO has a mixing ratio of 0 ppm in the first -# stage and a mixing ratio of 2.5 ppm -# these give correct results for APINENE, O3 and CO -# when light intensity -# in photofile set to 2.3e14 photons/cm2/s, but -# OH comes out around a factor of two higher than Figure 2 -# observations -# lights tuned down for O3 and OH agreement -#Cinfl = 0.0076, 0.0089; 0.0028, 0.0028; 0., 0.69 -# lights set to give same J(O1D) as in Baker paper -#Cinfl = 0.0083, 0.011; 0.0033, 0.0033; 0., 0.67 -Cinfl = 0.010, 0.014; 0.0033, 0.0033; 0., 0.67 -# residence time of 63 minutes -dil_fac = 0.000265 -wall_on = 1 -# gas-wall partitioning -# 1.1e-2 /s for all species from Ehn et al. 2013, -# from S3 of supplement of Baker et al. 2024: -# 5.88e-3 /s for RO2, OH loss rate -# (5 /s) is actually due to a 'background reactivity', so -# it is stated in the chemical scheme -# and HO2 wall loss rate of -mass_trans_coeff = RO2_wall1_5.88e-3; HO2_wall1_2e-2 -# once these components go to wall do not allow evaporation from wall -vol_Comp = RO2_wall1, HO2_wall1 -volP = 0., 0. -eff_abs_wall_massC = 1.e0 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, -# set the vapour pressure estimation method for HOMs -HOMs_vp_method = Mohr2019 -# only need to use the below variables for the seeded case -number_size_bins = 1 -# 2.3e1 -pconc = 1.8e1 -pconct = 0. -pcont = 1 -mean_rad = 3.0e-2 -std = 1.5 -Vwat_inc = 2 -# 125 nm radius -upper_part_size = 1.25e-1 -z_prt_coeff = 1.e-4 -int_tol = 1.e-3, 1.e-3 -tracked_comp = O3, OH, HO2, APINENE -pars_skip = 1 \ No newline at end of file diff --git a/PyCHAM/input/SOAPRA/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.dat b/PyCHAM/input/SOAPRA/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.dat deleted file mode 100755 index 8c166320..00000000 --- a/PyCHAM/input/SOAPRA/AP_BZ_MCM_PRAMAP_autoAPRAMBZ_scheme.dat +++ /dev/null @@ -1,7826 +0,0 @@ -#INLINE F90_GLOBAL - REAL(dp)::M, N2, O2, RO2, H2O -#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR - -DUMMY = IGNORE ; -OH = IGNORE ; -HO2 = IGNORE ; -NO = IGNORE ; -NO2 = IGNORE ; -BZo_RO2_O7 = IGNORE ; -BZo_RO2_O9 = IGNORE ; -BZo_RO2_O11 = IGNORE ; -BZeo_RO2_O6 = IGNORE ; -BZeo_RO2_O8 = IGNORE ; -BZeo_RO2_O10 = IGNORE ; -C5_RO2_O6 = IGNORE ; -C5_RO2_O7 = IGNORE ; -C5_RO2_O8 = IGNORE ; -C5_RO2_O9 = IGNORE ; -C5_RO2_O10 = IGNORE ; -BZBIPERO2 = IGNORE ; -BZEMUCCO3 = IGNORE ; -BZEMUCO2 = IGNORE ; -C5DIALO2 = IGNORE ; -NPHENO2 = IGNORE ; -PHENO2 = IGNORE ; -MALDIALCO3 = IGNORE ; -EPXDLCO3 = IGNORE ; -C3DIALO2 = IGNORE ; -MALDIALO2 = IGNORE ; -C6H5O2 = IGNORE ; -NBZFUO2 = IGNORE ; -BZFUO2 = IGNORE ; -HCOCOHCO3 = IGNORE ; -CATEC1O2 = IGNORE ; -HCOCO3 = IGNORE ; -HCOCH2O2 = IGNORE ; -NPHEN1O2 = IGNORE ; -NNCATECO2 = IGNORE ; -NCATECO2 = IGNORE ; -NBZQO2 = IGNORE ; -PBZQO2 = IGNORE ; -MALANHYO2 = IGNORE ; -NDNPHENO2 = IGNORE ; -DNPHENO2 = IGNORE ; -HOCH2CO3 = IGNORE ; -C5CO2OHCO3 = IGNORE ; -C4CO2DBCO3 = IGNORE ; -BZo_O5_NO3 = IGNORE ; -BZo_O7_NO3 = IGNORE ; -BZo_O9_NO3 = IGNORE ; -BZeo_O4_NO3 = IGNORE ; -BZeo_O6_NO3 = IGNORE ; -BZeo_O8_NO3 = IGNORE ; -C5e_O4_NO3 = IGNORE ; -C5_O5_NO3 = IGNORE ; -C5e_O6_NO3 = IGNORE ; -C5_O7_NO3 = IGNORE ; -C5e_O8_NO3 = IGNORE ; -BZo_O5_OOH = IGNORE ; -BZo_O7_OOH = IGNORE ; -BZo_O9_OOH = IGNORE ; -BZeo_O4_OOH = IGNORE ; -BZeo_O6_OOH = IGNORE ; -BZeo_O8_OOH = IGNORE ; -C5e_O4_OOH = IGNORE ; -C5_O5_OOH = IGNORE ; -C5e_O6_OOH = IGNORE ; -C5_O7_OOH = IGNORE ; -C5e_O8_OOH = IGNORE ; -BZo_RO_O6 = IGNORE ; -BZo_RO_O8 = IGNORE ; -BZo_RO_O10 = IGNORE ; -BZeo_RO_O5 = IGNORE ; -BZeo_RO_O7 = IGNORE ; -BZeo_RO_O9 = IGNORE ; -BZo_O5_O = IGNORE ; -BZo_O7_O = IGNORE ; -BZo_O9_O = IGNORE ; -BZeo_O4_O = IGNORE ; -BZeo_O6_O = IGNORE ; -BZeo_O8_O = IGNORE ; -C5e_O4_O = IGNORE ; -C5_O5_O = IGNORE ; -C5e_O6_O = IGNORE ; -C5_O7_O = IGNORE ; -C5e_O8_O = IGNORE ; -BZo_O4_2OH = IGNORE ; -BZo_O6_2OH = IGNORE ; -BZo_O8_2OH = IGNORE ; -BZeo_O3_2OH = IGNORE ; -BZeo_O5_2OH = IGNORE ; -BZeo_O7_2OH = IGNORE ; -C5e_O3_2OH = IGNORE ; -C5_O4_2OH = IGNORE ; -C5e_O5_2OH = IGNORE ; -C5_O6_2OH = IGNORE ; -C5e_O7_2OH = IGNORE ; -BZoO6_BZoO6 = IGNORE ; -BZoO6_BZoO8 = IGNORE ; -BZoO6_BZoO10 = IGNORE ; -BZoO6_BZeoO5 = IGNORE ; -BZoO6_BZeoO7 = IGNORE ; -BZoO6_BZeoO9 = IGNORE ; -BZoO6_C5eO5 = IGNORE ; -BZoO6_C5O6 = IGNORE ; -BZoO6_C5eO7 = IGNORE ; -BZoO6_C5O8 = IGNORE ; -BZoO6_C5eO9 = IGNORE ; -BZoO6_BZBI = IGNORE ; -BZoO6_BZMUa = IGNORE ; -BZoO6_BZMUb = IGNORE ; -BZoO6_C5DI = IGNORE ; -BZoO6_NPHa = IGNORE ; -BZoO6_PHEN = IGNORE ; -BZoO6_MALa = IGNORE ; -BZoO6_EPX = IGNORE ; -BZoO6_C3DI = IGNORE ; -BZoO6_MALb = IGNORE ; -BZoO6_C6a = IGNORE ; -BZoO6_NBZa = IGNORE ; -BZoO6_BZFU = IGNORE ; -BZoO6_C3a = IGNORE ; -BZoO6_CATE = IGNORE ; -BZoO6_C2a = IGNORE ; -BZoO6_C2b = IGNORE ; -BZoO6_NPHb = IGNORE ; -BZoO6_NNC = IGNORE ; -BZoO6_NCAT = IGNORE ; -BZoO6_NBZb = IGNORE ; -BZoO6_PBZ = IGNORE ; -BZoO6_MALc = IGNORE ; -BZoO6_NDN = IGNORE ; -BZoO6_DNP = IGNORE ; -BZoO6_C2c = IGNORE ; -BZoO6_C5a = IGNORE ; -BZoO6_C4a = IGNORE ; -BZoO8_BZoO8 = IGNORE ; -BZoO8_BZoO10 = IGNORE ; -BZoO8_BZeoO5 = IGNORE ; -BZoO8_BZeoO7 = IGNORE ; -BZoO8_BZeoO9 = IGNORE ; -BZoO8_C5eO5 = IGNORE ; -BZoO8_C5O6 = IGNORE ; -BZoO8_C5eO7 = IGNORE ; -BZoO8_C5O8 = IGNORE ; -BZoO8_C5eO9 = IGNORE ; -BZoO8_BZBI = IGNORE ; -BZoO8_BZMUa = IGNORE ; -BZoO8_BZMUb = IGNORE ; -BZoO8_C5DI = IGNORE ; -BZoO8_NPHa = IGNORE ; -BZoO8_PHEN = IGNORE ; -BZoO8_MALa = IGNORE ; -BZoO8_EPX = IGNORE ; -BZoO8_C3DI = IGNORE ; -BZoO8_MALb = IGNORE ; -BZoO8_C6a = IGNORE ; -BZoO8_NBZa = IGNORE ; -BZoO8_BZFU = IGNORE ; -BZoO8_C3a = IGNORE ; -BZoO8_CATE = IGNORE ; -BZoO8_C2a = IGNORE ; -BZoO8_C2b = IGNORE ; -BZoO8_NPHb = IGNORE ; -BZoO8_NNC = IGNORE ; -BZoO8_NCAT = IGNORE ; -BZoO8_NBZb = IGNORE ; -BZoO8_PBZ = IGNORE ; -BZoO8_MALc = IGNORE ; -BZoO8_NDN = IGNORE ; -BZoO8_DNP = IGNORE ; -BZoO8_C2c = IGNORE ; -BZoO8_C5a = IGNORE ; -BZoO8_C4a = IGNORE ; -BZoO10_BZoO10 = IGNORE ; -BZoO10_BZeoO5 = IGNORE ; -BZoO10_BZeoO7 = IGNORE ; -BZoO10_BZeoO9 = IGNORE ; -BZoO10_C5eO5 = IGNORE ; -BZoO10_C5O6 = IGNORE ; -BZoO10_C5eO7 = IGNORE ; -BZoO10_C5O8 = IGNORE ; -BZoO10_C5eO9 = IGNORE ; -BZoO10_BZBI = IGNORE ; -BZoO10_BZMUa = IGNORE ; -BZoO10_BZMUb = IGNORE ; -BZoO10_C5DI = IGNORE ; -BZoO10_NPHa = IGNORE ; -BZoO10_PHEN = IGNORE ; -BZoO10_MALa = IGNORE ; -BZoO10_EPX = IGNORE ; -BZoO10_C3DI = IGNORE ; -BZoO10_MALb = IGNORE ; -BZoO10_C6a = IGNORE ; -BZoO10_NBZa = IGNORE ; -BZoO10_BZFU = IGNORE ; -BZoO10_C3a = IGNORE ; -BZoO10_CATE = IGNORE ; -BZoO10_C2a = IGNORE ; -BZoO10_C2b = IGNORE ; -BZoO10_NPHb = IGNORE ; -BZoO10_NNC = IGNORE ; -BZoO10_NCAT = IGNORE ; -BZoO10_NBZb = IGNORE ; -BZoO10_PBZ = IGNORE ; -BZoO10_MALc = IGNORE ; -BZoO10_NDN = IGNORE ; -BZoO10_DNP = IGNORE ; -BZoO10_C2c = IGNORE ; -BZoO10_C5a = IGNORE ; -BZoO10_C4a = IGNORE ; -BZeoO5_BZeoO5 = IGNORE ; -BZeoO5_BZeoO7 = IGNORE ; -BZeoO5_BZeoO9 = IGNORE ; -BZeoO5_C5eO5 = IGNORE ; -BZeoO5_C5O6 = IGNORE ; -BZeoO5_C5eO7 = IGNORE ; -BZeoO5_C5O8 = IGNORE ; -BZeoO5_C5eO9 = IGNORE ; -BZeoO5_BZBI = IGNORE ; -BZeoO5_BZMUa = IGNORE ; -BZeoO5_BZMUb = IGNORE ; -BZeoO5_C5DI = IGNORE ; -BZeoO5_NPHa = IGNORE ; -BZeoO5_PHEN = IGNORE ; -BZeoO5_MALa = IGNORE ; -BZeoO5_EPX = IGNORE ; -BZeoO5_C3DI = IGNORE ; -BZeoO5_MALb = IGNORE ; -BZeoO5_C6a = IGNORE ; -BZeoO5_NBZa = IGNORE ; -BZeoO5_BZFU = IGNORE ; -BZeoO5_C3a = IGNORE ; -BZeoO5_CATE = IGNORE ; -BZeoO5_C2a = IGNORE ; -BZeoO5_C2b = IGNORE ; -BZeoO5_NPHb = IGNORE ; -BZeoO5_NNC = IGNORE ; -BZeoO5_NCAT = IGNORE ; -BZeoO5_NBZb = IGNORE ; -BZeoO5_PBZ = IGNORE ; -BZeoO5_MALc = IGNORE ; -BZeoO5_NDN = IGNORE ; -BZeoO5_DNP = IGNORE ; -BZeoO5_C2c = IGNORE ; -BZeoO5_C5a = IGNORE ; -BZeoO5_C4a = IGNORE ; -BZeoO7_BZeoO7 = IGNORE ; -BZeoO7_BZeoO9 = IGNORE ; -BZeoO7_C5eO5 = IGNORE ; -BZeoO7_C5O6 = IGNORE ; -BZeoO7_C5eO7 = IGNORE ; -BZeoO7_C5O8 = IGNORE ; -BZeoO7_C5eO9 = IGNORE ; -BZeoO7_BZBI = IGNORE ; -BZeoO7_BZMUa = IGNORE ; -BZeoO7_BZMUb = IGNORE ; -BZeoO7_C5DI = IGNORE ; -BZeoO7_NPHa = IGNORE ; -BZeoO7_PHEN = IGNORE ; -BZeoO7_MALa = IGNORE ; -BZeoO7_EPX = IGNORE ; -BZeoO7_C3DI = IGNORE ; -BZeoO7_MALb = IGNORE ; -BZeoO7_C6a = IGNORE ; -BZeoO7_NBZa = IGNORE ; -BZeoO7_BZFU = IGNORE ; -BZeoO7_C3a = IGNORE ; -BZeoO7_CATE = IGNORE ; -BZeoO7_C2a = IGNORE ; -BZeoO7_C2b = IGNORE ; -BZeoO7_NPHb = IGNORE ; -BZeoO7_NNC = IGNORE ; -BZeoO7_NCAT = IGNORE ; -BZeoO7_NBZb = IGNORE ; -BZeoO7_PBZ = IGNORE ; -BZeoO7_MALc = IGNORE ; -BZeoO7_NDN = IGNORE ; -BZeoO7_DNP = IGNORE ; -BZeoO7_C2c = IGNORE ; -BZeoO7_C5a = IGNORE ; -BZeoO7_C4a = IGNORE ; -BZeoO9_BZeoO9 = IGNORE ; -BZeoO9_C5eO5 = IGNORE ; -BZeoO9_C5O6 = IGNORE ; -BZeoO9_C5eO7 = IGNORE ; -BZeoO9_C5O8 = IGNORE ; -BZeoO9_C5eO9 = IGNORE ; -BZeoO9_BZBI = IGNORE ; -BZeoO9_BZMUa = IGNORE ; -BZeoO9_BZMUb = IGNORE ; -BZeoO9_C5DI = IGNORE ; -BZeoO9_NPHa = IGNORE ; -BZeoO9_PHEN = IGNORE ; -BZeoO9_MALa = IGNORE ; -BZeoO9_EPX = IGNORE ; -BZeoO9_C3DI = IGNORE ; -BZeoO9_MALb = IGNORE ; -BZeoO9_C6a = IGNORE ; -BZeoO9_NBZa = IGNORE ; -BZeoO9_BZFU = IGNORE ; -BZeoO9_C3a = IGNORE ; -BZeoO9_CATE = IGNORE ; -BZeoO9_C2a = IGNORE ; -BZeoO9_C2b = IGNORE ; -BZeoO9_NPHb = IGNORE ; -BZeoO9_NNC = IGNORE ; -BZeoO9_NCAT = IGNORE ; -BZeoO9_NBZb = IGNORE ; -BZeoO9_PBZ = IGNORE ; -BZeoO9_MALc = IGNORE ; -BZeoO9_NDN = IGNORE ; -BZeoO9_DNP = IGNORE ; -BZeoO9_C2c = IGNORE ; -BZeoO9_C5a = IGNORE ; -BZeoO9_C4a = IGNORE ; -C5eO5_C5eO5 = IGNORE ; -C5eO5_C5O6 = IGNORE ; -C5eO5_C5eO7 = IGNORE ; -C5eO5_C5O8 = IGNORE ; -C5eO5_C5eO9 = IGNORE ; -C5eO5_BZBI = IGNORE ; -C5eO5_BZMUa = IGNORE ; -C5eO5_BZMUb = IGNORE ; -C5eO5_C5DI = IGNORE ; -C5eO5_NPHa = IGNORE ; -C5eO5_PHEN = IGNORE ; -C5eO5_MALa = IGNORE ; -C5eO5_EPX = IGNORE ; -C5eO5_C3DI = IGNORE ; -C5eO5_MALb = IGNORE ; -C5eO5_C6a = IGNORE ; -C5eO5_NBZa = IGNORE ; -C5eO5_BZFU = IGNORE ; -C5eO5_C3a = IGNORE ; -C5eO5_CATE = IGNORE ; -C5eO5_C2a = IGNORE ; -C5eO5_C2b = IGNORE ; -C5eO5_NPHb = IGNORE ; -C5eO5_NNC = IGNORE ; -C5eO5_NCAT = IGNORE ; -C5eO5_NBZb = IGNORE ; -C5eO5_PBZ = IGNORE ; -C5eO5_MALc = IGNORE ; -C5eO5_NDN = IGNORE ; -C5eO5_DNP = IGNORE ; -C5eO5_C2c = IGNORE ; -C5eO5_C5a = IGNORE ; -C5eO5_C4a = IGNORE ; -C5O6_C5O6 = IGNORE ; -C5O6_C5eO7 = IGNORE ; -C5O6_C5O8 = IGNORE ; -C5O6_C5eO9 = IGNORE ; -C5O6_BZBI = IGNORE ; -C5O6_BZMUa = IGNORE ; -C5O6_BZMUb = IGNORE ; -C5O6_C5DI = IGNORE ; -C5O6_NPHa = IGNORE ; -C5O6_PHEN = IGNORE ; -C5O6_MALa = IGNORE ; -C5O6_EPX = IGNORE ; -C5O6_C3DI = IGNORE ; -C5O6_MALb = IGNORE ; -C5O6_C6a = IGNORE ; -C5O6_NBZa = IGNORE ; -C5O6_BZFU = IGNORE ; -C5O6_C3a = IGNORE ; -C5O6_CATE = IGNORE ; -C5O6_C2a = IGNORE ; -C5O6_C2b = IGNORE ; -C5O6_NPHb = IGNORE ; -C5O6_NNC = IGNORE ; -C5O6_NCAT = IGNORE ; -C5O6_NBZb = IGNORE ; -C5O6_PBZ = IGNORE ; -C5O6_MALc = IGNORE ; -C5O6_NDN = IGNORE ; -C5O6_DNP = IGNORE ; -C5O6_C2c = IGNORE ; -C5O6_C5a = IGNORE ; -C5O6_C4a = IGNORE ; -C5eO7_C5eO7 = IGNORE ; -C5eO7_C5O8 = IGNORE ; -C5eO7_C5eO9 = IGNORE ; -C5eO7_BZBI = IGNORE ; -C5eO7_BZMUa = IGNORE ; -C5eO7_BZMUb = IGNORE ; -C5eO7_C5DI = IGNORE ; -C5eO7_NPHa = IGNORE ; -C5eO7_PHEN = IGNORE ; -C5eO7_MALa = IGNORE ; -C5eO7_EPX = IGNORE ; -C5eO7_C3DI = IGNORE ; -C5eO7_MALb = IGNORE ; -C5eO7_C6a = IGNORE ; -C5eO7_NBZa = IGNORE ; -C5eO7_BZFU = IGNORE ; -C5eO7_C3a = IGNORE ; -C5eO7_CATE = IGNORE ; -C5eO7_C2a = IGNORE ; -C5eO7_C2b = IGNORE ; -C5eO7_NPHb = IGNORE ; -C5eO7_NNC = IGNORE ; -C5eO7_NCAT = IGNORE ; -C5eO7_NBZb = IGNORE ; -C5eO7_PBZ = IGNORE ; -C5eO7_MALc = IGNORE ; -C5eO7_NDN = IGNORE ; -C5eO7_DNP = IGNORE ; -C5eO7_C2c = IGNORE ; -C5eO7_C5a = IGNORE ; -C5eO7_C4a = IGNORE ; -C5O8_C5O8 = IGNORE ; -C5O8_C5eO9 = IGNORE ; -C5O8_BZBI = IGNORE ; -C5O8_BZMUa = IGNORE ; -C5O8_BZMUb = IGNORE ; -C5O8_C5DI = IGNORE ; -C5O8_NPHa = IGNORE ; -C5O8_PHEN = IGNORE ; -C5O8_MALa = IGNORE ; -C5O8_EPX = IGNORE ; -C5O8_C3DI = IGNORE ; -C5O8_MALb = IGNORE ; -C5O8_C6a = IGNORE ; -C5O8_NBZa = IGNORE ; -C5O8_BZFU = IGNORE ; -C5O8_C3a = IGNORE ; -C5O8_CATE = IGNORE ; -C5O8_C2a = IGNORE ; -C5O8_C2b = IGNORE ; -C5O8_NPHb = IGNORE ; -C5O8_NNC = IGNORE ; -C5O8_NCAT = IGNORE ; -C5O8_NBZb = IGNORE ; -C5O8_PBZ = IGNORE ; -C5O8_MALc = IGNORE ; -C5O8_NDN = IGNORE ; -C5O8_DNP = IGNORE ; -C5O8_C2c = IGNORE ; -C5O8_C5a = IGNORE ; -C5O8_C4a = IGNORE ; -C5eO9_C5eO9 = IGNORE ; -C5eO9_BZBI = IGNORE ; -C5eO9_BZMUa = IGNORE ; -C5eO9_BZMUb = IGNORE ; -C5eO9_C5DI = IGNORE ; -C5eO9_NPHa = IGNORE ; -C5eO9_PHEN = IGNORE ; -C5eO9_MALa = IGNORE ; -C5eO9_EPX = IGNORE ; -C5eO9_C3DI = IGNORE ; -C5eO9_MALb = IGNORE ; -C5eO9_C6a = IGNORE ; -C5eO9_NBZa = IGNORE ; -C5eO9_BZFU = IGNORE ; -C5eO9_C3a = IGNORE ; -C5eO9_CATE = IGNORE ; -C5eO9_C2a = IGNORE ; -C5eO9_C2b = IGNORE ; -C5eO9_NPHb = IGNORE ; -C5eO9_NNC = IGNORE ; -C5eO9_NCAT = IGNORE ; -C5eO9_NBZb = IGNORE ; -C5eO9_PBZ = IGNORE ; -C5eO9_MALc = IGNORE ; -C5eO9_NDN = IGNORE ; -C5eO9_DNP = IGNORE ; -C5eO9_C2c = IGNORE ; -C5eO9_C5a = IGNORE ; -C5eO9_C4a = IGNORE ; -BZBI_BZBI = IGNORE ; -BZBI_BZMUa = IGNORE ; -BZBI_BZMUb = IGNORE ; -BZBI_C5DI = IGNORE ; -BZBI_NPHa = IGNORE ; -BZBI_PHEN = IGNORE ; -BZBI_MALa = IGNORE ; -BZBI_EPX = IGNORE ; -BZBI_C3DI = IGNORE ; -BZBI_MALb = IGNORE ; -BZBI_C6a = IGNORE ; -BZBI_NBZa = IGNORE ; -BZBI_BZFU = IGNORE ; -BZBI_C3a = IGNORE ; -BZBI_CATE = IGNORE ; -BZBI_C2a = IGNORE ; -BZBI_C2b = IGNORE ; -BZBI_NPHb = IGNORE ; -BZBI_NNC = IGNORE ; -BZBI_NCAT = IGNORE ; -BZBI_NBZb = IGNORE ; -BZBI_PBZ = IGNORE ; -BZBI_MALc = IGNORE ; -BZBI_NDN = IGNORE ; -BZBI_DNP = IGNORE ; -BZBI_C2c = IGNORE ; -BZBI_C5a = IGNORE ; -BZBI_C4a = IGNORE ; -BZMUa_BZMUa = IGNORE ; -BZMUa_BZMUb = IGNORE ; -BZMUa_C5DI = IGNORE ; -BZMUa_NPHa = IGNORE ; -BZMUa_PHEN = IGNORE ; -BZMUa_MALa = IGNORE ; -BZMUa_EPX = IGNORE ; -BZMUa_C3DI = IGNORE ; -BZMUa_MALb = IGNORE ; -BZMUa_C6a = IGNORE ; -BZMUa_NBZa = IGNORE ; -BZMUa_BZFU = IGNORE ; -BZMUa_C3a = IGNORE ; -BZMUa_CATE = IGNORE ; -BZMUa_C2a = IGNORE ; -BZMUa_C2b = IGNORE ; -BZMUa_NPHb = IGNORE ; -BZMUa_NNC = IGNORE ; -BZMUa_NCAT = IGNORE ; -BZMUa_NBZb = IGNORE ; -BZMUa_PBZ = IGNORE ; -BZMUa_MALc = IGNORE ; -BZMUa_NDN = IGNORE ; -BZMUa_DNP = IGNORE ; -BZMUa_C2c = IGNORE ; -BZMUa_C5a = IGNORE ; -BZMUa_C4a = IGNORE ; -BZMUb_BZMUb = IGNORE ; -BZMUb_C5DI = IGNORE ; -BZMUb_NPHa = IGNORE ; -BZMUb_PHEN = IGNORE ; -BZMUb_MALa = IGNORE ; -BZMUb_EPX = IGNORE ; -BZMUb_C3DI = IGNORE ; -BZMUb_MALb = IGNORE ; -BZMUb_C6a = IGNORE ; -BZMUb_NBZa = IGNORE ; -BZMUb_BZFU = IGNORE ; -BZMUb_C3a = IGNORE ; -BZMUb_CATE = IGNORE ; -BZMUb_C2a = IGNORE ; -BZMUb_C2b = IGNORE ; -BZMUb_NPHb = IGNORE ; -BZMUb_NNC = IGNORE ; -BZMUb_NCAT = IGNORE ; -BZMUb_NBZb = IGNORE ; -BZMUb_PBZ = IGNORE ; -BZMUb_MALc = IGNORE ; -BZMUb_NDN = IGNORE ; -BZMUb_DNP = IGNORE ; -BZMUb_C2c = IGNORE ; -BZMUb_C5a = IGNORE ; -BZMUb_C4a = IGNORE ; -C5DI_C5DI = IGNORE ; -C5DI_NPHa = IGNORE ; -C5DI_PHEN = IGNORE ; -C5DI_MALa = IGNORE ; -C5DI_EPX = IGNORE ; -C5DI_C3DI = IGNORE ; -C5DI_MALb = IGNORE ; -C5DI_C6a = IGNORE ; -C5DI_NBZa = IGNORE ; -C5DI_BZFU = IGNORE ; -C5DI_C3a = IGNORE ; -C5DI_CATE = IGNORE ; -C5DI_C2a = IGNORE ; -C5DI_C2b = IGNORE ; -C5DI_NPHb = IGNORE ; -C5DI_NNC = IGNORE ; -C5DI_NCAT = IGNORE ; -C5DI_NBZb = IGNORE ; -C5DI_PBZ = IGNORE ; -C5DI_MALc = IGNORE ; -C5DI_NDN = IGNORE ; -C5DI_DNP = IGNORE ; -C5DI_C2c = IGNORE ; -C5DI_C5a = IGNORE ; -C5DI_C4a = IGNORE ; -NPHa_NPHa = IGNORE ; -NPHa_PHEN = IGNORE ; -NPHa_MALa = IGNORE ; -NPHa_EPX = IGNORE ; -NPHa_C3DI = IGNORE ; -NPHa_MALb = IGNORE ; -NPHa_C6a = IGNORE ; -NPHa_NBZa = IGNORE ; -NPHa_BZFU = IGNORE ; -NPHa_C3a = IGNORE ; -NPHa_CATE = IGNORE ; -NPHa_C2a = IGNORE ; -NPHa_C2b = IGNORE ; -NPHa_NPHb = IGNORE ; -NPHa_NNC = IGNORE ; -NPHa_NCAT = IGNORE ; -NPHa_NBZb = IGNORE ; -NPHa_PBZ = IGNORE ; -NPHa_MALc = IGNORE ; -NPHa_NDN = IGNORE ; -NPHa_DNP = IGNORE ; -NPHa_C2c = IGNORE ; -NPHa_C5a = IGNORE ; -NPHa_C4a = IGNORE ; -PHEN_PHEN = IGNORE ; -PHEN_MALa = IGNORE ; -PHEN_EPX = IGNORE ; -PHEN_C3DI = IGNORE ; -PHEN_MALb = IGNORE ; -PHEN_C6a = IGNORE ; -PHEN_NBZa = IGNORE ; -PHEN_BZFU = IGNORE ; -PHEN_C3a = IGNORE ; -PHEN_CATE = IGNORE ; -PHEN_C2a = IGNORE ; -PHEN_C2b = IGNORE ; -PHEN_NPHb = IGNORE ; -PHEN_NNC = IGNORE ; -PHEN_NCAT = IGNORE ; -PHEN_NBZb = IGNORE ; -PHEN_PBZ = IGNORE ; -PHEN_MALc = IGNORE ; -PHEN_NDN = IGNORE ; -PHEN_DNP = IGNORE ; -PHEN_C2c = IGNORE ; -PHEN_C5a = IGNORE ; -PHEN_C4a = IGNORE ; -MALa_MALa = IGNORE ; -MALa_EPX = IGNORE ; -MALa_C3DI = IGNORE ; -MALa_MALb = IGNORE ; -MALa_C6a = IGNORE ; -MALa_NBZa = IGNORE ; -MALa_BZFU = IGNORE ; -MALa_C3a = IGNORE ; -MALa_CATE = IGNORE ; -MALa_C2a = IGNORE ; -MALa_C2b = IGNORE ; -MALa_NPHb = IGNORE ; -MALa_NNC = IGNORE ; -MALa_NCAT = IGNORE ; -MALa_NBZb = IGNORE ; -MALa_PBZ = IGNORE ; -MALa_MALc = IGNORE ; -MALa_NDN = IGNORE ; -MALa_DNP = IGNORE ; -MALa_C2c = IGNORE ; -MALa_C5a = IGNORE ; -MALa_C4a = IGNORE ; -EPX_EPX = IGNORE ; -EPX_C3DI = IGNORE ; -EPX_MALb = IGNORE ; -EPX_C6a = IGNORE ; -EPX_NBZa = IGNORE ; -EPX_BZFU = IGNORE ; -EPX_C3a = IGNORE ; -EPX_CATE = IGNORE ; -EPX_C2a = IGNORE ; -EPX_C2b = IGNORE ; -EPX_NPHb = IGNORE ; -EPX_NNC = IGNORE ; -EPX_NCAT = IGNORE ; -EPX_NBZb = IGNORE ; -EPX_PBZ = IGNORE ; -EPX_MALc = IGNORE ; -EPX_NDN = IGNORE ; -EPX_DNP = IGNORE ; -EPX_C2c = IGNORE ; -EPX_C5a = IGNORE ; -EPX_C4a = IGNORE ; -C3DI_C3DI = IGNORE ; -C3DI_MALb = IGNORE ; -C3DI_C6a = IGNORE ; -C3DI_NBZa = IGNORE ; -C3DI_BZFU = IGNORE ; -C3DI_C3a = IGNORE ; -C3DI_CATE = IGNORE ; -C3DI_C2a = IGNORE ; -C3DI_C2b = IGNORE ; -C3DI_NPHb = IGNORE ; -C3DI_NNC = IGNORE ; -C3DI_NCAT = IGNORE ; -C3DI_NBZb = IGNORE ; -C3DI_PBZ = IGNORE ; -C3DI_MALc = IGNORE ; -C3DI_NDN = IGNORE ; -C3DI_DNP = IGNORE ; -C3DI_C2c = IGNORE ; -C3DI_C5a = IGNORE ; -C3DI_C4a = IGNORE ; -MALb_MALb = IGNORE ; -MALb_C6a = IGNORE ; -MALb_NBZa = IGNORE ; -MALb_BZFU = IGNORE ; -MALb_C3a = IGNORE ; -MALb_CATE = IGNORE ; -MALb_C2a = IGNORE ; -MALb_C2b = IGNORE ; -MALb_NPHb = IGNORE ; -MALb_NNC = IGNORE ; -MALb_NCAT = IGNORE ; -MALb_NBZb = IGNORE ; -MALb_PBZ = IGNORE ; -MALb_MALc = IGNORE ; -MALb_NDN = IGNORE ; -MALb_DNP = IGNORE ; -MALb_C2c = IGNORE ; -MALb_C5a = IGNORE ; -MALb_C4a = IGNORE ; -C6a_C6a = IGNORE ; -C6a_NBZa = IGNORE ; -C6a_BZFU = IGNORE ; -C6a_C3a = IGNORE ; -C6a_CATE = IGNORE ; -C6a_C2a = IGNORE ; -C6a_C2b = IGNORE ; -C6a_NPHb = IGNORE ; -C6a_NNC = IGNORE ; -C6a_NCAT = IGNORE ; -C6a_NBZb = IGNORE ; -C6a_PBZ = IGNORE ; -C6a_MALc = IGNORE ; -C6a_NDN = IGNORE ; -C6a_DNP = IGNORE ; -C6a_C2c = IGNORE ; -C6a_C5a = IGNORE ; -C6a_C4a = IGNORE ; -NBZa_NBZa = IGNORE ; -NBZa_BZFU = IGNORE ; -NBZa_C3a = IGNORE ; -NBZa_CATE = IGNORE ; -NBZa_C2a = IGNORE ; -NBZa_C2b = IGNORE ; -NBZa_NPHb = IGNORE ; -NBZa_NNC = IGNORE ; -NBZa_NCAT = IGNORE ; -NBZa_NBZb = IGNORE ; -NBZa_PBZ = IGNORE ; -NBZa_MALc = IGNORE ; -NBZa_NDN = IGNORE ; -NBZa_DNP = IGNORE ; -NBZa_C2c = IGNORE ; -NBZa_C5a = IGNORE ; -NBZa_C4a = IGNORE ; -BZFU_BZFU = IGNORE ; -BZFU_C3a = IGNORE ; -BZFU_CATE = IGNORE ; -BZFU_C2a = IGNORE ; -BZFU_C2b = IGNORE ; -BZFU_NPHb = IGNORE ; -BZFU_NNC = IGNORE ; -BZFU_NCAT = IGNORE ; -BZFU_NBZb = IGNORE ; -BZFU_PBZ = IGNORE ; -BZFU_MALc = IGNORE ; -BZFU_NDN = IGNORE ; -BZFU_DNP = IGNORE ; -BZFU_C2c = IGNORE ; -BZFU_C5a = IGNORE ; -BZFU_C4a = IGNORE ; -C3a_C3a = IGNORE ; -C3a_CATE = IGNORE ; -C3a_C2a = IGNORE ; -C3a_C2b = IGNORE ; -C3a_NPHb = IGNORE ; -C3a_NNC = IGNORE ; -C3a_NCAT = IGNORE ; -C3a_NBZb = IGNORE ; -C3a_PBZ = IGNORE ; -C3a_MALc = IGNORE ; -C3a_NDN = IGNORE ; -C3a_DNP = IGNORE ; -C3a_C2c = IGNORE ; -C3a_C5a = IGNORE ; -C3a_C4a = IGNORE ; -CATE_CATE = IGNORE ; -CATE_C2a = IGNORE ; -CATE_C2b = IGNORE ; -CATE_NPHb = IGNORE ; -CATE_NNC = IGNORE ; -CATE_NCAT = IGNORE ; -CATE_NBZb = IGNORE ; -CATE_PBZ = IGNORE ; -CATE_MALc = IGNORE ; -CATE_NDN = IGNORE ; -CATE_DNP = IGNORE ; -CATE_C2c = IGNORE ; -CATE_C5a = IGNORE ; -CATE_C4a = IGNORE ; -C2a_C2a = IGNORE ; -C2a_C2b = IGNORE ; -C2a_NPHb = IGNORE ; -C2a_NNC = IGNORE ; -C2a_NCAT = IGNORE ; -C2a_NBZb = IGNORE ; -C2a_PBZ = IGNORE ; -C2a_MALc = IGNORE ; -C2a_NDN = IGNORE ; -C2a_DNP = IGNORE ; -C2a_C2c = IGNORE ; -C2a_C5a = IGNORE ; -C2a_C4a = IGNORE ; -C2b_C2b = IGNORE ; -C2b_NPHb = IGNORE ; -C2b_NNC = IGNORE ; -C2b_NCAT = IGNORE ; -C2b_NBZb = IGNORE ; -C2b_PBZ = IGNORE ; -C2b_MALc = IGNORE ; -C2b_NDN = IGNORE ; -C2b_DNP = IGNORE ; -C2b_C2c = IGNORE ; -C2b_C5a = IGNORE ; -C2b_C4a = IGNORE ; -NPHb_NPHb = IGNORE ; -NPHb_NNC = IGNORE ; -NPHb_NCAT = IGNORE ; -NPHb_NBZb = IGNORE ; -NPHb_PBZ = IGNORE ; -NPHb_MALc = IGNORE ; -NPHb_NDN = IGNORE ; -NPHb_DNP = IGNORE ; -NPHb_C2c = IGNORE ; -NPHb_C5a = IGNORE ; -NPHb_C4a = IGNORE ; -NNC_NNC = IGNORE ; -NNC_NCAT = IGNORE ; -NNC_NBZb = IGNORE ; -NNC_PBZ = IGNORE ; -NNC_MALc = IGNORE ; -NNC_NDN = IGNORE ; -NNC_DNP = IGNORE ; -NNC_C2c = IGNORE ; -NNC_C5a = IGNORE ; -NNC_C4a = IGNORE ; -NCAT_NCAT = IGNORE ; -NCAT_NBZb = IGNORE ; -NCAT_PBZ = IGNORE ; -NCAT_MALc = IGNORE ; -NCAT_NDN = IGNORE ; -NCAT_DNP = IGNORE ; -NCAT_C2c = IGNORE ; -NCAT_C5a = IGNORE ; -NCAT_C4a = IGNORE ; -NBZb_NBZb = IGNORE ; -NBZb_PBZ = IGNORE ; -NBZb_MALc = IGNORE ; -NBZb_NDN = IGNORE ; -NBZb_DNP = IGNORE ; -NBZb_C2c = IGNORE ; -NBZb_C5a = IGNORE ; -NBZb_C4a = IGNORE ; -PBZ_PBZ = IGNORE ; -PBZ_MALc = IGNORE ; -PBZ_NDN = IGNORE ; -PBZ_DNP = IGNORE ; -PBZ_C2c = IGNORE ; -PBZ_C5a = IGNORE ; -PBZ_C4a = IGNORE ; -MALc_MALc = IGNORE ; -MALc_NDN = IGNORE ; -MALc_DNP = IGNORE ; -MALc_C2c = IGNORE ; -MALc_C5a = IGNORE ; -MALc_C4a = IGNORE ; -NDN_NDN = IGNORE ; -NDN_DNP = IGNORE ; -NDN_C2c = IGNORE ; -NDN_C5a = IGNORE ; -NDN_C4a = IGNORE ; -DNP_DNP = IGNORE ; -DNP_C2c = IGNORE ; -DNP_C5a = IGNORE ; -DNP_C4a = IGNORE ; -C2c_C2c = IGNORE ; -C2c_C5a = IGNORE ; -C2c_C4a = IGNORE ; -C5a_C5a = IGNORE ; -C5a_C4a = IGNORE ; -C4a_C4a = IGNORE ; -BZo_RCO_O5_O = IGNORE ; -BZo_RCO_O7_O = IGNORE ; -BZo_RCO_O9_O = IGNORE ; -BZo_RCO_O4_O = IGNORE ; -BZo_RCO_O6_O = IGNORE ; -BZo_RCO_O8_O = IGNORE ; -BZouni_O6_O = IGNORE ; -BZouni_O8_O = IGNORE ; -BZouni_O10_O = IGNORE ; -BZeouni_O5_O = IGNORE ; -BZeouni_O7_O = IGNORE ; -BZeouni_O9_O = IGNORE ; -C5euni_O5_O = IGNORE ; -C5uni_O6_O = IGNORE ; -C5euni_O7_O = IGNORE ; -C5uni_O8_O = IGNORE ; -C5euni_O9_O = IGNORE ; - - - - -BZo2_RO_O6 = IGNORE ; -BZo2_RO_O8 = IGNORE ; -BZo2_RO_O10 = IGNORE ; -BZeo2_RO_O5 = IGNORE ; -BZeo2_RO_O7 = IGNORE ; -BZeo2_RO_O9 = IGNORE ; -C5_RO_O5 = IGNORE ; -C5_RO_O6 = IGNORE ; -C5_RO_O7 = IGNORE ; -C5_RO_O8 = IGNORE ; -C5_RO_O9 = IGNORE ; - - - -# PRAM (Peroxy Radical Autoxidation Mechanism) in Kinetic Pre Processor (KPP) format. -# This file include the complete PRAM version used by Roldin et al., (NCOMMS 2019), 208 species and 1773 reactions. -# Combine all PRAM reactions and species with a suitable Master Chemical Mechanism (MCM) KPP file. -# The MCM KPP file should include the MCM chemistry for at least one of the following monoterpenes: -# APINENE, BPINENE, LIMONENE -# The MCM KPP chemistry file can be extracted from the MCM homepage (http:#mcm.leeds.ac.uk/MCM/) -# Pontus Roldin (pontus.roldin@nuclear.lu.se), 2019-08-20 - -# PRAM species list: - -# RO2 (MT+O3) -C10H15O2O2 = IGNORE ; -C10H15O3O2 = IGNORE ; -C10H15O4O2 = IGNORE ; -C10H15O5O2 = IGNORE ; -C10H15O6O2 = IGNORE ; -C10H15O7O2 = IGNORE ; -C10H15O8O2 = IGNORE ; -C10H15O9O2 = IGNORE ; -C10H15O10O2 = IGNORE ; -C10H15O11O2 = IGNORE ; -C10H15O12O2 = IGNORE ; - -# RO (MT+O3) -C10H15O2O = IGNORE ; -C10H15O3O = IGNORE ; -C10H15O4O = IGNORE ; -C10H15O5O = IGNORE ; -C10H15O6O = IGNORE ; -C10H15O7O = IGNORE ; -C10H15O8O = IGNORE ; -C10H15O9O = IGNORE ; -C10H15O10O = IGNORE ; -C10H15O11O = IGNORE ; -C10H15O12O = IGNORE ; - -# RCOOH or ROOH (MT+O3) -C10H16O3 = IGNORE ; -C10H16O4iso1 = IGNORE ; -C10H16O5iso1 = IGNORE ; -C10H16O6iso1 = IGNORE ; -C10H16O7iso1 = IGNORE ; -C10H16O8iso1 = IGNORE ; -C10H16O9iso1 = IGNORE ; -C10H16O10 = IGNORE ; -C10H16O11 = IGNORE ; -C10H16O12 = IGNORE ; -C10H16O13 = IGNORE ; -C10H16O14 = IGNORE ; - -# RCHO (MT+O3) -C10H14O3 = IGNORE ; -C10H14O4 = IGNORE ; -C10H14O5 = IGNORE ; -C10H14O6 = IGNORE ; -C10H14O7 = IGNORE ; -C10H14O8 = IGNORE ; -C10H14O9 = IGNORE ; -C10H14O10 = IGNORE ; -C10H14O11 = IGNORE ; -C10H14O12 = IGNORE ; -C10H14O13 = IGNORE ; - -# RONO2 (MT+O3) -C10H15O2NO3 = IGNORE ; -C10H15O3NO3 = IGNORE ; -C10H15O4NO3 = IGNORE ; -C10H15O5NO3 = IGNORE ; -C10H15O6NO3 = IGNORE ; -C10H15O7NO3 = IGNORE ; -C10H15O8NO3 = IGNORE ; -C10H15O9NO3 = IGNORE ; -C10H15O10NO3 = IGNORE ; -C10H15O11NO3 = IGNORE ; -C10H15O12NO3 = IGNORE ; - -# ROOR (MT+O3) -C20H30O5 = IGNORE ; -C20H30O6 = IGNORE ; -C20H30O7 = IGNORE ; -C20H30O8 = IGNORE ; -C20H30O9 = IGNORE ; -C20H30O10 = IGNORE ; -C20H30O11 = IGNORE ; -C20H30O12 = IGNORE ; -C20H30O13 = IGNORE ; -C20H30O14 = IGNORE ; -C20H30O15 = IGNORE ; -C20H30O16 = IGNORE ; -C20H30O17 = IGNORE ; -C20H31O4NO3 = IGNORE ; -C20H31O5NO3 = IGNORE ; -C20H31O6NO3 = IGNORE ; -C20H31O7NO3 = IGNORE ; -C20H31O8NO3 = IGNORE ; -C20H31O9NO3 = IGNORE ; -C20H31O10NO3 = IGNORE ; -C20H31O11NO3 = IGNORE ; -C20H31O12NO3 = IGNORE ; -C20H31O13NO3 = IGNORE ; -C20H31O14NO3 = IGNORE ; -C20H31O15NO3 = IGNORE ; -C19H28O5 = IGNORE ; -C19H28O6 = IGNORE ; -C19H28O7 = IGNORE ; -C19H28O8 = IGNORE ; -C19H28O9 = IGNORE ; -C19H28O10 = IGNORE ; -C19H28O11 = IGNORE ; -C19H28O12 = IGNORE ; -C19H28O13 = IGNORE ; -C19H28O14 = IGNORE ; -C19H28O15 = IGNORE ; -C19H28O16 = IGNORE ; -C19H28O17 = IGNORE ; -C19H28O18 = IGNORE ; -C19H29O5NO3 = IGNORE ; -C19H29O6NO3 = IGNORE ; -C19H29O7NO3 = IGNORE ; -C19H29O8NO3 = IGNORE ; -C19H29O9NO3 = IGNORE ; -C19H29O10NO3 = IGNORE ; -C19H29O11NO3 = IGNORE ; -C19H29O12NO3 = IGNORE ; -C19H29O13NO3 = IGNORE ; -C19H29O14NO3 = IGNORE ; -C19H29O15NO3 = IGNORE ; -C18H26O4 = IGNORE ; -C18H26O5 = IGNORE ; -C18H26O6 = IGNORE ; -C18H26O7 = IGNORE ; -C18H26O8 = IGNORE ; -C18H26O9 = IGNORE ; -C18H26O10 = IGNORE ; -C18H26O11 = IGNORE ; -C18H26O12 = IGNORE ; -C18H26O13 = IGNORE ; -C18H26O14 = IGNORE ; -C18H26O15 = IGNORE ; -C18H26O16 = IGNORE ; -C18H26O17 = IGNORE ; -C18H26O18 = IGNORE ; -C18H27O6NO3 = IGNORE ; -C18H27O7NO3 = IGNORE ; -C18H27O8NO3 = IGNORE ; -C18H27O9NO3 = IGNORE ; -C18H27O10NO3 = IGNORE ; -C18H27O11NO3 = IGNORE ; -C18H27O12NO3 = IGNORE ; -C18H27O13NO3 = IGNORE ; -C18H27O14NO3 = IGNORE ; -C18H27O15NO3 = IGNORE ; -C18H27O16NO3 = IGNORE ; - -# RO2 (MT+OH) -C10H17O3O2 = IGNORE ; -C10H17O4O2 = IGNORE ; -C10H17O5O2 = IGNORE ; -C10H17O6O2 = IGNORE ; -C10H17O7O2 = IGNORE ; -C10H17O8O2 = IGNORE ; - -# RO (MT+OH) -C10H17O3O = IGNORE ; -C10H17O4O = IGNORE ; -C10H17O5O = IGNORE ; -C10H17O6O = IGNORE ; -C10H17O7O = IGNORE ; - -# RCOOH or ROOH (MT+OH) -C10H18O4 = IGNORE ; -C10H18O5 = IGNORE ; -C10H18O6 = IGNORE ; -C10H18O7 = IGNORE ; -C10H18O8 = IGNORE ; -C10H18O9 = IGNORE ; -C10H18O10 = IGNORE ; - -# RCHO (MT+OH) -C10H16O4iso2 = IGNORE ; -C10H16O5iso2 = IGNORE ; -C10H16O6iso2 = IGNORE ; -C10H16O7iso2 = IGNORE ; -C10H16O8iso2 = IGNORE ; -C10H16O9iso2 = IGNORE ; - -# RONO2 (MT+OH) -C10H17O3NO3 = IGNORE ; -C10H17O4NO3 = IGNORE ; -C10H17O5NO3 = IGNORE ; -C10H17O6NO3 = IGNORE ; -C10H17O7NO3 = IGNORE ; -C10H17O8NO3 = IGNORE ; - -# ROOR (MT+OH) -C20H34O6 = IGNORE ; -C20H34O7 = IGNORE ; -C20H34O8 = IGNORE ; -C20H34O9 = IGNORE ; -C20H34O10 = IGNORE ; -C20H34O11 = IGNORE ; -C20H34O12 = IGNORE ; -C20H34O13 = IGNORE ; -C20H35O5NO3 = IGNORE ; -C20H35O6NO3 = IGNORE ; -C20H35O7NO3 = IGNORE ; -C20H35O8NO3 = IGNORE ; -C20H35O9NO3 = IGNORE ; -C20H35O10NO3 = IGNORE ; -C20H35O11NO3 = IGNORE ; -C19H32O6 = IGNORE ; -C19H32O7 = IGNORE ; -C19H32O8 = IGNORE ; -C19H32O9 = IGNORE ; -C19H32O10 = IGNORE ; -C19H32O11 = IGNORE ; -C19H32O12 = IGNORE ; -C19H32O13 = IGNORE ; -C19H32O14 = IGNORE ; -C19H33O6NO3 = IGNORE ; -C19H33O7NO3 = IGNORE ; -C19H33O8NO3 = IGNORE ; -C19H33O9NO3 = IGNORE ; -C19H33O10NO3 = IGNORE ; -C19H33O11NO3 = IGNORE ; -C18H30O5 = IGNORE ; -C18H30O6 = IGNORE ; -C18H30O7 = IGNORE ; -C18H30O8 = IGNORE ; -C18H30O9 = IGNORE ; -C18H30O10 = IGNORE ; -C18H30O11 = IGNORE ; -C18H30O12 = IGNORE ; -C18H30O13 = IGNORE ; -C18H30O14 = IGNORE ; -C18H31O7NO3 = IGNORE ; -C18H31O8NO3 = IGNORE ; -C18H31O9NO3 = IGNORE ; -C18H31O10NO3 = IGNORE ; -C18H31O11NO3 = IGNORE ; -C18H31O12NO3 = IGNORE ; - -# List of all 94 MCM RO_2 with 8-10 C atoms formed from monoterpenes (APINENE, BPINENE, LIMONENE) -APINAO2 = IGNORE ; -APINBO2 = IGNORE ; -APINCO2 = IGNORE ; -C107O2 = IGNORE ; -C109O2 = IGNORE ; -C106O2 = IGNORE ; -C920CO3 = IGNORE ; -C108O2 = IGNORE ; -PINALO2 = IGNORE ; -C96CO3 = IGNORE ; -C923CO3 = IGNORE ; -LIMAO2 = IGNORE ; -LIMALBO2 = IGNORE ; -LIMCO2 = IGNORE ; -LIMALO2 = IGNORE ; -LIMBO2 = IGNORE ; -LIMALAO2 = IGNORE ; -NAPINAO2 = IGNORE ; -NAPINBO2 = IGNORE ; -BPINAO2 = IGNORE ; -BPINBO2 = IGNORE ; -BPINCO2 = IGNORE ; -C918CO3 = IGNORE ; -NC102O2 = IGNORE ; -NC101O2 = IGNORE ; -NLIMO2 = IGNORE ; -NLIMALO2 = IGNORE ; -NC91CO3 = IGNORE ; -NBPINAO2 = IGNORE ; -NBPINBO2 = IGNORE ; - -C96O2 = IGNORE ; -C89CO3 = IGNORE ; -C920O2 = IGNORE ; -C97O2 = IGNORE ; -C85CO3 = IGNORE ; -C811CO3 = IGNORE ; -C921O2 = IGNORE ; -C98O2 = IGNORE ; -C922O2 = IGNORE ; -C923O2 = IGNORE ; -C924O2 = IGNORE ; -C816CO3 = IGNORE ; -NORLIMO2 = IGNORE ; -LMKAO2 = IGNORE ; -LMKBO2 = IGNORE ; -C926O2 = IGNORE ; -C817CO3 = IGNORE ; -LMLKAO2 = IGNORE ; -LMLKBO2 = IGNORE ; -C823CO3 = IGNORE ; -C925O2 = IGNORE ; -NOPINAO2 = IGNORE ; -NOPINBO2 = IGNORE ; -NOPINCO2 = IGNORE ; -NOPINDO2 = IGNORE ; -C918O2 = IGNORE ; -C9DCO2 = IGNORE ; -C915O2 = IGNORE ; -C917O2 = IGNORE ; -C919O2 = IGNORE ; -C914O2 = IGNORE ; -C916O2 = IGNORE ; -C88CO3 = IGNORE ; -C87CO3 = IGNORE ; -C822CO3 = IGNORE ; -NLMKAO2 = IGNORE ; - -C85O2 = IGNORE ; -C89O2 = IGNORE ; -C86O2 = IGNORE ; -C811O2 = IGNORE ; -C810O2 = IGNORE ; -C812O2 = IGNORE ; -C813O2 = IGNORE ; -C729CO3 = IGNORE ; -C816O2 = IGNORE ; -C817O2 = IGNORE ; -C826O2 = IGNORE ; -C822O2 = IGNORE ; -C818O2 = IGNORE ; -C823O2 = IGNORE ; -C819O2 = IGNORE ; -C727CO3 = IGNORE ; -C731CO3 = IGNORE ; -C824O2 = IGNORE ; -C820O2 = IGNORE ; -C825O2 = IGNORE ; -C821O2 = IGNORE ; -C732CO3 = IGNORE ; -C8BCO2 = IGNORE ; -C88O2 = IGNORE ; -C718CO3 = IGNORE ; -C87O2 = IGNORE ; -C721CO3 = IGNORE ; -NC826O2 = IGNORE ; - -# MCM CI formed from MT + O3 -APINOOA = IGNORE ; -APINOOB = IGNORE ; -LIMOOA = IGNORE ; - -# Monoterpenes (MT) -APINENE = IGNORE ; -BPINENE = IGNORE ; -LIMONENE = IGNORE ; -CARENE = IGNORE ; - -# Oxidation agents: -O3 = IGNORE ; -NO3 = IGNORE ; - -# Other species involved in the PRAM & MCM chemistry -C717O2 = IGNORE ; -CH3COCH3 = IGNORE ; -C107O = IGNORE ; -C107OH = IGNORE ; - - -DUMMY = IGNORE ; -MALANHY = IGNORE ; -C4PAN6 = IGNORE ; -NC72O = IGNORE ; -HCC7CO = IGNORE ; -CO235C6CO3 = IGNORE ; -CO235C6OOH = IGNORE ; -BZEMUCO = IGNORE ; -CO14O3CO2H = IGNORE ; -NDNPHENO = IGNORE ; -CHOC3COO = IGNORE ; -C721PAN = IGNORE ; -NC101O = IGNORE ; -C96O = IGNORE ; -C108OH = IGNORE ; -H1CO23CHO = IGNORE ; -HONO = IGNORE ; -C5DIALOH = IGNORE ; -C89O = IGNORE ; -HYPERACET = IGNORE ; -NBZFUOOH = IGNORE ; -CHOC3COPAN = IGNORE ; -PINALOOH = IGNORE ; -APINBOOH = IGNORE ; -C108O = IGNORE ; -C312COCO3 = IGNORE ; -HCOCH2CHO = IGNORE ; -H2O2 = IGNORE ; -NCATECHOL = IGNORE ; -C614NO3 = IGNORE ; -NBZQO = IGNORE ; -EPXDLCO2H = IGNORE ; -BZFUONOOA = IGNORE ; -C810OOH = IGNORE ; -MALDIAL = IGNORE ; -C10PAN2 = IGNORE ; -CO2H3CO3H = IGNORE ; -ALCOCH2OOH = IGNORE ; -PINALO = IGNORE ; -BENZENE = IGNORE ; -C3DIALO = IGNORE ; -BIACETOOH = IGNORE ; -CO2C4DIAL = IGNORE ; -C920OOH = IGNORE ; -C85CO3H = IGNORE ; -PINAL = IGNORE ; -APINCOOH = IGNORE ; -C922OOH = IGNORE ; -C716O = IGNORE ; -C811OH = IGNORE ; -O1D = IGNORE ; -C89CO3H = IGNORE ; -C106O = IGNORE ; -HCOCH2CO2H = IGNORE ; -NAPINAO = IGNORE ; -PHAN = IGNORE ; -C514OH = IGNORE ; -C813O = IGNORE ; -NC72OOH = IGNORE ; -NNCATECOOH = IGNORE ; -C811OOH = IGNORE ; -EPXDLPAN = IGNORE ; -C44O = IGNORE ; -H3C25CCO2H = IGNORE ; -C514O2 = IGNORE ; -H3C25C6OOH = IGNORE ; -C812OH = IGNORE ; -C109OH = IGNORE ; -NC101CO = IGNORE ; -C44O2 = IGNORE ; -C721O2 = IGNORE ; -SA = IGNORE ; -HOCH2CHO = IGNORE ; -NORPINAL = IGNORE ; -CO235C6O = IGNORE ; -C921O = IGNORE ; -SO3 = IGNORE ; -H3C2C4CO2H = IGNORE ; -H3C25C6PAN = IGNORE ; -C98OH = IGNORE ; -C716O2 = IGNORE ; -C96OH = IGNORE ; -H3C25C6OH = IGNORE ; -H3C25C6CO3 = IGNORE ; -H3C25C6O2 = IGNORE ; -C4CO2DBPAN = IGNORE ; -C716OH = IGNORE ; -C6H5OOH = IGNORE ; -HNO3 = IGNORE ; -CH3O2NO2 = IGNORE ; -H1C23C4PAN = IGNORE ; -C32OH13CO = IGNORE ; -C511OOH = IGNORE ; -CH3CO3H = IGNORE ; -PBZQOH = IGNORE ; -C811CO3H = IGNORE ; -BZEMUCNO3 = IGNORE ; -APINBOH = IGNORE ; -APINBOO = IGNORE ; -H1C23C4O2 = IGNORE ; -BZFUO = IGNORE ; -C5PAN9 = IGNORE ; -HCOCH2CO3 = IGNORE ; -C89PAN = IGNORE ; -C614OH = IGNORE ; -CH4 = IGNORE ; -C511O = IGNORE ; -C235C6CO3H = IGNORE ; -CO23C4CHO = IGNORE ; -C614O2 = IGNORE ; -BZBIPERNO3 = IGNORE ; -PINALNO3 = IGNORE ; -APINBNO3 = IGNORE ; -C5DIALOOH = IGNORE ; -NC102OOH = IGNORE ; -C312COCO3H = IGNORE ; -HCOCO2H = IGNORE ; -BZFUONE = IGNORE ; -HCHO = IGNORE ; -HMVKAO2 = IGNORE ; -C86OOH = IGNORE ; -C3DIALOOH = IGNORE ; -APINANO3 = IGNORE ; -C514OOH = IGNORE ; -MALDALCO3H = IGNORE ; -CATECHOL = IGNORE ; -NPHENOH = IGNORE ; -C516OOH = IGNORE ; -C920PAN = IGNORE ; -C811PAN = IGNORE ; -C810NO3 = IGNORE ; -C922O = IGNORE ; -GLYOX = IGNORE ; -CHOC3COCO3 = IGNORE ; -C719NO3 = IGNORE ; -APINAO = IGNORE ; -CH3O = IGNORE ; -CO23C4CO3H = IGNORE ; -C921OOH = IGNORE ; -H1C23C4CHO = IGNORE ; -NC71CO = IGNORE ; -HC23C4CO3H = IGNORE ; -C717NO3 = IGNORE ; -CH3OOH = IGNORE ; -APINCNO3 = IGNORE ; -C97O = IGNORE ; -C106OOH = IGNORE ; -HCOCO = IGNORE ; -BZEMUCCO2H = IGNORE ; -H3C25CCO3H = IGNORE ; -MALDIALO = IGNORE ; -C719O2 = IGNORE ; -C97OH = IGNORE ; -HOCH2CO2H = IGNORE ; -APINBCO = IGNORE ; -PHENOH = IGNORE ; -C98OOH = IGNORE ; -C720O = IGNORE ; -PHENOL = IGNORE ; -CO23C4CO3 = IGNORE ; -NC102O = IGNORE ; -CO2H3CHO = IGNORE ; -CATECOOA = IGNORE ; -C621OOH = IGNORE ; -MGLYOX = IGNORE ; -C719OH = IGNORE ;C96OOH = IGNORE ; -C717OH = IGNORE ; - -NPHENOOH = IGNORE ; -C6H5O = IGNORE ; -NPHEN1OOH = IGNORE ; -CHOC3COOOH = IGNORE ; -C811NO3 = IGNORE ; -APINBO = IGNORE ; -APINCOH = IGNORE ; -C810O = IGNORE ; -C6CO4DB = IGNORE ; -MALANHY2OH = IGNORE ; -BZBIPEROOH = IGNORE ; -PINALOH = IGNORE ; -H3C25C6O = IGNORE ; -C621O = IGNORE ; -HMVKAOOH = IGNORE ; -HOHOC4DIAL = IGNORE ; -C109OOH = IGNORE ; -BZFUOH = IGNORE ; -C719O = IGNORE ; -C107OOH = IGNORE ; -CO235C6CHO = IGNORE ; -NPHENO = IGNORE ; -C3PAN2 = IGNORE ; -ACETOL = IGNORE ; -CH3CO3 = IGNORE ; -N2O5 = IGNORE ; -C813NO3 = IGNORE ; -C514O = IGNORE ; -C97OOH = IGNORE ; -NAPINBO = IGNORE ; -BZEMUCOH = IGNORE ; -PBZQOOH = IGNORE ; -CH3COCH2O2 = IGNORE ; -C716OOH = IGNORE ; -CH3NO3 = IGNORE ; -C106NO3 = IGNORE ; -C5DIALCO = IGNORE ; -HMVKANO3 = IGNORE ; -PHENOOH = IGNORE ; -C109O = IGNORE ; -PAN = IGNORE ; -HCOCO3H = IGNORE ; -C33CO = IGNORE ; -NDNPHENOOH = IGNORE ; -BZFUOOH = IGNORE ; -C614O = IGNORE ; -HSO3 = IGNORE ; -HOCOC4DIAL = IGNORE ; -BZEMUCPAN = IGNORE ; -MALDIALOOH = IGNORE ; -NAPINBOOH = IGNORE ; -MALDIALCO2 = IGNORE ; -GLYOO = IGNORE ; -C514NO3 = IGNORE ; -BZFUONOO = IGNORE ; -C717OOH = IGNORE ; -APINAOOH = IGNORE ; -C96NO3 = IGNORE ; -C920CO3H = IGNORE ; -HOPINONIC = IGNORE ; -PBZQO = IGNORE ; -PBZQCO = IGNORE ; -C86O = IGNORE ; -BZEPOXMUC = IGNORE ; -C98O = IGNORE ; -BZFUCO = IGNORE ; -PINIC = IGNORE ; -C719OOH = IGNORE ; -CO235C5CHO = IGNORE ; -PHENO = IGNORE ; -C44OOH = IGNORE ; -NC101OOH = IGNORE ; -CO2H3CO3 = IGNORE ; -CO235C6O2 = IGNORE ; -HCOCH2O = IGNORE ; -CATEC1O = IGNORE ; -BZEMUCCO = IGNORE ; -C813OOH = IGNORE ; -NBZFUO = IGNORE ; -NC71O2 = IGNORE ; -C89NO3 = IGNORE ; -C720OH = IGNORE ; -C98NO3 = IGNORE ; -CO = IGNORE ; -CL = IGNORE ; -CHOC3COO2 = IGNORE ; -C720O2 = IGNORE ; -NC72O2 = IGNORE ; -NAPINAOOH = IGNORE ; -C516O = IGNORE ; -MALDALCO2H = IGNORE ; -C722O2 = IGNORE ; -MALNHYOHCO = IGNORE ; -BZBIPERO = IGNORE ; -EPXC4DIAL = IGNORE ; -MALANHYOOH = IGNORE ; -PINONIC = IGNORE ; -NC71OOH = IGNORE ; -CO14O3CHO = IGNORE ; -HCOCH2OOH = IGNORE ; -C85OOH = IGNORE ; -C7PAN3 = IGNORE ; -CATEC1OOH = IGNORE ; -C720OOH = IGNORE ; -NC71O = IGNORE ; -NBZFUONE = IGNORE ; -C109CO = IGNORE ; -H1C23C4CO3 = IGNORE ; -HO12CO3C4 = IGNORE ; -C812OOH = IGNORE ; -BZEMUCCO3H = IGNORE ; -HO2NO2 = IGNORE ; -SO2 = IGNORE ; -MALANHYO = IGNORE ; -DNPHEN = IGNORE ; -HOCH2CO3H = IGNORE ; -C721O = IGNORE ; -C810OH = IGNORE ; -H1C23C4OOH = IGNORE ; -HCOCOHCO3H = IGNORE ; -C5COOHCO3H = IGNORE ; -NCATECO = IGNORE ; -H3C2C4CO3 = IGNORE ; -CH3OH = IGNORE ; -BIACETO2 = IGNORE ; -NC4DCO2H = IGNORE ; -C722OOH = IGNORE ; -CH3COCH2O = IGNORE ; -C721OOH = IGNORE ; -C722O = IGNORE ; -APINCO = IGNORE ; -C108NO3 = IGNORE ; -C811O = IGNORE ; -C9PAN2 = IGNORE ; -C413COOOH = IGNORE ; -BIACETOH = IGNORE ; -CH3O2 = IGNORE ; -GLYOOA = IGNORE ; -HOC6H4NO2 = IGNORE ; -C312COPAN = IGNORE ; -DNPHENOOH = IGNORE ; -C516O2 = IGNORE ; -NBZQOOH = IGNORE ; -C721CHO = IGNORE ; -C4CODIAL = IGNORE ; -NC6PAN1 = IGNORE ; -O = IGNORE ; -BIACETO = IGNORE ; -C89OOH = IGNORE ; -C89CO2 = IGNORE ; -NC61CO3 = IGNORE ; -C5CO2OHPAN = IGNORE ; -H2 = IGNORE ; -EPXDLCO3H = IGNORE ; -NNCATECO = IGNORE ; -NC61CO3H = IGNORE ; -CHOCOCH2O2 = IGNORE ; -C614CO = IGNORE ; -DNPHENO = IGNORE ; -H3C25C5CHO = IGNORE ; -NA = IGNORE ; -C4CO2DCO3H = IGNORE ; -C813OH = IGNORE ; -MALDIALPAN = IGNORE ; -CH3CO2H = IGNORE ; -C89CO2H = IGNORE ; -BZEMUCOOH = IGNORE ; -C717O = IGNORE ; -PBZQONE = IGNORE ; -NPHEN1O = IGNORE ; -C614OOH = IGNORE ; -CO23C3CHO = IGNORE ; -HMVKAO = IGNORE ; -HCOCH2CO3H = IGNORE ; -PERPINONIC = IGNORE ; -CO13C4CHO = IGNORE ; -C812O = IGNORE ; -C85O = IGNORE ; -NCATECOOH = IGNORE ; -H1C23C4O = IGNORE ; -NC4DCO2 = IGNORE ; -H3C2C4PAN = IGNORE ; -BZOBIPEROH = IGNORE ; -C106OH = IGNORE ; -CHOCOCH2O = IGNORE ; -C621O2 = IGNORE ; -C720NO3 = IGNORE ; -HCOCOHPAN = IGNORE ; -C108OOH = IGNORE ; -C920O = IGNORE ; -H3C2C4CO3H = IGNORE ; -BZBIPER2OH = IGNORE ; -C89OH = IGNORE ; -C511O2 = IGNORE ; -C721CO3H = IGNORE ; -CO13C3CO2H = IGNORE ; -NORPINIC = IGNORE ; -C5DIALO = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong. - } -#INLINE F90_RCONST - !USE constants - !end of USE statements - ! - ! start of executable statements - RO2 = & - C(ind_APINAO2) + C(ind_APINBO2) + C(ind_APINCO2) + & - C(ind_BIACETO2) + C(ind_BZBIPERO2) + C(ind_BZEMUCCO3) + & - C(ind_BZEMUCO2) + C(ind_BZFUO2) + C(ind_C106O2) + & - C(ind_C107O2) + C(ind_C108O2) + C(ind_C109O2) + & - C(ind_C312COCO3) + C(ind_C3DIALO2) + C(ind_C44O2) + & - C(ind_C4CO2DBCO3) + C(ind_C511O2) + C(ind_C514O2) + & - C(ind_C516O2) + C(ind_C5CO2OHCO3) + C(ind_C5DIALO2) + & - C(ind_C614O2) + C(ind_C621O2) + C(ind_C6H5O2) + & - C(ind_C716O2) + C(ind_C717O2) + C(ind_C719O2) + & - C(ind_C720O2) + C(ind_C721CO3) + C(ind_C721O2) + & - C(ind_C722O2) + C(ind_C810O2) + C(ind_C811CO3) + & - C(ind_C811O2) + C(ind_C812O2) + C(ind_C813O2) + & - C(ind_C85CO3) + C(ind_C85O2) + C(ind_C86O2) + & - C(ind_C89CO3) + C(ind_C89O2) + C(ind_C920CO3) + & - C(ind_C920O2) + C(ind_C921O2) + C(ind_C922O2) + & - C(ind_C96CO3) + C(ind_C96O2) + C(ind_C97O2) + & - C(ind_C98O2) + C(ind_CATEC1O2) + C(ind_CH3CO3) + & - C(ind_CH3COCH2O2) + C(ind_CH3O2) + C(ind_CHOC3COCO3) + & - C(ind_CHOC3COO2) + C(ind_CHOCOCH2O2) + C(ind_CO235C6CO3) + & - C(ind_CO235C6O2) + C(ind_CO23C4CO3) + C(ind_CO2H3CO3) + & - C(ind_DNPHENO2) + C(ind_EPXDLCO3) + C(ind_H1C23C4CO3) + & - C(ind_H1C23C4O2) + C(ind_H3C25C6CO3) + C(ind_H3C25C6O2) + & - C(ind_H3C2C4CO3) + C(ind_HCOCH2CO3) + C(ind_HCOCH2O2) + & - C(ind_HCOCO3) + C(ind_HCOCOHCO3) + C(ind_HMVKAO2) + & - C(ind_HOCH2CO3) + C(ind_MALANHYO2) + C(ind_MALDIALCO3) + & - C(ind_MALDIALO2) + C(ind_NAPINAO2) + C(ind_NAPINBO2) + & - C(ind_NBZFUO2) + C(ind_NBZQO2) + C(ind_NC101O2) + & - C(ind_NC102O2) + C(ind_NC61CO3) + C(ind_NC71O2) + & - C(ind_NC72O2) + C(ind_NCATECO2) + C(ind_NDNPHENO2) + & - C(ind_NNCATECO2) + C(ind_NPHEN1O2) + C(ind_NPHENO2) + & - C(ind_PBZQO2) + C(ind_PHENO2) + C(ind_PINALO2) - -KRO2NO = 2.7D-12*EXP(360/TEMP) ; -KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ; -KAPHO2 = 5.2D-13*EXP(980/TEMP) ; -KAPNO = 7.5D-12*EXP(290/TEMP) ; -KRO2NO3 = 2.3D-12 ; -KNO3AL = 1.44D-12*EXP(-1862/TEMP) ; -KDEC = 1.00D+06 ; -KROPRIM = 2.50D-14*EXP(-300/TEMP) ; -KROSEC = 2.50D-14*EXP(-300/TEMP) ; -KCH3O2 = 1.03D-13*EXP(365/TEMP) ; -K298CH3O2 = 3.5D-13 ; -K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ; -KD0 = 1.10D-05*M*EXP(-10100/TEMP) ; -KDI = 1.90D17*EXP(-14100/TEMP) ; -KRD = KD0/KDI ; -FCD = 0.30 ; -NCD = 0.75-1.27*(LOG10(FCD)) ; -FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) ; -KBPAN = (KD0*KDI)*FD/(KD0+KDI) ; -KC0 = 3.28D-28*M*(TEMP/300)**-6.87 ; -KCI = 1.125D-11*(TEMP/300)**-1.105 ; -KRC = KC0/KCI ; -FCC = 0.30 ; -NC = 0.75-1.27*(LOG10(FCC)) ; -FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) ; -KFPAN = (KC0*KCI)*FC/(KC0+KCI) ; -K10 = 1.0D-31*M*(TEMP/300)**-1.6 ; -K1I = 5.0D-11*(TEMP/300)**-0.3 ; -KR1 = K10/K1I ; -FC1 = 0.85 ; -NC1 = 0.75-1.27*(LOG10(FC1)) ; -F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) ; -KMT01 = (K10*K1I)*F1/(K10+K1I) ; -K20 = 1.3D-31*M*(TEMP/300)**-1.5 ; -K2I = 2.3D-11*(TEMP/300)**0.24 ; -KR2 = K20/K2I ; -FC2 = 0.6 ; -NC2 = 0.75-1.27*(LOG10(FC2)) ; -F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) ; -KMT02 = (K20*K2I)*F2/(K20+K2I) ; -K30 = 3.6D-30*M*(TEMP/300)**-4.1 ; -K3I = 1.9D-12*(TEMP/300)**0.2 ; -KR3 = K30/K3I ; -FC3 = 0.35 ; -NC3 = 0.75-1.27*(LOG10(FC3)) ; -F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) ; -KMT03 = (K30*K3I)*F3/(K30+K3I) ; -K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) ; -K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) ; -KR4 = K40/K4I ; -FC4 = 0.35 ; -NC4 = 0.75-1.27*(LOG10(FC4)) ; -F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) ; -KMT04 = (K40*K4I)*F4/(K40+K4I) ; -KMT05 = 1.44D-13*(1+(M/4.2D+19)) ; -KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ; -K70 = 7.4D-31*M*(TEMP/300)**-2.4 ; -K7I = 3.3D-11*(TEMP/300)**-0.3 ; -KR7 = K70/K7I ; -FC7 = 0.81 ; -NC7 = 0.75-1.27*(LOG10(FC7)) ; -F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) ; -KMT07 = (K70*K7I)*F7/(K70+K7I) ; -K80 = 3.2D-30*M*(TEMP/300)**-4.5 ; -K8I = 3.0D-11 ; -KR8 = K80/K8I ; -FC8 = 0.41 ; -NC8 = 0.75-1.27*(LOG10(FC8)) ; -F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) ; -KMT08 = (K80*K8I)*F8/(K80+K8I) ; -K90 = 1.4D-31*M*(TEMP/300)**-3.1 ; -K9I = 4.0D-12 ; -KR9 = K90/K9I ; -FC9 = 0.4 ; -NC9 = 0.75-1.27*(LOG10(FC9)) ; -F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) ; -KMT09 = (K90*K9I)*F9/(K90+K9I) ; -K100 = 4.10D-05*M*EXP(-10650/TEMP) ; -K10I = 6.0D+15*EXP(-11170/TEMP) ; -KR10 = K100/K10I ; -FC10 = 0.4 ; -NC10 = 0.75-1.27*(LOG10(FC10)) ; -F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) ; -KMT10 = (K100*K10I)*F10/(K100+K10I) ; -K1 = 2.40D-14*EXP(460/TEMP) ; -K3 = 6.50D-34*EXP(1335/TEMP) ; -K4 = 2.70D-17*EXP(2199/TEMP) ; -K2 = (K3*M)/(1+(K3*M/K4)) ; -KMT11 = K1 + K2 ; -K120 = 2.5D-31*M*(TEMP/300)**-2.6 ; -K12I = 2.0D-12 ; -KR12 = K120/K12I ; -FC12 = 0.53 ; -NC12 = 0.75-1.27*(LOG10(FC12)) ; -F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) ; -KMT12 = (K120*K12I*F12)/(K120+K12I) ; -K130 = 2.5D-30*M*(TEMP/300)**-5.5 ; -K13I = 1.8D-11 ; -KR13 = K130/K13I ; -FC13 = 0.36 ; -NC13 = 0.75-1.27*(LOG10(FC13)) ; -F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) ; -KMT13 = (K130*K13I)*F13/(K130+K13I) ; -K140 = 9.0D-5*EXP(-9690/TEMP)*M ; -K14I = 1.1D+16*EXP(-10560/TEMP) ; -KR14 = K140/K14I ; -FC14 = 0.36 ; -NC14 = 0.75-1.27*(LOG10(FC14)) ; -F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) ; -KMT14 = (K140*K14I)*F14/(K140+K14I) ; -K150 = 8.6D-29*M*(TEMP/300)**-3.1 ; -K15I = 9.0D-12*(TEMP/300)**-0.85 ; -KR15 = K150/K15I ; -FC15 = 0.48 ; -NC15 = 0.75-1.27*(LOG10(FC15)) ; -F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) ; -KMT15 = (K150*K15I)*F15/(K150+K15I) ; -K160 = 8D-27*M*(TEMP/300)**-3.5 ; -K16I = 3.0D-11*(TEMP/300)**-1 ; -KR16 = K160/K16I ; -FC16 = 0.5 ; -NC16 = 0.75-1.27*(LOG10(FC16)) ; -F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) ; -KMT16 = (K160*K16I)*F16/(K160+K16I) ; -K170 = 5.0D-30*M*(TEMP/300)**-1.5 ; -K17I = 1.0D-12 ; -KR17 = K170/K17I ; -FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) ; -NC17 = 0.75-1.27*(LOG10(FC17)) ; -F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) ; -KMT17 = (K170*K17I*F17)/(K170+K17I) ; -KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) ; -KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M ; -KPPNI = 8.3D+16*EXP(-13940/TEMP) ; -KRPPN = KPPN0/KPPNI ; -FCPPN = 0.36 ; -NCPPN = 0.75-1.27*(LOG10(FCPPN)) ; -FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) ; -KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) ; -KRO2 = 1.26D-12*RO2 ; -KNO3 = KRO2NO3*NO3 ; - -CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) - #ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS - -# MCM (benzene, methane, alpha-pinene) starts -{1.} O = O3 : 5.6D-34*N2*(TEMP/300)**-2.6*O2+6.0D-34*O2*(TEMP/300)**-2.6*O2 ; -{2.} O + O3 = : 8.0D-12*EXP(-2060/TEMP) ; -{3.} O + NO = NO2 : KMT01 ; -{4.} O + NO2 = NO : 5.5D-12*EXP(188/TEMP) ; -{5.} O + NO2 = NO3 : KMT02 ; -{6.} O1D = O : 3.2D-11*EXP(67/TEMP)*O2+2.0D-11*EXP(130/TEMP)*N2 ; -{7.} NO + O3 = NO2 : 1.4D-12*EXP(-1310/TEMP) ; -{8.} NO2 + O3 = NO3 : 1.4D-13*EXP(-2470/TEMP) ; -{9.} NO + NO = NO2 + NO2 : 3.3D-39*EXP(530/TEMP)*O2 ; -{10.} NO + NO3 = NO2 + NO2 : 1.8D-11*EXP(110/TEMP) ; -{11.} NO2 + NO3 = NO + NO2 : 4.50D-14*EXP(-1260/TEMP) ; -{12.} NO2 + NO3 = N2O5 : KMT03 ; -{13.} O1D = OH + OH : 2.14D-10*H2O ; -{14.} OH + O3 = HO2 : 1.70D-12*EXP(-940/TEMP) ; -{15.} OH + H2 = HO2 : 7.7D-12*EXP(-2100/TEMP) ; -{16.} OH + CO = HO2 : KMT05 ; -{17.} OH + H2O2 = HO2 : 2.9D-12*EXP(-160/TEMP) ; -{18.} HO2 + O3 = OH : 2.03D-16*(TEMP/300)**4.57*EXP(693/TEMP) ; -{19.} OH + HO2 = : 4.8D-11*EXP(250/TEMP) ; -{20.} HO2 + HO2 = H2O2 : 2.20D-13*KMT06*EXP(600/TEMP)+1.90D-33*M*KMT06*EXP(980/TEMP) ; -{21.} OH + NO = HONO : KMT07 ; -{22.} OH + NO2 = HNO3 : KMT08 ; -{23.} OH + NO3 = HO2 + NO2 : 2.0D-11 ; -{24.} HO2 + NO = OH + NO2 : 3.45D-12*EXP(270/TEMP) ; -{25.} HO2 + NO2 = HO2NO2 : KMT09 ; -{26.} OH + HO2NO2 = NO2 : 3.2D-13*EXP(690/TEMP)*1.0 ; -{27.} HO2 + NO3 = OH + NO2 : 4.0D-12 ; -{28.} OH + HONO = NO2 : 2.5D-12*EXP(260/TEMP) ; -{29.} OH + HNO3 = NO3 : KMT11 ; -{30.} O + SO2 = SO3 : 4.0D-32*EXP(-1000/TEMP)*M ; -{31.} OH + SO2 = HSO3 : KMT12 ; -{32.} HSO3 = HO2 + SO3 : 1.3D-12*EXP(-330/TEMP)*O2 ; -{33.} HNO3 = NA : 6.00D-06 ; -{34.} N2O5 = NA + NA : 4.00D-04 ; -{35.} SO3 = SA : 1.20D-15*H2O ; -{36.} O3 = O1D : J(1) ; -{37.} O3 = O : J(2) ; -{38.} H2O2 = OH + OH : J(3) ; -{39.} NO2 = NO + O : J(4) ; -{40.} NO3 = NO : J(5) ; -{41.} NO3 = NO2 + O : J(6) ; -{42.} HONO = OH + NO : J(7) ; -{43.} HNO3 = OH + NO2 : J(8) ; -{44.} N2O5 = NO2 + NO3 : KMT04 ; -{45.} HO2NO2 = HO2 + NO2 : KMT10 ; -{46.} APINENE + NO3 = NAPINAO2 : 1.2D-12*EXP(490/TEMP)*0.65 ; -{47.} APINENE + NO3 = NAPINBO2 : 1.2D-12*EXP(490/TEMP)*0.35 ; -# note that APINOOA reactions are contained below in PRAM, -# with adjustments made to branching ratios to accommodate -# the PRAM reaction -{48.} APINENE + O3 = APINOOA : 8.05D-16*EXP(-640/TEMP)*0.6 ; -{49.} APINENE + O3 = APINOOB : 8.05D-16*EXP(-640/TEMP)*0.4 ; -# note that branching ratios are adjusted to allow for the -# APINENE reaction(s) in PRAM -{50.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.558 ; -{51.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.344 ; -{52.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.073 ; -{53.} CL + CH4 = CH3O2 : 6.6D-12*EXP(-1240/TEMP) ; -{54.} OH + CH4 = CH3O2 : 1.85D-12*EXP(-1690/TEMP) ; -{55.} BENZENE + OH = BZBIPERO2 : 2.3D-12*EXP(-190/TEMP)*0.352 ; -{56.} BENZENE + OH = BZEPOXMUC + HO2 : 2.3D-12*EXP(-190/TEMP)*0.118 ; -{57.} BENZENE + OH = PHENOL + HO2 : 2.3D-12*EXP(-190/TEMP)*0.53 ; -{58.} NAPINAO2 + HO2 = NAPINAOOH : KRO2HO2*0.914 ; -{59.} NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; -{60.} NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; -{61.} NAPINAO2 = APINBNO3 : 6.70D-15*0.1*RO2 ; -{62.} NAPINAO2 = NAPINAO : 6.70D-15*0.9*RO2 ; -{63.} NAPINBO2 + HO2 = NAPINBOOH : KRO2HO2*0.914 ; -{64.} NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; -{65.} NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; -{66.} NAPINBO2 = APINANO3 : 2.50D-13*0.1*RO2 ; -{67.} NAPINBO2 = NAPINBO : 2.50D-13*0.8*RO2 ; -{68.} NAPINBO2 = NC101CO : 2.50D-13*0.1*RO2 ; -{71.} APINOOB = APINBOO : KDEC*0.50 ; -{72.} APINOOB = C96O2 + OH + CO : KDEC*0.50 ; -{73.} APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; -{74.} APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; -{75.} APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; -{76.} APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; -{77.} APINAO2 = APINAO : 9.20D-14*RO2*0.7 ; -{78.} APINAO2 = APINBOH : 9.20D-14*RO2*0.3 ; -{79.} APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; -{80.} APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; -{81.} APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; -{82.} APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; -{83.} APINBO2 = APINBCO : 8.80D-13*RO2*0.2 ; -{84.} APINBO2 = APINBO : 8.80D-13*RO2*0.6 ; -{85.} APINBO2 = APINBOH : 8.80D-13*RO2*0.2 ; -{86.} APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; -{87.} APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; -{88.} APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; -{89.} APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; -{90.} APINCO2 = APINCO : 6.70D-15*RO2*0.7 ; -{91.} APINCO2 = APINCOH : 6.70D-15*RO2*0.3 ; -{92.} CH3O2 + HO2 = CH3OOH : 3.8D-13*EXP(780/TEMP)*(1-1/(1+498*EXP(-1160/TEMP))) ; -{93.} CH3O2 + HO2 = HCHO : 3.8D-13*EXP(780/TEMP)*(1/(1+498*EXP(-1160/TEMP))) ; -{94.} CH3O2 + NO = CH3NO3 : 2.3D-12*EXP(360/TEMP)*0.001 ; -{95.} CH3O2 + NO = CH3O + NO2 : 2.3D-12*EXP(360/TEMP)*0.999 ; -{96.} CH3O2 + NO2 = CH3O2NO2 : KMT13 ; -{97.} CH3O2 + NO3 = CH3O + NO2 : 1.2D-12 ; -{98.} CH3O2 = CH3O : 2*KCH3O2*RO2*7.18*EXP(-885/TEMP) ; -{99.} CH3O2 = CH3OH : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; -{100.} CH3O2 = HCHO : 2*KCH3O2*RO2*0.5*(1-7.18*EXP(-885/TEMP)) ; -{101.} BZBIPERO2 + HO2 = BZBIPEROOH : KRO2HO2*0.770 ; -{102.} BZBIPERO2 + NO = BZBIPERNO3 : KRO2NO*0.082 ; -{103.} BZBIPERO2 + NO = NO2 + BZBIPERO : KRO2NO*0.918 ; -{104.} BZBIPERO2 + NO3 = NO2 + BZBIPERO : KRO2NO3 ; -{105.} BZBIPERO2 = BZBIPER2OH : 8.80D-13*RO2*0.2 ; -{106.} BZBIPERO2 = BZBIPERO : 8.80D-13*RO2*0.6 ; -{107.} BZBIPERO2 = BZOBIPEROH : 8.80D-13*RO2*0.2 ; -{108.} BZEPOXMUC + NO3 = BZEMUCCO3 + HNO3 : 2*KNO3AL*2.75 ; -{109.} BZEPOXMUC + O3 = EPXC4DIAL + GLYOOA : 2.00D-18 ; -{110.} BZEPOXMUC + OH = BZEMUCCO3 : 6.08D-11*0.31 ; -{111.} BZEPOXMUC + OH = BZEMUCO2 : 6.08D-11*0.69 ; -{112.} BZEPOXMUC = C5DIALO2 + HO2 + CO : J(4)*0.1*0.5 ; -{113.} BZEPOXMUC = MALDIAL + HO2 + CO + HO2 + CO : J(4)*0.1*0.5 ; -{114.} PHENOL + NO3 = C6H5O + HNO3 : 3.8D-12*0.742 ; -{115.} PHENOL + NO3 = NPHENO2 : 3.8D-12*0.258 ; -{116.} PHENOL + OH = C6H5O : 4.7D-13*EXP(1220/TEMP)*0.06 ; -{117.} PHENOL + OH = CATECHOL + HO2 : 4.7D-13*EXP(1220/TEMP)*0.8 ; -{118.} PHENOL + OH = PHENO2 : 4.7D-13*EXP(1220/TEMP)*0.14 ; -{119.} NAPINAOOH + OH = NAPINAO2 : 6.87D-12 ; -{120.} NAPINAOOH = NAPINAO + OH : J(41) ; -{121.} NAPINAO = PINAL + NO2 : KDEC ; -{122.} APINBNO3 + OH = APINBCO + NO2 : 3.64D-12 ; -{123.} NAPINBOOH + OH = NAPINBO2 : 1.90D-12*EXP(190/TEMP) ; -{124.} NAPINBOOH + OH = NC101CO + OH : 1.23D-11 ; -{125.} NAPINBOOH = NAPINBO + OH : J(41) ; -{126.} NAPINBO = NC101CO + HO2 : KROSEC*O2 ; -{127.} NAPINBO = PINAL + NO2 : 4.00D+05 ; -{128.} APINANO3 + OH = PINAL + NO2 : 5.50D-12 ; -{129.} NC101CO + OH = NC101O2 : 5.55D-12 ; -{130.} NC101CO = C96CO3 + NO2 : J(55) ; -{131.} C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; -{132.} C107O2 + NO = C107O + NO2 : KRO2NO ; -{133.} C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; -{134.} C107O2 = C107O : 9.20D-14*0.7*RO2 ; -{135.} C107O2 = C107OH : 9.20D-14*0.3*RO2 ; -{136.} C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; -{137.} C109O2 + NO = C109O + NO2 : KRO2NO ; -{138.} C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; -{139.} C109O2 = C109CO : 2.00D-12*RO2*0.05 ; -{140.} C109O2 = C109O : 2.00D-12*RO2*0.90 ; -{141.} C109O2 = C109OH : 2.00D-12*RO2*0.05 ; -{142.} APINBOO + CO = PINAL : 1.20D-15 ; -{143.} APINBOO + NO = PINAL + NO2 : 1.00D-14 ; -{144.} APINBOO + NO2 = PINAL + NO3 : 1.00D-15 ; -{145.} APINBOO + SO2 = PINAL + SO3 : 7.00D-14 ; -{146.} APINBOO = PINAL + H2O2 : 1.40D-17*H2O ; -{147.} APINBOO = PINONIC : 2.00D-18*H2O ; -{148.} C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; -{149.} C96O2 + NO = C96NO3 : KRO2NO*0.157 ; -{150.} C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; -{151.} C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; -{152.} C96O2 = C96O : 1.30D-12*0.6*RO2 ; -{153.} C96O2 = C96OH : 1.30D-12*0.2*RO2 ; -{154.} C96O2 = NORPINAL : 1.30D-12*0.2*RO2 ; -{155.} APINAOOH + OH = APINAO2 : 1.83D-11 ; -{156.} APINAOOH = APINAO + OH : J(41) ; -{157.} APINAO = PINAL + HO2 : KDEC ; -{158.} APINBOH + OH = APINBCO + HO2 : 1.49D-11 ; -{159.} APINBOOH + OH = APINBCO + OH : 3.28D-11 ; -{160.} APINBOOH = APINBO + OH : J(41) ; -{161.} APINBO = PINAL + HO2 : KDEC ; -{162.} APINBCO + OH = C96CO3 : 8.18D-12 ; -{163.} APINCOOH + OH = APINCO2 : 1.03D-10 ; -{164.} APINCOOH = APINCO + OH : J(41) ; -{165.} APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87D-11 ; -{166.} APINCNO3 = APINCO + NO2 : J(55) ; -{167.} APINCO = CH3COCH3 + C720O2 : KDEC ; -{168.} APINCOH + OH = APINCO : 9.91D-11 ; -{169.} CH3OOH = CH3O + OH : J(41) ; -{170.} OH + CH3OOH = CH3O2 : 5.3D-12*EXP(190/TEMP)*0.6 ; -{171.} OH + CH3OOH = HCHO + OH : 5.3D-12*EXP(190/TEMP)*0.4 ; -{172.} HCHO = CO + HO2 + HO2 : J(11) ; -{173.} HCHO = H2 + CO : J(12) ; -{174.} NO3 + HCHO = HNO3 + CO + HO2 : 5.5D-16 ; -{175.} OH + HCHO = HO2 + CO : 5.4D-12*EXP(135/TEMP) ; -{176.} CH3NO3 = CH3O + NO2 : J(51) ; -{177.} OH + CH3NO3 = HCHO + NO2 : 4.0D-13*EXP(-845/TEMP) ; -{178.} CH3O = HCHO + HO2 : 7.2D-14*EXP(-1080/TEMP)*O2 ; -{179.} CH3O2NO2 = CH3O2 + NO2 : KMT14 ; -{180.} CH3OH + OH = HO2 + HCHO : 2.85D-12*EXP(-345/TEMP) ; -{181.} BZBIPEROOH + OH = BZOBIPEROH + OH : 9.77D-11 ; -{182.} BZBIPEROOH = BZBIPERO + OH : J(41) ; -{183.} BZBIPERNO3 + OH = BZOBIPEROH + NO2 : 7.30D-11 ; -{184.} BZBIPERNO3 = BZBIPERO + NO2 : J(54) ; -{185.} BZBIPERO = GLYOX + BZFUONE + HO2 : KDEC*0.50 ; -{186.} BZBIPERO = GLYOX + MALDIAL + HO2 : KDEC*0.50 ; -{187.} BZBIPER2OH + OH = BZOBIPEROH + HO2 : 1.21D-10 ; -{188.} BZOBIPEROH + OH = MALDIALCO3 + GLYOX : 8.16D-11 ; -{189.} BZOBIPEROH = MALDIALCO3 + GLYOX + HO2 : J(22) ; -{190.} BZEMUCCO3 + HO2 = BZEMUCCO2H + O3 : KAPHO2*0.15 ; -{191.} BZEMUCCO3 + HO2 = BZEMUCCO3H : KAPHO2*0.41 ; -{192.} BZEMUCCO3 + HO2 = C5DIALO2 + OH : KAPHO2*0.44 ; -{193.} BZEMUCCO3 + NO = C5DIALO2 + NO2 : KAPNO ; -{194.} BZEMUCCO3 + NO2 = BZEMUCPAN : KFPAN ; -{195.} BZEMUCCO3 + NO3 = C5DIALO2 + NO2 : KRO2NO3*1.74 ; -{196.} BZEMUCCO3 = BZEMUCCO2H : 1.00D-11*RO2*0.3 ; -{197.} BZEMUCCO3 = C5DIALO2 : 1.00D-11*RO2*0.7 ; -{198.} EPXC4DIAL + NO3 = EPXDLCO3 + HNO3 : 2*KNO3AL*4.0 ; -{199.} EPXC4DIAL + OH = EPXDLCO3 : 4.32D-11 ; -{200.} EPXC4DIAL = C3DIALO2 + CO + HO2 : J(17)*2 ; -{201.} GLYOOA = GLYOO : KDEC*0.18 ; -{202.} GLYOOA = HCHO : KDEC*0.125 ; -{203.} GLYOOA = HO2 + HO2 + CO : KDEC*0.125 ; -{204.} GLYOOA = OH + HO2 + CO + CO : KDEC*0.57 ; -{205.} BZEMUCO2 + HO2 = BZEMUCOOH : KRO2HO2*0.77 ; -{206.} BZEMUCO2 + NO = BZEMUCNO3 : KRO2NO*0.105 ; -{207.} BZEMUCO2 + NO = BZEMUCO + NO2 : KRO2NO*0.895 ; -{208.} BZEMUCO2 + NO3 = BZEMUCO + NO2 : KRO2NO3 ; -{209.} BZEMUCO2 = BZEMUCCO : 8.80D-13*0.2*RO2 ; -{210.} BZEMUCO2 = BZEMUCO : 8.80D-13*0.6*RO2 ; -{211.} BZEMUCO2 = BZEMUCOH : 8.80D-13*0.2*RO2 ; -{212.} C5DIALO2 + HO2 = C5DIALOOH : KRO2HO2*0.706 ; -{213.} C5DIALO2 + NO = C5DIALO + NO2 : KRO2NO ; -{214.} C5DIALO2 + NO3 = C5DIALO + NO2 : KRO2NO3 ; -{215.} C5DIALO2 = C5DIALCO : 8.80D-13*RO2*0.2 ; -{216.} C5DIALO2 = C5DIALO : 8.80D-13*RO2*0.6 ; -{217.} C5DIALO2 = C5DIALOH : 8.80D-13*RO2*0.2 ; -{218.} MALDIAL + NO3 = MALDIALCO3 + HNO3 : 2*KNO3AL*2.0 ; -{219.} MALDIAL + O3 = GLYOX + GLYOOA : 2.00D-18 ; -{220.} MALDIAL + OH = MALDIALCO3 : 5.20D-11*0.83 ; -{221.} MALDIAL + OH = MALDIALO2 : 5.20D-11*0.17 ; -{222.} MALDIAL = BZFUONE : J(4)*0.14*0.4 ; -{223.} MALDIAL = MALDIALCO3 + HO2 : J(4)*0.14*0.6 ; -{224.} C6H5O + NO2 = HOC6H4NO2 : 2.08D-12 ; -{225.} C6H5O + O3 = C6H5O2 : 2.86D-13 ; -{226.} NPHENO2 + HO2 = NPHENOOH : KRO2HO2*0.770 ; -{227.} NPHENO2 + NO = NPHENO + NO2 : KRO2NO ; -{228.} NPHENO2 + NO3 = NPHENO + NO2 : KRO2NO3 ; -{229.} NPHENO2 = NPHENO : 8.00D-13*RO2*0.7 ; -{230.} NPHENO2 = NPHENOH : 8.00D-13*RO2*0.3 ; -{231.} CATECHOL + NO3 = CATEC1O + HNO3 : 9.9D-11 ; -{232.} CATECHOL + O3 = CATECOOA : 9.2D-18 ; -{233.} CATECHOL + OH = CATEC1O : 1.0D-10 ; -{234.} PHENO2 + HO2 = PHENOOH : KRO2HO2*0.770 ; -{235.} PHENO2 + NO = PHENO + NO2 : KRO2NO ; -{236.} PHENO2 + NO3 = PHENO + NO2 : KRO2NO3 ; -{237.} PHENO2 = PHENO : 8.00D-13*RO2*0.7 ; -{238.} PHENO2 = PHENOH : 8.00D-13*RO2*0.3 ; -{239.} PINAL + NO3 = C96CO3 + HNO3 : 2.0D-14 ; -{240.} PINAL + OH = C96CO3 : 5.2D-12*EXP(600/TEMP)*0.772 ; -{241.} PINAL + OH = PINALO2 : 5.2D-12*EXP(600/TEMP)*0.228 ; -{242.} PINAL = C96O2 + CO + HO2 : J(15) ; -{243.} NC101O2 + HO2 = NC101OOH : KRO2HO2*0.914 ; -{244.} NC101O2 + NO = NC101O + NO2 : KRO2NO ; -{245.} NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; -{246.} NC101O2 = NC101O : 6.70D-15*RO2 ; -{247.} C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; -{248.} C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; -{249.} C96CO3 + HO2 = PINONIC + O3 : KAPHO2*0.15 ; -{250.} C96CO3 + NO = C96O2 + NO2 : KAPNO ; -{251.} C96CO3 + NO2 = C10PAN2 : KFPAN ; -{252.} C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; -{253.} C96CO3 = C96O2 : 1.00D-11*0.7*RO2 ; -{254.} C96CO3 = PINONIC : 1.00D-11*0.3*RO2 ; -{255.} C107OOH + OH = C107O2 : 3.01D-11 ; -{256.} C107OOH = C107O + OH : J(41)+J(15) ; -{257.} C107O = C108O2 : KDEC ; -{258.} C107OH + OH = C107O : 2.66D-11 ; -{259.} C107OH = C107O + HO2 : J(15) ; -{260.} C109OOH + OH = C109CO + OH : 5.47D-11 ; -{261.} C109OOH = C109O + OH : J(41)+J(15) ; -{262.} C109OOH = C89CO3 + HCHO + OH : J(22) ; -{263.} C109O = C89CO3 + HCHO : KDEC*0.80 ; -{264.} C109O = C920CO3 : KDEC*0.20 ; -{265.} C109CO + OH = C89CO3 + CO : 5.47D-11 ; -{266.} C109CO = C89CO3 + CO + HO2 : J(34)+J(15) ; -{267.} C109OH + OH = C109CO + HO2 : 4.45D-11 ; -{268.} C109OH = C89CO3 + HCHO + HO2 : J(22) ; -{269.} C109OH = C920O2 + CO + HO2 : J(15) ; -{270.} PINONIC + OH = C96O2 : 6.65D-12 ; -{271.} PINONIC = C96O2 + HO2 : J(22) ; -{272.} C96OOH + OH = C96O2 : 1.90D-12*EXP(190/TEMP) ; -{273.} C96OOH + OH = NORPINAL + OH : 1.30D-11 ; -{274.} C96OOH = C96O + OH : J(41)+J(22) ; -{275.} C96NO3 + OH = NORPINAL + NO2 : 2.88D-12 ; -{276.} C96NO3 = C96O + NO2 : J(53)+J(22) ; -{277.} C96O = C97O2 : 4.20D+10*EXP(-3523/TEMP) ; -{278.} C96OH + OH = NORPINAL + HO2 : 7.67D-12 ; -{279.} C96OH = C96O + HO2 : J(22) ; -{280.} NORPINAL + NO3 = C85CO3 + HNO3 : KNO3AL*8.5 ; -{281.} NORPINAL + OH = C85CO3 : 2.64D-11 ; -{282.} NORPINAL = C85O2 + CO + HO2 : J(15) ; -{283.} CH3COCH3 + OH = CH3COCH2O2 : 8.8D-12*EXP(-1320/TEMP) + 1.7D-14*EXP(423/TEMP) ; -{284.} CH3COCH3 = CH3CO3 + CH3O2 : J(21) ; -{285.} HCC7CO + OH = C719O2 : 1.19D-10 ; -{286.} C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; -{287.} C720O2 + NO = C720NO3 : KRO2NO*0.278 ; -{288.} C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; -{289.} C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; -{290.} C720O2 = C720O : 2.50D-13*RO2*0.6 ; -{291.} C720O2 = C720OH : 2.50D-13*RO2*0.2 ; -{292.} C720O2 = HCC7CO : 2.50D-13*RO2*0.2 ; -{293.} GLYOX = CO + CO + H2 : J(31) ; -{294.} GLYOX = CO + CO + HO2 + HO2 : J(33) ; -{295.} GLYOX = HCHO + CO : J(32) ; -{296.} NO3 + GLYOX = HCOCO + HNO3 : KNO3AL ; -{297.} OH + GLYOX = HCOCO : 3.1D-12*EXP(340/TEMP) ; -{298.} BZFUONE + NO3 = NBZFUO2 : 3.00D-13 ; -{299.} BZFUONE + O3 = BZFUONOOA : 2.20D-19 ; -{300.} BZFUONE + OH = BZFUO2 : 4.45D-11 ; -{301.} MALDIALCO3 + HO2 = MALDALCO2H + O3 : KAPHO2*0.15 ; -{302.} MALDIALCO3 + HO2 = MALDALCO3H : KAPHO2*0.41 ; -{303.} MALDIALCO3 + HO2 = MALDIALCO2 + OH : KAPHO2*0.44 ; -{304.} MALDIALCO3 + NO = MALDIALCO2 + NO2 : KAPNO ; -{305.} MALDIALCO3 + NO2 = MALDIALPAN : KFPAN ; -{306.} MALDIALCO3 + NO3 = MALDIALCO2 + NO2 : KRO2NO3*1.74 ; -{307.} MALDIALCO3 = MALDALCO2H : 1.00D-11*0.30*RO2 ; -{308.} MALDIALCO3 = MALDIALCO2 : 1.00D-11*0.70*RO2 ; -{309.} BZEMUCCO2H + OH = C5DIALO2 : 4.06D-11 ; -{310.} BZEMUCCO2H = C5DIALO2 + HO2 : J(18)+J(19) ; -{311.} BZEMUCCO3H + OH = BZEMUCCO3 : 4.37D-11 ; -{312.} BZEMUCCO3H = C5DIALO2 + OH : J(41)+J(18)+J(19) ; -{313.} BZEMUCPAN + OH = MALDIAL + CO + NO2 : 4.05D-11 ; -{314.} BZEMUCPAN = BZEMUCCO3 + NO2 : KBPAN ; -{315.} EPXDLCO3 + HO2 = C3DIALO2 + OH : KAPHO2*0.44 ; -{316.} EPXDLCO3 + HO2 = EPXDLCO2H + O3 : KAPHO2*0.15 ; -{317.} EPXDLCO3 + HO2 = EPXDLCO3H : KAPHO2*0.41 ; -{318.} EPXDLCO3 + NO = C3DIALO2 + NO2 : KAPNO ; -{319.} EPXDLCO3 + NO2 = EPXDLPAN : KFPAN ; -{320.} EPXDLCO3 + NO3 = C3DIALO2 + NO2 : KRO2NO3*1.74 ; -{321.} EPXDLCO3 = C3DIALO2 : 1.00D-11*RO2*0.7 ; -{322.} EPXDLCO3 = EPXDLCO2H : 1.00D-11*RO2*0.3 ; -{323.} C3DIALO2 + HO2 = C3DIALOOH : KRO2HO2*0.520 ; -{324.} C3DIALO2 + NO = C3DIALO + NO2 : KRO2NO ; -{325.} C3DIALO2 + NO3 = C3DIALO + NO2 : KRO2NO3 ; -{326.} C3DIALO2 = C32OH13CO : 8.80D-13*RO2*0.2 ; -{327.} C3DIALO2 = C33CO : 8.80D-13*RO2*0.2 ; -{328.} C3DIALO2 = C3DIALO : 8.80D-13*RO2*0.6 ; -{329.} GLYOO + CO = GLYOX : 1.2D-15 ; -{330.} GLYOO + NO = GLYOX + NO2 : 1.0D-14 ; -{331.} GLYOO + NO2 = GLYOX + NO3 : 1.0D-15 ; -{332.} GLYOO + SO2 = GLYOX + SO3 : 7.0D-14 ; -{333.} GLYOO = GLYOX + H2O2 : 6.0D-18*H2O ; -{334.} GLYOO = HCOCO2H : 1.0D-17*H2O ; -{335.} BZEMUCOOH + OH = BZEMUCCO + OH : 1.31D-10 ; -{336.} BZEMUCOOH = BZEMUCO + OH : J(41)+J(15)*2 ; -{337.} BZEMUCNO3 + OH = BZEMUCCO + NO2 : 4.38D-11 ; -{338.} BZEMUCNO3 = EPXC4DIAL + NO2 + GLYOX + HO2 : J(17) ; -{339.} BZEMUCO = C3DIALO2 + C32OH13CO : KDEC*0.5 ; -{340.} BZEMUCO = EPXC4DIAL + GLYOX + HO2 : KDEC*0.5 ; -{341.} BZEMUCCO + OH = EPXDLCO3 + GLYOX : 9.20D-11 ; -{342.} BZEMUCCO = HCOCOHCO3 + C3DIALO2 : J(15)*2+J(22) ; -{343.} BZEMUCOH + OH = BZEMUCCO + HO2 : 8.23D-11 ; -{344.} BZEMUCOH = BZEMUCO + HO2 : J(15)*2 ; -{345.} C5DIALOOH + OH = C5DIALCO + OH : 7.52D-11 ; -{346.} C5DIALOOH = C5DIALO + OH : J(41) ; -{347.} C5DIALOOH = MALDIAL + CO + HO2 + OH : J(18)+J(19) ; -{348.} C5DIALO = MALDIAL + CO + HO2 : KDEC ; -{349.} C5DIALCO + OH = MALDIALCO3 + CO : 4.90D-11 ; -{350.} C5DIALCO = MALDIALCO3 + CO + HO2 : J(34)+J(18)+J(19) ; -{351.} C5DIALOH + OH = C5DIALCO + HO2 : 7.75D-11 ; -{352.} C5DIALOH = MALDIAL + CO + HO2 + HO2 : J(18)+J(19) ; -{353.} MALDIALO2 + HO2 = MALDIALOOH : KRO2HO2*0.625 ; -{354.} MALDIALO2 + NO = MALDIALO + NO2 : KRO2NO ; -{355.} MALDIALO2 + NO3 = MALDIALO + NO2 : KRO2NO3 ; -{356.} MALDIALO2 = HOCOC4DIAL : 8.80D-13*0.20*RO2 ; -{357.} MALDIALO2 = HOHOC4DIAL : 8.80D-13*0.20*RO2 ; -{358.} MALDIALO2 = MALDIALO : 8.80D-13*0.60*RO2 ; -{359.} HOC6H4NO2 + NO3 = NPHEN1O + HNO3 : 9.00D-14 ; -{360.} HOC6H4NO2 + OH = NPHEN1O : 9.00D-13 ; -{361.} C6H5O2 + HO2 = C6H5OOH : KRO2HO2*0.770 ; -{362.} C6H5O2 + NO = C6H5O + NO2 : KRO2NO ; -{363.} C6H5O2 + NO3 = C6H5O + NO2 : KRO2NO3 ; -{364.} C6H5O2 = C6H5O : 2.50D-13*RO2 ; -{365.} NPHENOOH + OH = NPHENO2 : 1.07D-10 ; -{366.} NPHENOOH = MALDALCO2H + GLYOX + OH + NO2 : J(54) ; -{367.} NPHENOOH = NPHENO + OH : J(41) ; -{368.} NPHENO = MALDALCO2H + GLYOX + NO2 : KDEC ; -{369.} NPHENOH + OH = NPHENO : 1.04D-10 ; -{370.} NPHENOH = MALDALCO2H + GLYOX + HO2 + NO2 : J(54) ; -{371.} CATEC1O + NO2 = NCATECHOL : 2.08D-12 ; -{372.} CATEC1O + O3 = CATEC1O2 : 2.86D-13 ; -{373.} CATECOOA = MALDALCO2H + HCOCO2H + HO2 + OH : KDEC ; -{374.} PHENOOH + OH = PHENO2 : 1.16D-10 ; -{375.} PHENOOH = PHENO + OH : J(41) ; -{376.} PHENO = MALDALCO2H + GLYOX + HO2 : KDEC*0.71 ; -{377.} PHENO = PBZQONE + HO2 : KDEC*0.29 ; -{378.} PHENOH + OH = PHENO : 1.13D-10 ; -{379.} PINALO2 + HO2 = PINALOOH : KRO2HO2*0.914 ; -{380.} PINALO2 + NO = PINALNO3 : KRO2NO*0.050 ; -{381.} PINALO2 + NO = PINALO + NO2 : KRO2NO*0.950 ; -{382.} PINALO2 + NO3 = PINALO + NO2 : KRO2NO3 ; -{383.} PINALO2 = PINALO : 6.70D-15*0.7*RO2 ; -{384.} PINALO2 = PINALOH : 6.70D-15*0.3*RO2 ; -{385.} NC101OOH + OH = NC101O2 : 5.94D-12 ; -{386.} NC101OOH = NC101O + OH : J(41) ; -{387.} NC101O = NC102O2 : KDEC ; -{388.} PERPINONIC + OH = C96CO3 : 9.73D-12 ; -{389.} PERPINONIC = C96O2 + OH : J(41)+J(22) ; -{390.} C10PAN2 + OH = NORPINAL + CO + NO2 : 3.66D-12 ; -{391.} C10PAN2 = C96CO3 + NO2 : KBPAN ; -{392.} C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; -{393.} C108O2 + NO = C108NO3 : KRO2NO*0.125 ; -{394.} C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; -{395.} C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; -{396.} C108O2 = C108O : 6.70D-15*0.7*RO2 ; -{397.} C108O2 = C108OH : 6.70D-15*0.3*RO2 ; -{398.} C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; -{399.} C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; -{400.} C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; -{401.} C89CO3 + NO = C89CO2 + NO2 : KAPNO ; -{402.} C89CO3 + NO2 = C89PAN : KFPAN ; -{403.} C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; -{404.} C89CO3 = C89CO2 : 1.00D-11*RO2*0.7 ; -{405.} C89CO3 = C89CO2H : 1.00D-11*RO2*0.3 ; -{406.} C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; -{407.} C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; -{408.} C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; -{409.} C920CO3 + NO = C920O2 + NO2 : KAPNO ; -{410.} C920CO3 + NO2 = C920PAN : KFPAN ; -{411.} C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; -{412.} C920CO3 = C920O2 : 1.00D-11*RO2*0.7 ; -{413.} C920CO3 = HOPINONIC : 1.00D-11*RO2*0.3 ; -{414.} C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; -{415.} C920O2 + NO = C920O + NO2 : KRO2NO ; -{416.} C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; -{417.} C920O2 = C920O : 1.30D-12*RO2 ; -{418.} C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; -{419.} C97O2 + NO = C97O + NO2 : KRO2NO ; -{420.} C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; -{421.} C97O2 = C97O : 6.70D-15*0.7*RO2 ; -{422.} C97O2 = C97OH : 6.70D-15*0.3*RO2 ; -{423.} C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; -{424.} C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; -{425.} C85CO3 + NO = C85O2 + NO2 : KAPNO ; -{426.} C85CO3 + NO2 = C9PAN2 : KFPAN ; -{427.} C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; -{428.} C85CO3 = C85O2 : 1.00D-11*RO2 ; -{429.} C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; -{430.} C85O2 + NO = C85O + NO2 : KRO2NO ; -{431.} C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; -{432.} C85O2 = C85O : 6.70D-15*RO2 ; -{433.} CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36D-13*EXP(1250/TEMP)*0.15 ; -{434.} CH3COCH2O2 + HO2 = HYPERACET : 1.36D-13*EXP(1250/TEMP)*0.85 ; -{435.} CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; -{436.} CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; -{437.} CH3COCH2O2 = ACETOL : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; -{438.} CH3COCH2O2 = CH3COCH2O : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.6 ; -{439.} CH3COCH2O2 = MGLYOX : 2*(K298CH3O2*8.0D-12)**0.5*RO2*0.2 ; -{440.} CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; -{441.} CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; -{442.} CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; -{443.} CH3CO3 + NO = NO2 + CH3O2 : 7.5D-12*EXP(290/TEMP) ; -{444.} CH3CO3 + NO2 = PAN : KFPAN ; -{445.} CH3CO3 + NO3 = NO2 + CH3O2 : 4.0D-12 ; -{446.} CH3CO3 = CH3CO2H : 1.00D-11*0.3*RO2 ; -{447.} CH3CO3 = CH3O2 : 1.00D-11*0.7*RO2 ; -{448.} C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; -{449.} C719O2 + NO = C719NO3 : KRO2NO*0.042 ; -{450.} C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; -{451.} C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; -{452.} C719O2 = C719O : 9.20D-14*RO2*0.7 ; -{453.} C719O2 = C719OH : 9.20D-14*RO2*0.3 ; -{454.} C720OOH + OH = HCC7CO + OH : 1.27D-10 ; -{455.} C720OOH = C720O + OH : J(41) ; -{456.} C720NO3 + OH = HCC7CO + NO2 : 9.60D-11 ; -{457.} C720NO3 = C720O + NO2 : J(54) ; -{458.} C720O = HCC7CO + HO2 : KROSEC*O2 ; -{459.} C720OH + OH = HCC7CO + HO2 : 1.09D-10 ; -{460.} HCOCO = CO + CO + HO2 : 7.00D11*EXP(-3160/TEMP)+5.00D-12*O2 ; -{461.} HCOCO = CO + OH : 5.00D-12*O2*3.2*(1-EXP(-550/TEMP)) ; -{462.} HCOCO = HCOCO3 : 5.00D-12*O2*3.2*EXP(-550/TEMP) ; -{463.} NBZFUO2 + HO2 = NBZFUOOH : KRO2HO2*0.625 ; -{464.} NBZFUO2 + NO = NBZFUO + NO2 : KRO2NO ; -{465.} NBZFUO2 + NO3 = NBZFUO + NO2 : KRO2NO3 ; -{466.} NBZFUO2 = NBZFUO : 8.80D-13*RO2 ; -{467.} BZFUONOOA = BZFUONOO : KDEC*0.5 ; -{468.} BZFUONOOA = CO + HCOCH2O2 + OH : KDEC*0.5 ; -{469.} BZFUO2 + HO2 = BZFUOOH : KRO2HO2*0.706 ; -{470.} BZFUO2 + NO = BZFUO + NO2 : KRO2NO ; -{471.} BZFUO2 + NO3 = BZFUO + NO2 : KRO2NO3 ; -{472.} BZFUO2 = BZFUCO : 8.80D-13*RO2*0.2 ; -{473.} BZFUO2 = BZFUO : 8.80D-13*RO2*0.6 ; -{474.} BZFUO2 = BZFUOH : 8.80D-13*RO2*0.2 ; -{475.} MALDALCO2H + OH = MALDIALCO2 : 3.70D-11 ; -{476.} MALDALCO2H = HCOCO2H + HO2 + CO + HO2 + CO : J(18)+J(19) ; -{477.} MALDALCO3H + OH = MALDIALCO3 : 4.00D-11 ; -{478.} MALDALCO3H = MALDIALCO2 + OH : J(20)*2 ; -{479.} MALDIALCO2 = GLYOX + HO2 + CO : KDEC*0.40 ; -{480.} MALDIALCO2 = MALANHY + HO2 : KDEC*0.60 ; -{481.} MALDIALPAN + OH = GLYOX + CO + CO + NO2 : 3.70D-11 ; -{482.} MALDIALPAN = MALDIALCO3 + NO2 : KBPAN ; -{483.} EPXDLCO2H + OH = C3DIALO2 : 2.31D-11 ; -{484.} EPXDLCO2H = C3DIALO2 + HO2 : J(17) ; -{485.} EPXDLCO3H + OH = EPXDLCO3 : 2.62D-11 ; -{486.} EPXDLCO3H = C3DIALO2 + OH : J(41)+J(17) ; -{487.} EPXDLPAN + OH = C33CO + CO + NO2 : 2.29D-11 ; -{488.} EPXDLPAN = EPXDLCO3 + NO2 : KBPAN ; -{489.} C3DIALOOH + OH = C33CO + OH : 1.44D-10 ; -{490.} C3DIALOOH = C3DIALO + OH : J(41) ; -{491.} C3DIALOOH = GLYOX + CO + HO2 + OH : J(15)*2 ; -{492.} C3DIALO = GLYOX + CO + HO2 : KDEC ; -{493.} C32OH13CO + OH = HCOCOHCO3 : 1.36D-10 ; -{494.} C32OH13CO = GLYOX + HO2 + HO2 + CO : J(15)*2 ; -{495.} C33CO + OH = CO + CO + CO + HO2 : 5.77D-11 ; -{496.} C33CO = CO + HO2 + CO + CO + HO2 : J(15)*2 ; -{497.} HCOCO2H = HO2 + HO2 + CO : J(34) ; -{498.} OH + HCOCO2H = CO + HO2 : 1.23D-11 ; -{499.} HCOCOHCO3 + HO2 = GLYOX + HO2 + OH : KAPHO2*0.44 ; -{500.} HCOCOHCO3 + HO2 = HCOCOHCO3H : KAPHO2*0.56 ; -{501.} HCOCOHCO3 + NO = GLYOX + HO2 + NO2 : KAPNO ; -{502.} HCOCOHCO3 + NO2 = HCOCOHPAN : KFPAN ; -{503.} HCOCOHCO3 + NO3 = GLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{504.} HCOCOHCO3 = GLYOX + HO2 : 1.00D-11*RO2 ; -{505.} MALDIALOOH + OH = HOCOC4DIAL + OH : 1.22D-10 ; -{506.} MALDIALOOH + OH = MALDIALO2 : 1.90D-12*EXP(190/TEMP) ; -{507.} MALDIALOOH = C32OH13CO + CO + OH + HO2 : J(15)*2 ; -{508.} MALDIALOOH = MALDIALO + OH : J(41) ; -{509.} MALDIALO = GLYOX + GLYOX + HO2 : KDEC ; -{510.} HOCOC4DIAL + OH = CO2C4DIAL + HO2 : 3.67D-11 ; -{511.} HOCOC4DIAL = HCOCOHCO3 + HO2 + CO : J(34)+J(15) ; -{512.} HOHOC4DIAL + OH = HOCOC4DIAL + HO2 : 8.13D-11 ; -{513.} HOHOC4DIAL = C32OH13CO + HO2 + HO2 + CO : J(15)*2 ; -{514.} NPHEN1O + NO2 = DNPHEN : 2.08D-12 ; -{515.} NPHEN1O + O3 = NPHEN1O2 : 2.86D-13 ; -{516.} C6H5OOH + OH = C6H5O2 : 3.60D-12 ; -{517.} C6H5OOH = C6H5O + OH : J(41) ; -{518.} NCATECHOL + NO3 = NNCATECO2 : 2.60D-12 ; -{519.} NCATECHOL + OH = NCATECO2 : 3.47D-12 ; -{520.} CATEC1O2 + HO2 = CATEC1OOH : KRO2HO2*0.770 ; -{521.} CATEC1O2 + NO = CATEC1O + NO2 : KRO2NO ; -{522.} CATEC1O2 + NO3 = CATEC1O + NO2 : KRO2NO3 ; -{523.} CATEC1O2 = CATEC1O : 8.80D-13*RO2 ; -{524.} PBZQONE + NO3 = NBZQO2 : 3.00D-13 ; -{525.} PBZQONE + OH = PBZQO2 : 4.6D-12 ; -{526.} PINALOOH + OH = PINALO2 : 2.75D-11 ; -{527.} PINALOOH = PINALO + OH : J(41)+J(15) ; -{528.} PINALNO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.25D-11 ; -{529.} PINALNO3 = PINALO + NO2 : J(55)+J(15) ; -{530.} PINALO = C106O2 : KDEC ; -{531.} PINALOH + OH = PINALO : 2.41D-11 ; -{532.} PINALOH = PINALO + HO2 : J(22) ; -{533.} NC102O2 + HO2 = NC102OOH : KRO2HO2*0.914 ; -{534.} NC102O2 + NO = NC102O + NO2 : KRO2NO ; -{535.} NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; -{536.} NC102O2 = NC102O : 6.70D-15*RO2 ; -{537.} C108OOH + OH = C108O2 : 6.28D-11 ; -{538.} C108OOH = C108O + OH : J(41)+J(35) ; -{539.} C108NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 2.85D-11 ; -{540.} C108NO3 = C108O + NO2 : J(55)+J(35) ; -{541.} C108O = C717O2 + CH3COCH3 : KDEC ; -{542.} C108OH + OH = C108O : 5.93D-11 ; -{543.} C108OH = C108O + HO2 : J(35) ; -{544.} C89CO2 = C811CO3 : KDEC*0.80 ; -{545.} C89CO2 = C89O2 : KDEC*0.20 ; -{546.} C89CO2H + OH = C89CO2 : 2.69D-11 ; -{547.} C89CO2H = C89CO2 + HO2 : J(15) ; -{548.} C89CO3H + OH = C89CO3 : 3.00D-11 ; -{549.} C89CO3H = C89CO2 + OH : J(41)+J(15) ; -{550.} C89PAN + OH = CH3COCH3 + CO13C4CHO + CO + NO2 : 2.52D-11 ; -{551.} C89PAN = C89CO3 + NO2 : KBPAN ; -{552.} C920CO3H + OH = C920CO3 : 9.16D-12 ; -{553.} C920CO3H = C920O2 + OH : J(41)+J(22) ; -{554.} HOPINONIC + OH = C920O2 : 5.70D-12 ; -{555.} HOPINONIC = C920O2 + HO2 : J(22) ; -{556.} C920PAN + OH = C109OH + CO + NO2 : 5.56D-12 ; -{557.} C920PAN = C920CO3 + NO2 : KBPAN ; -{558.} C920OOH + OH = C920O2 : 2.36D-11 ; -{559.} C920OOH = C920O + OH : J(41)+J(22) ; -{560.} C920O = C921O2 : 4.20D+10*EXP(-3523/TEMP) ; -{561.} C97OOH + OH = C97O2 : 1.05D-11 ; -{562.} C97OOH = C97O + OH : J(41)+J(22) ; -{563.} C97O = C98O2 : KDEC ; -{564.} C97OH + OH = C97O : 7.20D-12 ; -{565.} C97OH = C97O + HO2 : J(22) ; -{566.} C85CO3H + OH = C85CO3 : 1.02D-11 ; -{567.} C85CO3H = C85O2 + OH : J(41)+J(22) ; -{568.} C9PAN2 + OH = C85OOH + CO + NO2 : 6.60D-12 ; -{569.} C9PAN2 = C85CO3 + NO2 : KBPAN ; -{570.} C85OOH + OH = C85O2 : 1.29D-11 ; -{571.} C85OOH = C85O + OH : J(41)+J(22) ; -{572.} C85O = C86O2 : KDEC ; -{573.} CH3COCH2O = CH3CO3 + HCHO : KDEC ; -{574.} HYPERACET + OH = CH3COCH2O2 : 1.90D-12*EXP(190/TEMP) ; -{575.} HYPERACET + OH = MGLYOX + OH : 8.39D-12 ; -{576.} HYPERACET = CH3CO3 + HCHO + OH : J(22) ; -{577.} HYPERACET = CH3COCH2O + OH : J(41) ; -{578.} ACETOL + OH = MGLYOX + HO2 : 1.6D-12*EXP(305/TEMP) ; -{579.} ACETOL = CH3CO3 + HCHO + HO2 : J(22) ; -{580.} MGLYOX = CH3CO3 + CO + HO2 : J(34) ; -{581.} NO3 + MGLYOX = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; -{582.} OH + MGLYOX = CH3CO3 + CO : 1.9D-12*EXP(575/TEMP) ; -{583.} CH3CO2H + OH = CH3O2 : 8.00D-13 ; -{584.} CH3CO3H + OH = CH3CO3 : 3.70D-12 ; -{585.} CH3CO3H = CH3O2 + OH : J(41) ; -{586.} PAN + OH = HCHO + CO + NO2 : 3D-14 ; -{587.} PAN = CH3CO3 + NO2 : KBPAN ; -{588.} C719OOH + OH = C719O2 : 7.06D-11 ; -{589.} C719OOH = C719O + OH : J(41) ; -{590.} C719NO3 + OH = C716OH + NO2 : 1.26D-11 ; -{591.} C719O = C716OH + HO2 : KDEC ; -{592.} C719OH + OH = C719O : 6.72D-11 ; -{593.} HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; -{594.} HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; -{595.} HCOCO3 + HO2 = HO2 + CO + OH : KAPHO2*0.44 ; -{596.} HCOCO3 + NO = HO2 + CO + NO2 : KAPNO ; -{597.} HCOCO3 + NO2 = HO2 + CO + NO3 : KFPAN ; -{598.} HCOCO3 + NO3 = HO2 + CO + NO2 : KRO2NO3*1.74 ; -{599.} HCOCO3 = CO + HO2 : 1.00D-11*0.7*RO2 ; -{600.} HCOCO3 = HCOCO2H : 1.00D-11*0.3*RO2 ; -{601.} NBZFUOOH + OH = NBZFUO2 : 6.18D-12 ; -{602.} NBZFUOOH = NBZFUO + OH : J(41) ; -{603.} NBZFUO = CO14O3CHO + NO2 : KDEC*0.5 ; -{604.} NBZFUO = NBZFUONE + HO2 : KDEC*0.5 ; -{605.} BZFUONOO + CO = CO14O3CHO : 1.20D-15 ; -{606.} BZFUONOO + NO = CO14O3CHO + NO2 : 1.00D-14 ; -{607.} BZFUONOO + NO2 = CO14O3CHO + NO3 : 1.00D-15 ; -{608.} BZFUONOO + SO2 = CO14O3CHO + SO3 : 7.00D-14 ; -{609.} BZFUONOO = CO14O3CHO + H2O2 : 6.00D-18*H2O ; -{610.} BZFUONOO = CO14O3CO2H : 1.00D-17*H2O ; -{611.} HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; -{612.} HCOCH2O2 + NO = NO2 + HCOCH2O : KRO2NO ; -{613.} HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; -{614.} HCOCH2O2 = GLYOX : 2.00D-12*0.2*RO2 ; -{615.} HCOCH2O2 = HCOCH2O : 2.00D-12*0.6*RO2 ; -{616.} HCOCH2O2 = HOCH2CHO : 2.00D-12*0.2*RO2 ; -{617.} BZFUOOH + OH = BZFUO2 : 3.68D-11 ; -{618.} BZFUOOH = BZFUO + OH : J(41) ; -{619.} BZFUO = CO14O3CHO + HO2 : KDEC ; -{620.} BZFUCO + OH = CO14O3CHO + HO2 : 1.78D-11 ; -{621.} BZFUOH + OH = BZFUCO + HO2 : 2.78D-11 ; -{622.} MALANHY + OH = MALANHYO2 : 1.4D-12 ; -{623.} HCOCOHCO3H + OH = HCOCOHCO3 : 7.33D-11 ; -{624.} HCOCOHCO3H = GLYOX + HO2 + OH : J(41) ; -{625.} HCOCOHPAN + OH = GLYOX + CO + NO2 : 6.97D-11 ; -{626.} HCOCOHPAN = HCOCOHCO3 + NO2 : KBPAN ; -{627.} CO2C4DIAL + OH = CO + CO + CO + CO + HO2 : 2.45D-11 ; -{628.} CO2C4DIAL = CO + CO + HO2 + HO2 + CO + CO : J(34)*2 ; -{629.} DNPHEN + NO3 = NDNPHENO2 : 2.25D-15 ; -{630.} DNPHEN + OH = DNPHENO2 : 3.00D-14 ; -{631.} NPHEN1O2 + HO2 = NPHEN1OOH : KRO2HO2*0.770 ; -{632.} NPHEN1O2 + NO = NPHEN1O + NO2 : KRO2NO ; -{633.} NPHEN1O2 + NO3 = NPHEN1O + NO2 : KRO2NO3 ; -{634.} NPHEN1O2 = NPHEN1O : 2.50D-13*RO2 ; -{635.} NNCATECO2 + HO2 = NNCATECOOH : KRO2HO2*0.770 ; -{636.} NNCATECO2 + NO = NNCATECO + NO2 : KRO2NO ; -{637.} NNCATECO2 + NO3 = NNCATECO + NO2 : KRO2NO3 ; -{638.} NNCATECO2 = NNCATECO : 8.00D-13*RO2 ; -{639.} NCATECO2 + HO2 = NCATECOOH : KRO2HO2*0.770 ; -{640.} NCATECO2 + NO = NCATECO + NO2 : KRO2NO ; -{641.} NCATECO2 + NO3 = NCATECO + NO2 : KRO2NO3 ; -{642.} NCATECO2 = NCATECO : 8.00D-13*RO2 ; -{643.} CATEC1OOH + OH = CATEC1O2 : 1.90D-12*EXP(190/TEMP) ; -{644.} CATEC1OOH = CATEC1O + OH : J(41) ; -{645.} NBZQO2 + HO2 = NBZQOOH : KRO2HO2*0.770 ; -{646.} NBZQO2 + NO = NBZQO + NO2 : KRO2NO ; -{647.} NBZQO2 + NO3 = NBZQO + NO2 : KRO2NO3 ; -{648.} NBZQO2 = NBZQO : 8.80D-13*RO2 ; -{649.} PBZQO2 + HO2 = PBZQOOH : KRO2HO2*0.770 ; -{650.} PBZQO2 + NO = PBZQO + NO2 : KRO2NO ; -{651.} PBZQO2 + NO3 = PBZQO + NO2 : KRO2NO3 ; -{652.} PBZQO2 = PBZQCO : 8.80D-13*RO2*0.2 ; -{653.} PBZQO2 = PBZQO : 8.80D-13*RO2*0.6 ; -{654.} PBZQO2 = PBZQOH : 8.80D-13*RO2*0.2 ; -{655.} CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; -{656.} CO235C6CHO + OH = CO235C6CO3 : 6.70D-11 ; -{657.} CO235C6CHO = CHOC3COCO3 + CH3CO3 : J(35) ; -{658.} C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; -{659.} C106O2 + NO = C106NO3 : KRO2NO*0.125 ; -{660.} C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; -{661.} C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; -{662.} C106O2 = C106O : 6.70D-15*0.7*RO2 ; -{663.} C106O2 = C106OH : 6.70D-15*0.3*RO2 ; -{664.} NC102OOH + OH = NC102O2 : 8.03D-12 ; -{665.} NC102OOH = NC102O + OH : J(41) ; -{666.} NC102O = NC71O2 + CH3COCH3 : KDEC ; -{667.} C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; -{668.} C717O2 + NO = C717NO3 : KRO2NO*0.278 ; -{669.} C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; -{670.} C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; -{671.} C717O2 = C717O : 2.50D-13*0.6*RO2 ; -{672.} C717O2 = C717OH : 2.50D-13*0.2*RO2 ; -{673.} C717O2 = CO235C6CHO : 2.50D-13*0.2*RO2 ; -{674.} C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; -{675.} C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; -{676.} C811CO3 + HO2 = PINIC + O3 : KAPHO2*0.15 ; -{677.} C811CO3 + NO = C811O2 + NO2 : KAPNO ; -{678.} C811CO3 + NO2 = C811PAN : KFPAN ; -{679.} C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; -{680.} C811CO3 = C811O2 : 1.00D-11*RO2*0.7 ; -{681.} C811CO3 = PINIC : 1.00D-11*RO2*0.3 ; -{682.} C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; -{683.} C89O2 + NO = C89NO3 : KRO2NO*0.104 ; -{684.} C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; -{685.} C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; -{686.} C89O2 = C89O : 6.70D-15*RO2*0.7 ; -{687.} C89O2 = C89OH : 6.70D-15*RO2*0.3 ; -{688.} CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2*KNO3AL*5.5 ; -{689.} CO13C4CHO + OH = CHOC3COCO3 : 1.33D-10 ; -{690.} CO13C4CHO = CHOC3COO2 + CO + HO2 : J(15)*2 ; -{691.} C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; -{692.} C921O2 + NO = C921O + NO2 : KRO2NO ; -{693.} C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; -{694.} C921O2 = C921O : 6.70D-15*RO2 ; -{695.} C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; -{696.} C98O2 + NO = C98NO3 : KRO2NO*0.118 ; -{697.} C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; -{698.} C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; -{699.} C98O2 = C98O : 6.70D-15*0.7*RO2 ; -{700.} C98O2 = C98OH : 6.70D-15*0.3*RO2 ; -{701.} C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; -{702.} C86O2 + NO = C86O + NO2 : KRO2NO ; -{703.} C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; -{704.} C86O2 = C86O : 6.70D-15*RO2 ; -{705.} C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; -{706.} C716OH + OH = CO235C6CHO + HO2 : 8.92D-11*0.232 ; -{707.} C716OH + OH = H3C25C6CO3 : 8.92D-11*0.768 ; -{708.} C716OH = H3C25C6O2 + CO + HO2 : J(15) ; -{709.} HCOCO3H = HO2 + CO + OH : J(41)+J(15) ; -{710.} OH + HCOCO3H = HCOCO3 : 1.58D-11 ; -{711.} CO14O3CHO + NO3 = CO + HCOCH2O2 + HNO3 : KNO3AL*8.0 ; -{712.} CO14O3CHO + OH = CO + HCOCH2O2 : 3.44D-11 ; -{713.} CO14O3CHO = HO2 + CO + HCOCH2O2 : J(34) ; -{714.} NBZFUONE + OH = BZFUCO + NO2 : 1.16D-12 ; -{715.} CO14O3CO2H + OH = HCOCH2O2 : 2.19D-11 ; -{716.} HCOCH2OOH + OH = GLYOX + OH : 2.91D-11 ; -{717.} HCOCH2OOH + OH = HCOCH2O2 : 1.90D-12*EXP(190/TEMP) ; -{718.} HCOCH2OOH = HCOCH2O + OH : J(41) ; -{719.} HCOCH2OOH = HO2 + CO + HCHO + OH : J(15) ; -{720.} HCOCH2O = HCHO + CO + HO2 : KDEC ; -{721.} HOCH2CHO + NO3 = HOCH2CO3 + HNO3 : KNO3AL ; -{722.} HOCH2CHO + OH = GLYOX + HO2 : 1.00D-11*0.200 ; -{723.} HOCH2CHO + OH = HOCH2CO3 : 1.00D-11*0.800 ; -{724.} HOCH2CHO = HO2 + HCHO + HO2 + CO : J(15) ; -{725.} MALANHYO2 + HO2 = MALANHYOOH : KRO2HO2*0.625 ; -{726.} MALANHYO2 + NO = MALANHYO + NO2 : KRO2NO ; -{727.} MALANHYO2 + NO3 = MALANHYO + NO2 : KRO2NO3 ; -{728.} MALANHYO2 = MALANHY2OH : 8.80D-13*0.2*RO2 ; -{729.} MALANHYO2 = MALANHYO : 8.80D-13*0.6*RO2 ; -{730.} MALANHYO2 = MALNHYOHCO : 8.80D-13*0.2*RO2 ; -{731.} NDNPHENO2 + HO2 = NDNPHENOOH : KRO2HO2*0.770 ; -{732.} NDNPHENO2 + NO = NDNPHENO + NO2 : KRO2NO ; -{733.} NDNPHENO2 + NO3 = NDNPHENO + NO2 : KRO2NO3 ; -{734.} NDNPHENO2 = NDNPHENO : 8.00D-13*RO2 ; -{735.} DNPHENO2 + HO2 = DNPHENOOH : KRO2HO2*0.770 ; -{736.} DNPHENO2 + NO = DNPHENO + NO2 : KRO2NO ; -{737.} DNPHENO2 + NO3 = DNPHENO + NO2 : KRO2NO3 ; -{738.} DNPHENO2 = DNPHENO : 8.00D-13*RO2 ; -{739.} NPHEN1OOH + OH = NPHEN1O2 : 9.00D-13 ; -{740.} NPHEN1OOH = NPHEN1O + OH : J(41) ; -{741.} NNCATECOOH + OH = NNCATECO2 : 1.90D-12*EXP(190/TEMP) ; -{742.} NNCATECOOH = NNCATECO + OH : J(41) ; -{743.} NNCATECO = NC4DCO2H + HCOCO2H + NO2 : KDEC ; -{744.} NCATECOOH + OH = NCATECO2 : 1.90D-12*EXP(190/TEMP) ; -{745.} NCATECOOH = NCATECO + OH : J(41) ; -{746.} NCATECO = NC4DCO2H + HCOCO2H + HO2 : KDEC ; -{747.} NBZQOOH + OH = NBZQO2 : 6.68D-11 ; -{748.} NBZQOOH = NBZQO + OH : J(41) ; -{749.} NBZQO = C6CO4DB + NO2 : KDEC ; -{750.} PBZQOOH + OH = PBZQCO + OH : 1.23D-10 ; -{751.} PBZQOOH = PBZQO + OH : J(41) ; -{752.} PBZQO = C5CO2OHCO3 : KDEC ; -{753.} PBZQCO + OH = C5CO2OHCO3 : 6.07D-11 ; -{754.} PBZQOH + OH = PBZQCO + HO2 : 9.18D-11 ; -{755.} CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; -{756.} CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; -{757.} CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; -{758.} CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; -{759.} CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; -{760.} CO235C6CO3 = CO235C6O2 : 1.00D-11*RO2 ; -{761.} CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; -{762.} CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; -{763.} CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; -{764.} CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; -{765.} CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; -{766.} CHOC3COCO3 = CHOC3COO2 : 1.00D-11*RO2 ; -{767.} C106OOH + OH = C106O2 : 8.01D-11 ; -{768.} C106OOH = C106O + OH : J(41)+J(15) ; -{769.} C106NO3 + OH = CO235C6CHO + CH3COCH3 + NO2 : 7.03D-11 ; -{770.} C106NO3 = C106O + NO2 : J(55)+J(15) ; -{771.} C106O = C716O2 + CH3COCH3 : KDEC ; -{772.} C106OH + OH = C106O : 7.66D-11 ; -{773.} C106OH = C106O + HO2 : J(15) ; -{774.} NC71O2 + HO2 = NC71OOH : KRO2HO2*0.820 ; -{775.} NC71O2 + NO = NC71O + NO2 : KRO2NO ; -{776.} NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; -{777.} NC71O2 = NC71O : 2.50D-13*RO2 ; -{778.} C717OOH + OH = CO235C6CHO + OH : 2.00D-10 ; -{779.} C717OOH = C717O + OH : J(41)+J(35) ; -{780.} C717NO3 + OH = CO235C6CHO + NO2 : 2.23D-11 ; -{781.} C717NO3 = C717O + NO2 : J(54)+J(35) ; -{782.} C717O = CO235C6CHO + HO2 : KROSEC*O2 ; -{783.} C717OH + OH = CO235C6CHO + HO2 : 1.26D-10 ; -{784.} C717OH = C717O + HO2 : J(35) ; -{785.} C811CO3H + OH = C811CO3 : 1.04D-11 ; -{786.} C811CO3H = C811O2 + OH : J(41) ; -{787.} C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; -{788.} C811O2 + NO = C811NO3 : KRO2NO*0.138 ; -{789.} C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; -{790.} C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; -{791.} C811O2 = C721CHO : 1.30D-12*RO2*0.2 ; -{792.} C811O2 = C811O : 1.30D-12*RO2*0.6 ; -{793.} C811O2 = C811OH : 1.30D-12*RO2*0.2 ; -{794.} PINIC + OH = C811O2 : 7.29D-12 ; -{795.} C811PAN + OH = C721CHO + CO + NO2 : 6.77D-12 ; -{796.} C811PAN = C811CO3 + NO2 : KBPAN ; -{797.} C89OOH + OH = C89O2 : 3.61D-11 ; -{798.} C89OOH = C89O + OH : J(41)+J(15) ; -{799.} C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56D-11 ; -{800.} C89NO3 = C89O + NO2 : J(55)+J(15) ; -{801.} C89O = C810O2 : 2.70D+14*EXP(-6643/TEMP) ; -{802.} C89OH + OH = C89O : 2.86D-11 ; -{803.} C89OH = C89O + HO2 : J(15) ; -{804.} CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; -{805.} CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; -{806.} CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; -{807.} CHOC3COO2 = CHOC3COO : 2.00D-12*RO2 ; -{808.} C921OOH + OH = C921O2 : 1.29D-11 ; -{809.} C921OOH = C921O + OH : J(41)+J(22) ; -{810.} C921O = C922O2 : KDEC ; -{811.} C98OOH + OH = C98O2 : 2.05D-11 ; -{812.} C98OOH = C98O + OH : J(41)+J(35) ; -{813.} C98NO3 + OH = CH3COCH3 + C614CO + NO2 : 5.37D-12 ; -{814.} C98NO3 = C98O + NO2 : J(55)+J(35) ; -{815.} C98O = C614O2 + CH3COCH3 : KDEC ; -{816.} C98OH + OH = C98O : 1.69D-11 ; -{817.} C98OH = C98O + HO2 : J(35) ; -{818.} C86OOH + OH = C86O2 : 3.45D-11 ; -{819.} C86OOH = C86O + OH : J(41)+J(15) ; -{820.} C86O = C511O2 + CH3COCH3 : KDEC ; -{821.} H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; -{822.} H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; -{823.} H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; -{824.} H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; -{825.} H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; -{826.} H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; -{827.} H3C25C6CO3 = H3C25C6O2 : 1.00D-11*RO2*0.7 ; -{828.} H3C25C6CO3 = H3C25CCO2H : 1.00D-11*RO2*0.3 ; -{829.} H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; -{830.} H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; -{831.} H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; -{832.} H3C25C6O2 = H3C25C5CHO : 2.00D-12*RO2*0.2 ; -{833.} H3C25C6O2 = H3C25C6O : 2.00D-12*RO2*0.6 ; -{834.} H3C25C6O2 = H3C25C6OH : 2.00D-12*RO2*0.2 ; -{835.} HOCH2CO3 + HO2 = HO2 + HCHO + OH : KAPHO2*0.44 ; -{836.} HOCH2CO3 + HO2 = HOCH2CO2H + O3 : KAPHO2*0.15 ; -{837.} HOCH2CO3 + HO2 = HOCH2CO3H : KAPHO2*0.41 ; -{838.} HOCH2CO3 + NO = NO2 + HO2 + HCHO : KAPNO ; -{839.} HOCH2CO3 + NO2 = PHAN : KFPAN ; -{840.} HOCH2CO3 + NO3 = NO2 + HO2 + HCHO : KRO2NO3*1.74 ; -{841.} HOCH2CO3 = HCHO + HO2 : 1.00D-11*0.7*RO2 ; -{842.} HOCH2CO3 = HOCH2CO2H : 1.00D-11*0.3*RO2 ; -{843.} MALANHYOOH + OH = MALNHYOHCO + OH : 4.66D-11 ; -{844.} MALANHYOOH = MALANHYO + OH : J(41) ; -{845.} MALANHYO = HCOCOHCO3 : KDEC ; -{846.} MALANHY2OH + OH = MALNHYOHCO + HO2 : 2.55D-11 ; -{847.} MALNHYOHCO + OH = CO + CO + CO + HO2 : 5.68D-12 ; -{848.} NDNPHENOOH + OH = NDNPHENO2 : 1.90D-12*EXP(190/TEMP) ; -{849.} NDNPHENOOH = NDNPHENO + OH : J(41) ; -{850.} NDNPHENO = NC4DCO2H + HNO3 + CO + CO + NO2 : KDEC ; -{851.} DNPHENOOH + OH = DNPHENO2 : 1.90D-12*EXP(190/TEMP) ; -{852.} DNPHENOOH = DNPHENO + OH : J(41) ; -{853.} DNPHENO = NC4DCO2H + HCOCO2H + NO2 : KDEC ; -{854.} NC4DCO2H + OH = NC4DCO2 : 1.90D-12*EXP(190/TEMP) ; -{855.} C6CO4DB + OH = CO + CO + HO2 + CO + C33CO : 7.70D-11 ; -{856.} C6CO4DB = C4CO2DBCO3 + HO2 + CO : J(34)*2 ; -{857.} C5CO2OHCO3 + HO2 = C5COOHCO3H : KAPHO2*0.56 ; -{858.} C5CO2OHCO3 + HO2 = HOCOC4DIAL + HO2 + CO + OH : KAPHO2*0.44 ; -{859.} C5CO2OHCO3 + NO = HOCOC4DIAL + HO2 + CO + NO2 : KAPNO ; -{860.} C5CO2OHCO3 + NO2 = C5CO2OHPAN : KFPAN ; -{861.} C5CO2OHCO3 + NO3 = HOCOC4DIAL + HO2 + CO + NO2 : KRO2NO3*1.74 ; -{862.} C5CO2OHCO3 = HOCOC4DIAL + HO2 + CO : 1.00D-11*RO2 ; -{863.} C235C6CO3H + OH = CO235C6CO3 : 4.75D-12 ; -{864.} C235C6CO3H = CO235C6O2 + OH : J(41)+J(35) ; -{865.} CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; -{866.} CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; -{867.} CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; -{868.} CO235C6O2 = CO235C6O : 2.00D-12*RO2 ; -{869.} C7PAN3 + OH = CO235C5CHO + CO + NO2 : 8.83D-13 ; -{870.} C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; -{871.} CHOC3COOOH + OH = CHOC3COCO3 : 7.55D-11 ; -{872.} CHOC3COOOH = CHOC3COO2 + OH : J(41)+J(22)+J(15) ; -{873.} CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19D-11 ; -{874.} CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; -{875.} C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; -{876.} C716O2 + NO = C716O + NO2 : KRO2NO ; -{877.} C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; -{878.} C716O2 = C716O : 8.80D-13*0.6*RO2 ; -{879.} C716O2 = C716OH : 8.80D-13*0.2*RO2 ; -{880.} C716O2 = CO235C6CHO : 8.80D-13*0.2*RO2 ; -{881.} NC71OOH + OH = NC71O2 : 3.25D-11 ; -{882.} NC71OOH = NC71O + OH : J(41) ; -{883.} NC71O = CO235C6CHO + NO2 : 4.00D+04 ; -{884.} NC71O = NC71CO + HO2 : KROSEC*O2 ; -{885.} C811OOH + OH = C721CHO + OH : 1.70D-11 ; -{886.} C811OOH = C811O + OH : J(41) ; -{887.} C811NO3 + OH = C721CHO + NO2 : 3.29D-12 ; -{888.} C811NO3 = C811O + NO2 : J(53) ; -{889.} C811O = C812O2 : KDEC ; -{890.} C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; -{891.} C721CHO + OH = C721CO3 : 2.63D-11 ; -{892.} C721CHO = C721O2 + CO + HO2 : J(15) ; -{893.} C811OH + OH = C721CHO + HO2 : 7.89D-12 ; -{894.} C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; -{895.} C810O2 + NO = C810NO3 : KRO2NO*0.104 ; -{896.} C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; -{897.} C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; -{898.} C810O2 = C810O : 6.70D-15*RO2*0.7 ; -{899.} C810O2 = C810OH : 6.70D-15*RO2*0.3 ; -{900.} C413COOOH + OH = CHOC3COO2 : 8.33D-11 ; -{901.} C413COOOH = CHOC3COO + OH : J(41)+J(22)+J(15) ; -{902.} CHOC3COO = HCOCH2CO3 + HCHO : KDEC ; -{903.} C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; -{904.} C922O2 + NO = C922O + NO2 : KRO2NO ; -{905.} C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; -{906.} C922O2 = C922O : 6.70D-15*RO2 ; -{907.} C614CO + OH = CO235C5CHO + HO2 : 3.22D-12 ; -{908.} C614CO = BIACETO2 + HOCH2CO3 : J(22) ; -{909.} C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; -{910.} C614O2 + NO = C614NO3 : KRO2NO*0.098 ; -{911.} C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; -{912.} C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; -{913.} C614O2 = C614CO : 8.80D-13*0.2*RO2 ; -{914.} C614O2 = C614O : 8.80D-13*0.6*RO2 ; -{915.} C614O2 = C614OH : 8.80D-13*0.2*RO2 ; -{916.} C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; -{917.} C511O2 + NO = C511O + NO2 : KRO2NO ; -{918.} C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; -{919.} C511O2 = C511O : 8.80D-13*RO2 ; -{920.} H3C25CCO2H + OH = H3C25C6O2 : 2.39D-11 ; -{921.} H3C25CCO2H = H3C25C6O2 + HO2 : J(22)*2 ; -{922.} H3C25CCO3H + OH = H3C25C6CO3 : 2.70D-11 ; -{923.} H3C25CCO3H = H3C25C6O2 + OH : J(41)+J(22)*2 ; -{924.} H3C25C6PAN + OH = H3C25C5CHO + CO + NO2 : 2.29D-11 ; -{925.} H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; -{926.} H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23D-11 ; -{927.} H3C25C6OOH = H3C25C6O + OH : J(41)+J(22)*2 ; -{928.} H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; -{929.} H3C25C5CHO + OH = H3C2C4CO3 + CO : 3.55D-11 ; -{930.} H3C25C5CHO = H3C2C4CO3 + CO + HO2 : J(34) ; -{931.} H3C25C6OH + OH = C614CO + HO2 : 2.54D-11*0.890 ; -{932.} H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54D-11*0.110 ; -{933.} H3C25C6OH = HMVKAO2 + HOCH2CO3 : J(22)*2 ; -{934.} HOCH2CO2H + OH = HCHO + HO2 : 2.73D-12 ; -{935.} HOCH2CO3H + OH = HOCH2CO3 : 6.19D-12 ; -{936.} HOCH2CO3H = HCHO + HO2 + OH : J(41) ; -{937.} PHAN + OH = HCHO + CO + NO2 : 1.12D-12 ; -{938.} PHAN = HOCH2CO3 + NO2 : KBPAN ; -{939.} NC4DCO2 = MALANHY + NO2 : KDEC ; -{940.} C4CO2DBCO3 + HO2 = C4CO2DCO3H : KAPHO2*0.56 ; -{941.} C4CO2DBCO3 + HO2 = HO2 + CO + C33CO + OH : KAPHO2*0.44 ; -{942.} C4CO2DBCO3 + NO = HO2 + CO + C33CO + NO2 : KAPNO ; -{943.} C4CO2DBCO3 + NO2 = C4CO2DBPAN : KFPAN ; -{944.} C4CO2DBCO3 + NO3 = HO2 + CO + C33CO + NO2 : KRO2NO3*1.74 ; -{945.} C4CO2DBCO3 = HO2 + CO + C33CO : 1.00D-11*RO2 ; -{946.} C5COOHCO3H + OH = C5CO2OHCO3 : 8.01D-11 ; -{947.} C5COOHCO3H = HOCOC4DIAL + HO2 + CO + OH : J(41) ; -{948.} C5CO2OHPAN + OH = HOCOC4DIAL + CO + CO + NO2 : 7.66D-11 ; -{949.} C5CO2OHPAN = C5CO2OHCO3 + NO2 : KBPAN ; -{950.} CO235C6OOH + OH = CO235C6O2 : 1.01D-11 ; -{951.} CO235C6OOH = CO235C6O + OH : J(41)+J(35) ; -{952.} CO235C6O = CO23C4CO3 + HCHO : KDEC ; -{953.} CO235C5CHO + NO3 = CO23C4CO3 + CO + HNO3 : KNO3AL*5.5 ; -{954.} CO235C5CHO + OH = CO23C4CO3 + CO : 1.33D-11 ; -{955.} CO235C5CHO = CO23C4CO3 + CO + HO2 : J(34) ; -{956.} C4CODIAL + NO3 = C312COCO3 + HNO3 : 2*KNO3AL*4.0 ; -{957.} C4CODIAL + OH = C312COCO3 : 3.39D-11 ; -{958.} C4CODIAL = CHOCOCH2O2 + HO2 + CO : J(15) ; -{959.} C4CODIAL = HCOCH2CO3 + HO2 + CO : J(34) ; -{960.} C716OOH + OH = CO235C6CHO + OH : 1.20D-10 ; -{961.} C716OOH = C716O + OH : J(41)+J(15) ; -{962.} C716O = CO13C4CHO + CH3CO3 : KDEC ; -{963.} NC71CO + OH = NC72O2 : 1.25D-12 ; -{964.} NC71CO = CO235C6CO3 + NO2 : J(55) ; -{965.} C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; -{966.} C812O2 + NO = C812O + NO2 : KRO2NO ; -{967.} C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; -{968.} C812O2 = C812O : 9.20D-14*RO2*0.7 ; -{969.} C812O2 = C812OH : 9.20D-14*RO2*0.3 ; -{970.} C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; -{971.} C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; -{972.} C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; -{973.} C721CO3 + NO = C721O2 + NO2 : KAPNO ; -{974.} C721CO3 + NO2 = C721PAN : KFPAN ; -{975.} C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; -{976.} C721CO3 = C721O2 : 1.00D-11*RO2*0.7 ; -{977.} C721CO3 = NORPINIC : 1.00D-11*RO2*0.3 ; -{978.} C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; -{979.} C721O2 + NO = C721O + NO2 : KRO2NO ; -{980.} C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; -{981.} C721O2 = C721O : 1.30D-12*RO2 ; -{982.} C810OOH + OH = C810O2 : 8.35D-11 ; -{983.} C810OOH = C810O + OH : J(41)+J(15) ; -{984.} C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96D-11 ; -{985.} C810NO3 = C810O + NO2 : J(55)+J(15) ; -{986.} C810O = CH3COCH3 + C514O2 : 2.70D+14*EXP(-6643/TEMP) ; -{987.} C810OH + OH = C810O : 8.00D-11 ; -{988.} C810OH = C810O + HO2 : J(15) ; -{989.} HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; -{990.} HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; -{991.} HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; -{992.} HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; -{993.} HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; -{994.} HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{995.} HCOCH2CO3 = HCOCH2CO2H : 1.00D-11*0.3*RO2 ; -{996.} HCOCH2CO3 = HCOCH2O2 : 1.00D-11*0.7*RO2 ; -{997.} C922OOH + OH = C922O2 : 1.51D-11 ; -{998.} C922OOH = C922O + OH : J(41)+J(22) ; -{999.} C922O = CH3COCH3 + C621O2 : KDEC ; -{1000.} BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; -{1001.} BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; -{1002.} BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; -{1003.} BIACETO2 = BIACETO : 2.00D-12*0.6*RO2 ; -{1004.} BIACETO2 = BIACETOH : 2.00D-12*0.2*RO2 ; -{1005.} BIACETO2 = CO23C3CHO : 2.00D-12*0.2*RO2 ; -{1006.} C614OOH + OH = C614CO + OH : 8.69D-11 ; -{1007.} C614OOH = C614O + OH : J(41)+J(35) ; -{1008.} C614NO3 + OH = C614CO + NO2 : 71.11D-12 ; -{1009.} C614NO3 = C614O + NO2 : J(35) ; -{1010.} C614O = CO23C4CHO + HCHO + HO2 : KDEC ; -{1011.} C614OH + OH = C614CO + HO2 : 3.78D-11 ; -{1012.} C614OH = C614O + HO2 : J(35) ; -{1013.} C511OOH + OH = C511O2 : 7.49D-11 ; -{1014.} C511OOH = C511O + OH : J(41)+J(15) ; -{1015.} C511O = CH3CO3 + HCOCH2CHO : KDEC ; -{1016.} H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; -{1017.} H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; -{1018.} H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; -{1019.} H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; -{1020.} H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; -{1021.} H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; -{1022.} H3C2C4CO3 = H3C2C4CO2H : 1.00D-11*RO2*0.3 ; -{1023.} H3C2C4CO3 = HMVKAO2 : 1.00D-11*RO2*0.7 ; -{1024.} HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; -{1025.} HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; -{1026.} HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; -{1027.} HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; -{1028.} HMVKAO2 = CO2H3CHO : 2.00D-12*0.2*RO2 ; -{1029.} HMVKAO2 = HMVKAO : 2.00D-12*0.6*RO2 ; -{1030.} HMVKAO2 = HO12CO3C4 : 2.00D-12*0.2*RO2 ; -{1031.} C4CO2DCO3H + OH = C4CO2DBCO3 : 3.06D-11 ; -{1032.} C4CO2DCO3H = HO2 + CO + C33CO + OH : J(41)+J(34) ; -{1033.} C4CO2DBPAN + OH = C33CO + CO + NO2 : 2.74D-11 ; -{1034.} C4CO2DBPAN = C4CO2DBCO3 + NO2 : KBPAN ; -{1035.} CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; -{1036.} CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; -{1037.} CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; -{1038.} CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; -{1039.} CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; -{1040.} CO23C4CO3 = BIACETO2 : 1.00D-11*RO2 ; -{1041.} C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; -{1042.} C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; -{1043.} C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; -{1044.} C312COCO3 + NO2 = C312COPAN : KFPAN ; -{1045.} C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{1046.} C312COCO3 = CHOCOCH2O2 : 1.00D-11*RO2 ; -{1047.} CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; -{1048.} CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; -{1049.} CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; -{1050.} CHOCOCH2O2 = CHOCOCH2O : 2.00D-12*RO2 ; -{1051.} NC72O2 + HO2 = NC72OOH : KRO2HO2*0.820 ; -{1052.} NC72O2 + NO = NC72O + NO2 : KRO2NO ; -{1053.} NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; -{1054.} NC72O2 = NC72O : 8.80D-13*RO2 ; -{1055.} C812OOH + OH = C812O2 : 1.09D-11 ; -{1056.} C812OOH = C812O + OH : J(41) ; -{1057.} C812O = C813O2 : KDEC ; -{1058.} C812OH + OH = C812O : 7.42D-12 ; -{1059.} C721CO3H + OH = C721CO3 : 9.65D-12 ; -{1060.} C721CO3H = C721O2 + OH : J(41) ; -{1061.} NORPINIC + OH = C721O2 : 6.57D-12 ; -{1062.} C721PAN + OH = C721OOH + CO + NO2 : 2.96D-12 ; -{1063.} C721PAN = C721CO3 + NO2 : KBPAN ; -{1064.} C721OOH + OH = C721O2 : 1.27D-11 ; -{1065.} C721OOH = C721O + OH : J(41) ; -{1066.} C721O = C722O2 : KDEC ; -{1067.} C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; -{1068.} C514O2 + NO = C514NO3 : KRO2NO*0.129 ; -{1069.} C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; -{1070.} C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; -{1071.} C514O2 = C514O : 2.50D-13*RO2*0.6 ; -{1072.} C514O2 = C514OH : 2.50D-13*RO2*0.2 ; -{1073.} C514O2 = CO13C4CHO : 2.50D-13*RO2*0.2 ; -{1074.} HCOCH2CO2H = HCOCH2O2 + HO2 : J(15) ; -{1075.} OH + HCOCH2CO2H = HCOCH2O2 : 2.14D-11 ; -{1076.} HCOCH2CO3H = HCOCH2O2 + OH : J(41)+J(15) ; -{1077.} OH + HCOCH2CO3H = HCOCH2CO3 : 2.49D-11 ; -{1078.} C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; -{1079.} OH + C3PAN2 = GLYOX + CO + NO2 : 2.10D-11 ; -{1080.} C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; -{1081.} C621O2 + NO = C621O + NO2 : KRO2NO ; -{1082.} C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; -{1083.} C621O2 = C621O : 8.80D-13*RO2 ; -{1084.} BIACETOOH = BIACETO + OH : J(41)+J(35) ; -{1085.} OH + BIACETOOH = BIACETO2 : 1.90D-12*EXP(190/TEMP) ; -{1086.} OH + BIACETOOH = CO23C3CHO + OH : 5.99D-12 ; -{1087.} BIACETO = CH3CO3 + HCHO + CO : KDEC ; -{1088.} BIACETOH = CH3CO3 + HOCH2CO3 : J(35) ; -{1089.} OH + BIACETOH = CO23C3CHO + HO2 : 2.69D-12 ; -{1090.} CO23C3CHO = CH3CO3 + CO + CO + HO2 : J(34) ; -{1091.} CO23C3CHO = CH3CO3 + HCOCO : J(35) ; -{1092.} NO3 + CO23C3CHO = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; -{1093.} OH + CO23C3CHO = CH3CO3 + CO + CO : 1.23D-11 ; -{1094.} CO23C4CHO = BIACETO2 + HO2 + CO : J(15) ; -{1095.} CO23C4CHO = CH3CO3 + HCOCH2CO3 : J(35) ; -{1096.} NO3 + CO23C4CHO = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -{1097.} OH + CO23C4CHO = CO23C4CO3 : 6.65D-11 ; -{1098.} HCOCH2CHO = HCOCH2O2 + HO2 + CO : J(15)*2 ; -{1099.} NO3 + HCOCH2CHO = HCOCH2CO3 + HNO3 : 2*KNO3AL*2.4 ; -{1100.} OH + HCOCH2CHO = HCOCH2CO3 : 4.29D-11 ; -{1101.} H3C2C4CO2H + OH = HMVKAO2 : 2.34D-11 ; -{1102.} H3C2C4CO2H = HMVKAO2 + HO2 : J(22) ; -{1103.} H3C2C4CO3H + OH = H3C2C4CO3 : 2.65D-11 ; -{1104.} H3C2C4CO3H = HMVKAO2 + OH : J(41)+J(22) ; -{1105.} H3C2C4PAN + OH = CO2H3CHO + CO + NO2 : 7.60D-12 ; -{1106.} H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; -{1107.} HMVKAOOH = HMVKAO + OH : J(41) ; -{1108.} OH + HMVKAOOH = CO2H3CHO + OH : 5.77D-11 ; -{1109.} HMVKANO3 = HMVKAO + NO2 : J(56)*0.91 ; -{1110.} OH + HMVKANO3 = CO2H3CHO + NO2 : 2.23D-12 ; -{1111.} HMVKAO = MGLYOX + HCHO + HO2 : KDEC ; -{1112.} CO2H3CHO = MGLYOX + CO + HO2 + HO2 : J(15) ; -{1113.} NO3 + CO2H3CHO = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; -{1114.} OH + CO2H3CHO = CO2H3CO3 : 2.45D-11 ; -{1115.} HO12CO3C4 = CH3CO3 + HOCH2CHO + HO2 : J(22) ; -{1116.} OH + HO12CO3C4 = BIACETOH + HO2 : 1.88D-11 ; -{1117.} CO23C4CO3H = BIACETO2 + OH : J(41)+J(15) ; -{1118.} OH + CO23C4CO3H = CO23C4CO3 : 4.23D-12 ; -{1119.} C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; -{1120.} OH + C5PAN9 = CO23C3CHO + CO + NO2 : 3.12D-13 ; -{1121.} C312COCO3H + OH = C312COCO3 : 1.63D-11 ; -{1122.} C312COCO3H = CHOCOCH2O2 + OH : J(41)+J(34) ; -{1123.} C312COPAN + OH = C33CO + CO + NO2 : 1.27D-11 ; -{1124.} C312COPAN = C312COCO3 + NO2 : KBPAN ; -{1125.} ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41D-11 ; -{1126.} ALCOCH2OOH = CHOCOCH2O + OH : J(41)+J(34) ; -{1127.} CHOCOCH2O = HCHO + HCOCO : KDEC ; -{1128.} NC72OOH + OH = NC72O2 : 1.85D-11 ; -{1129.} NC72OOH = NC72O + OH : J(41) ; -{1130.} NC72O = NC61CO3 : KDEC ; -{1131.} C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; -{1132.} C813O2 + NO = C813NO3 : KRO2NO*0.104 ; -{1133.} C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; -{1134.} C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; -{1135.} C813O2 = C813O : 6.70D-15*RO2*0.7 ; -{1136.} C813O2 = C813OH : 6.70D-15*RO2*0.3 ; -{1137.} C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; -{1138.} C722O2 + NO = C722O + NO2 : KRO2NO ; -{1139.} C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; -{1140.} C722O2 = C722O : 6.70D-15*RO2 ; -{1141.} C514OOH + OH = CO13C4CHO + OH : 1.10D-10 ; -{1142.} C514OOH = C514O + OH : J(41)+J(15)*2 ; -{1143.} C514NO3 + OH = CO13C4CHO + NO2 : 4.33D-11 ; -{1144.} C514NO3 = C514O + NO2 : J(54)+J(15)*2 ; -{1145.} C514O = CO13C4CHO + HO2 : 1.80D-14*EXP(-260/TEMP)*O2 ; -{1146.} C514OH + OH = CO13C4CHO + HO2 : 6.99D-11 ; -{1147.} C514OH = C514O + HO2 : J(15)*2 ; -{1148.} C621OOH + OH = C621O2 : 1.00D-10 ; -{1149.} C621OOH = C621O + OH : J(41)+J(22) ; -{1150.} C621O = HCHO + H1C23C4CHO + HO2 : KDEC ; -{1151.} CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; -{1152.} CO2H3CO3 + HO2 = MGLYOX + HO2 + OH : KAPHO2*0.44 ; -{1153.} CO2H3CO3 + NO = MGLYOX + HO2 + NO2 : KAPNO ; -{1154.} CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; -{1155.} CO2H3CO3 + NO3 = MGLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{1156.} CO2H3CO3 = MGLYOX + HO2 : 1.00D-11*RO2 ; -{1157.} NC61CO3 + HO2 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; -{1158.} NC61CO3 + HO2 = NC61CO3H : KAPHO2*0.56 ; -{1159.} NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; -{1160.} NC61CO3 + NO2 = NC6PAN1 : KFPAN ; -{1161.} NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; -{1162.} NC61CO3 = CO235C5CHO + NO2 : 1.00D-11*RO2 ; -{1163.} C813OOH + OH = C813O2 : 1.86D-11 ; -{1164.} C813OOH = C813O + OH : J(41)+J(34) ; -{1165.} C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82D-12 ; -{1166.} C813NO3 = C813O + NO2 : J(55)+J(34) ; -{1167.} C813O = CH3COCH3 + C516O2 : KDEC ; -{1168.} C813OH + OH = C813O : 1.75D-11 ; -{1169.} C813OH = C813O + HO2 : J(34) ; -{1170.} C722OOH + OH = C722O2 : 3.31D-11 ; -{1171.} C722OOH = C722O + OH : J(41) ; -{1172.} C722O = CH3COCH3 + C44O2 : KDEC ; -{1173.} H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; -{1174.} H1C23C4CHO + OH = H1C23C4CO3 : 2.37D-11 ; -{1175.} H1C23C4CHO = H1C23C4O2 + CO + HO2 : J(15) ; -{1176.} H1C23C4CHO = HCOCH2CO3 + HOCH2CO3 : J(35) ; -{1177.} CO2H3CO3H = CH3CO3 + HO2 + HCOCO3H : J(22) ; -{1178.} CO2H3CO3H = MGLYOX + HO2 + OH : J(41) ; -{1179.} OH + CO2H3CO3H = CO2H3CO3 : 7.34D-12 ; -{1180.} C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; -{1181.} OH + C4PAN6 = MGLYOX + CO + NO2 : 3.74D-12 ; -{1182.} NC61CO3H + OH = NC61CO3 : 1.68D-11 ; -{1183.} NC61CO3H = CO235C5CHO + NO2 + OH : J(41) ; -{1184.} NC6PAN1 + OH = CO235C5CHO + CO + NO2 + NO2 : 1.32D-11 ; -{1185.} NC6PAN1 = NC61CO3 + NO2 : KBPAN ; -{1186.} CO13C3CO2H + OH = HCOCH2CO3 : 6.69D-11 ; -{1187.} CO13C3CO2H = HCOCH2CO3 + HO2 : J(34)+J(15) ; -{1188.} C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; -{1189.} C516O2 + NO = C516O + NO2 : KRO2NO ; -{1190.} C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; -{1191.} C516O2 = C516O : 8.8D-13*RO2 ; -{1192.} C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; -{1193.} C44O2 + NO = C44O + NO2 : KRO2NO ; -{1194.} C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; -{1195.} C44O2 = C44O : 8.80D-13*RO2 ; -{1196.} H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; -{1197.} H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; -{1198.} H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; -{1199.} H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; -{1200.} H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; -{1201.} H1C23C4CO3 = H1C23C4O2 : 1.00D-11*RO2 ; -{1202.} H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; -{1203.} H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; -{1204.} H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; -{1205.} H1C23C4O2 = H1C23C4O : 2.00D-12*RO2 ; -{1206.} C516OOH = C516O + OH : J(22)+J(41) ; -{1207.} OH + C516OOH = C516O2 + OH : 3.38D-11 ; -{1208.} C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; -{1209.} C44OOH + OH = C44O2 : 7.46D-11 ; -{1210.} C44OOH = C44O + OH : J(41) ; -{1211.} C44O = HCOCH2CHO + HO2 : KDEC ; -{1212.} HC23C4CO3H + OH = H1C23C4CO3 : 6.55D-12 ; -{1213.} HC23C4CO3H = H1C23C4O2 + OH : J(41)+J(35) ; -{1214.} H1C23C4PAN + OH = H1CO23CHO + CO + NO2 : 2.92D-12 ; -{1215.} H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; -{1216.} H1C23C4OOH + OH = H1C23C4O2 : 9.61D-12 ; -{1217.} H1C23C4OOH = H1C23C4O + OH : J(41)+J(35) ; -{1218.} H1C23C4O = HCHO + CO + HOCH2CO3 : KDEC ; -{1219.} H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44D-11 ; -{1220.} H1CO23CHO = CO + CO + HOCH2CO3 + HO2 : J(34)+J(35) ; -# MCM finished -# PRAM (for alpha-pinene and benzene) starts -# Benzene HOM CHEMISTRY -{1.} BZBIPERO2 = BZo_RO2_O7 : 0.32 ; -{2.} BZBIPERO = BZeo_RO2_O6 : 0.1*KDEC ; -{3.} BZBIPERO2 = C5_RO2_O6 + CO : 0.022 ; -{4.} BZEMUCO2 = BZeo_RO2_O8 : 0.07 ; -{5.} BZEMUCO2 = C5_RO2_O7 + CO: 0.25 ; -{6.} PHENO2 = BZeo_RO2_O8 : 0.07 ; -{7.} PHENO2 = C5_RO2_O7 + CO: 0.25 ; - -#Autoxidation: RO2 -> H-shift + O2 addition -> RO2 -{8.} BZo_RO2_O7 = BZo_RO2_O9 : 1.5; -{9.} BZo_RO2_O9 = BZo_RO2_O11 : 0.45; -{10.} BZeo_RO2_O6 = BZeo_RO2_O8 : 0.1; -{11.} BZeo_RO2_O8 = BZeo_RO2_O10 : 0.01; - - - -#Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 -{12.} BZo_RO2_O7 + NO = BZo_O5_NO3 : KRO2NO*0.009 ; -{13.} BZo_RO2_O9 + NO = BZo_O7_NO3 : KRO2NO*0.005 ; -{14.} BZo_RO2_O11 + NO = BZo_O9_NO3 : KRO2NO*0.12 ; -{15.} BZeo_RO2_O6 + NO = BZeo_O4_NO3 : KRO2NO*0.002 ; -{16.} BZeo_RO2_O8 + NO = BZeo_O6_NO3 : KRO2NO*0.006 ; -{17.} BZeo_RO2_O10 + NO = BZeo_O8_NO3 : KRO2NO*0.01 ; -{18.} C5_RO2_O6 + NO = C5e_O4_NO3 : KRO2NO*0.04 ; -{19.} C5_RO2_O7 + NO = C5_O5_NO3 : KRO2NO*0.004 ; -{20.} C5_RO2_O8 + NO = C5e_O6_NO3 : KRO2NO*0.008 ; -{21.} C5_RO2_O9 + NO = C5_O7_NO3 : KRO2NO*0.02 ; -{22.} C5_RO2_O10 + NO = C5e_O8_NO3 : KRO2NO*0.02 ; - -#Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO ( + NO2?!) -# simply replace "2" in the name to get back to the old equations -{23.} BZo_RO2_O7 + NO = BZo2_RO_O6 + NO2 : KRO2NO*0.897 ; -{24.} BZo_RO2_O9 + NO = BZo2_RO_O8 + NO2 : KRO2NO*0.978 ; -{25.} BZo_RO2_O11 + NO = BZo2_RO_O10 + NO2 : KRO2NO*0.93 ; -{26.} BZeo_RO2_O6 + NO = BZeo2_RO_O5 + NO2 : KRO2NO*0.898 ; -{27.} BZeo_RO2_O8 + NO = BZeo2_RO_O7 + NO2 : KRO2NO*0.894 ; -{28.} BZeo_RO2_O10 + NO = BZeo2_RO_O9 + NO2 : KRO2NO*0.59 ; -{xx.} C5_RO2_O6 + NO = C5_RO_O5 + NO2 : KRO2NO*0.96 ; -{xx.} C5_RO2_O7 + NO = C5_RO_O6 + NO2 : KRO2NO*0.998 ; -{xx.} C5_RO2_O8 + NO = C5_RO_O7 + NO2 : KRO2NO*0.996 ; -{xx.} C5_RO2_O9 + NO = C5_RO_O8 + NO2 : KRO2NO*0.98 ; -{xx.} C5_RO2_O10 + NO = C5_RO_O9 + NO2 : KRO2NO*0.98 ; - -#RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo2_RO_O6 = BZeo_RO2_O8 : KDEC*0.90 ; -{866.} BZo2_RO_O8 = BZeo_RO2_O10 : KDEC*0.85 ; -{867.} BZeo2_RO_O5 = BZo_RO2_O7 : KDEC*0.90 ; -{868.} BZeo2_RO_O7 = BZo_RO2_O9 : KDEC*0.90 ; -{869.} BZeo2_RO_O9 = BZo_RO2_O11 : KDEC*0.40 ; -{xxx.} C5_RO_O5 = C5_RO2_O7 : KDEC*0.90 ; -{xxx.} C5_RO_O6 = C5_RO2_O8 : KDEC*0.90 ; -{xxx.} C5_RO_O7 = C5_RO2_O9 : KDEC*0.85 ; -{xxx.} C5_RO_O8 = C5_RO2_O10 : KDEC*0.70 ; - -#Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo2_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.05 ; -{871.} BZo2_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.10 ; -{872.} BZo2_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.60 ; -{872.} BZo2_RO_O10 = BZo_RCO_O8_O + HO2 : KDEC*0.35 ; -{873.} BZeo2_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.05 ; -{874.} BZeo2_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.05 ; -{875.} BZeo2_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.55 ; -{xxx.} C5_RO_O5 = C5e_O4_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = C5_O5_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = C5e_O6_O + HO2 : KDEC*0.10 ; -{xxx.} C5_RO_O8 = C5_O7_O + HO2 : KDEC*0.25 ; -{xxx.} C5_RO_O9 = C5e_O8_O + HO2 : KDEC*0.50 ; -{xxx.} C5_RO_O9 = C5_O7_O + HO2 : KDEC*0.45 ; - - -#RO fragmentation: RO -> fragdummy -{876.} BZo2_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{877.} BZo2_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{878.} BZo2_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{879.} BZeo2_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{880.} BZeo2_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{881.} BZeo2_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O5 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O8 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O9 = MALDIAL + CO + HO2 : KDEC*0.05 ; - - - - - - - -#Peroxy radicals reacting with NO to form RCHO: -> RO2 + NO -> RCHO + NO2 + HO2 -#more detailed RO2 + NO -> RO + NO2; fast addition of O2 then: RCHO + HO2 -{29.} BZo_RO2_O7 + NO = BZo_O5_O + NO2 + HO2 : KRO2NO*0.1 ; -{30.} BZo_RO2_O9 + NO = BZo_O7_O + NO2 + HO2 : KRO2NO*0.02 ; -{31.} BZo_RO2_O11 + NO = BZo_O9_O + NO2 + HO2 : KRO2NO*0.03 ; -{32.} BZeo_RO2_O6 + NO = BZeo_O4_O + NO2 + HO2 : KRO2NO*0.1 ; -{33.} BZeo_RO2_O8 + NO = BZeo_O6_O + NO2 + HO2 : KRO2NO*0.1 ; -{34.} BZeo_RO2_O10 + NO = BZeo_O8_O + NO2 + HO2 : KRO2NO*0.4 ; - -#Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH -{35.} BZo_RO2_O7 + HO2 = BZo_O5_OOH : KRO2HO2*0.77*0.01 ; -{36.} BZo_RO2_O9 + HO2 = BZo_O7_OOH : KRO2HO2*0.77*0.06 ; -{37.} BZo_RO2_O11 + HO2 = BZo_O9_OOH : KRO2HO2*0.77*0.2 ; -{38.} BZeo_RO2_O6 + HO2 = BZeo_O4_OOH : KRO2HO2*0.77*0.6 ; -{39.} BZeo_RO2_O8 + HO2 = BZeo_O6_OOH : KRO2HO2*0.77*0.04 ; -{40.} BZeo_RO2_O10 + HO2 = BZeo_O8_OOH : KRO2HO2*0.77*0.55 ; -{41.} C5_RO2_O6 + HO2 = C5e_O4_OOH : KRO2HO2*0.706*0.005 ; -{42.} C5_RO2_O7 + HO2 = C5_O5_OOH : KRO2HO2*0.706*0.3 ; -{43.} C5_RO2_O8 + HO2 = C5e_O6_OOH : KRO2HO2*0.706*0.6 ; -{44.} C5_RO2_O9 + HO2 = C5_O7_OOH : KRO2HO2*0.706*0.1 ; -{45.} C5_RO2_O10 + HO2 = C5e_O8_OOH : KRO2HO2*0.706*0.6 ; - -#RO2 reacting with sum of RO2s forming alkoxy radical by O removal: -#RO2* + sum(RO2) -> RO* -{46.} BZo_RO2_O7 = BZo_RO_O6 : RO2*2.62e-11*0.6*0.4; -{47.} BZo_RO2_O9 = BZo_RO_O8 : RO2*5.38e-11*0.6*0.4; -{48.} BZo_RO2_O11 = BZo_RO_O10 : RO2*8.14e-11*0.6*0.4; -{49.} BZeo_RO2_O6 = BZeo_RO_O5 : RO2*1.24e-11*0.6*0.4; -{50.} BZeo_RO2_O8 = BZeo_RO_O7 : RO2*4e-11*0.6*0.4; -{51.} BZeo_RO2_O10 = BZeo_RO_O9 : RO2*6.76e-11*0.6*0.4; - - - -#RO2 reacting with HO2 forming RO + O2 + OH: -#RO2* + HO2 -> RO* + O2 + OH -{52.} BZo_RO2_O7 + HO2 = BZo_RO_O6 + OH : KRO2HO2*0.99*0.77; -{53.} BZo_RO2_O9 + HO2 = BZo_RO_O8 + OH: KRO2HO2*0.92*0.77; -{54.} BZo_RO2_O11 + HO2 = BZo_RO_O10 + OH: KRO2HO2*0.85*0.77; -{55.} BZeo_RO2_O6 + HO2 = BZeo_RO_O5 + OH: KRO2HO2*0.4*0.77; -{56.} BZeo_RO2_O8 + HO2 = BZeo_RO_O7 + OH: KRO2HO2*0.98*0.77; -{57.} BZeo_RO2_O10 + HO2 = BZeo_RO_O9 + OH: KRO2HO2*0.45*0.77; -{58.} C5_RO2_O6 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.995*0.77; -{59.} C5_RO2_O7 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{60.} C5_RO2_O8 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{61.} C5_RO2_O9 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.9*0.77; -{62.} C5_RO2_O10 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; - -#RO2 reacting with sum of RO2s forming R=O by OH removal: -#RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) -{63.} BZo_RO2_O7 = BZo_O5_O : RO2*2.62e-11*0.2*0.4; -{64.} BZo_RO2_O9 = BZo_O7_O : RO2*5.38e-11*0.2*0.4; -{65.} BZo_RO2_O11 = BZo_O9_O : RO2*8.14e-11*0.2*0.4; -{66.} BZeo_RO2_O6 = BZeo_O4_O : RO2*1.24e-11*0.2*0.4; -{67.} BZeo_RO2_O8 = BZeo_O6_O : RO2*4e-11*0.2*0.4; -{68.} BZeo_RO2_O10 = BZeo_O8_O : RO2*6.76e-11*0.2*0.4; -{69.} C5_RO2_O6 = C5e_O4_O : RO2*2.97e-11*0.2*0.4; -{70.} C5_RO2_O7 = C5_O5_O : RO2*4.34e-11*0.2*0.4; -{71.} C5_RO2_O8 = C5e_O6_O : RO2*5.72e-11*0.2*0.4; -{72.} C5_RO2_O9 = C5_O7_O : RO2*7.1e-11*0.2*0.4; -{73.} C5_RO2_O10 = C5e_O8_O : RO2*8.48e-11*0.2*0.4; - -#RO2 reacting with sum of RO2s forming ROH by O removal and H addition: -#RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) -{74.} BZo_RO2_O7 = BZo_O4_2OH : RO2*2.62e-11*0.21*0.4; -{75.} BZo_RO2_O9 = BZo_O6_2OH : RO2*5.38e-11*0.21*0.4; -{76.} BZo_RO2_O11 = BZo_O8_2OH : RO2*8.14e-11*0.21*0.4; -{77.} BZeo_RO2_O6 = BZeo_O3_2OH : RO2*1.24e-11*0.21*0.4; -{78.} BZeo_RO2_O8 = BZeo_O5_2OH : RO2*4e-11*0.21*0.4; -{79.} BZeo_RO2_O10 = BZeo_O7_2OH : RO2*6.76e-11*0.21*0.4; -{80.} C5_RO2_O6 = C5e_O3_2OH : RO2*2.97e-11*0.21*0.4; -{81.} C5_RO2_O7 = C5_O4_2OH : RO2*4.34e-11*0.21*0.4; -{82.} C5_RO2_O8 = C5e_O5_2OH : RO2*5.72e-11*0.21*0.4; -{83.} C5_RO2_O9 = C5_O6_2OH : RO2*7.1e-11*0.21*0.4; -{84.} C5_RO2_O10 = C5e_O7_2OH : RO2*8.48e-11*0.21*0.4; - -#RO2 dimer formation: RO2 + RO2" -> ROOR" -# ROOR formation: BZo_RO2_O7 -{85.} BZo_RO2_O7 + BZo_RO2_O7 = BZoO6_BZoO6 : 4.17e-11*1.0 ; -{86.} BZo_RO2_O7 + BZo_RO2_O9 = BZoO6_BZoO8 : 1.e-10*1.0 ; -{87.} BZo_RO2_O7 + BZo_RO2_O11 = BZoO6_BZoO10 : 9.69e-11*1.0 ; -{88.} BZo_RO2_O7 + BZeo_RO2_O6 = BZoO6_BZeoO5 : 2.79e-11*1.0 ; -{89.} BZo_RO2_O7 + BZeo_RO2_O8 = BZoO6_BZeoO7 : 5.55e-11*1.0 ; -{90.} BZo_RO2_O7 + BZeo_RO2_O10 = BZoO6_BZeoO9 : 8.31e-11*1.0 ; -{91.} BZo_RO2_O7 + C5_RO2_O6 = BZoO6_C5eO5 : 4.51e-11*1.0 ; -{92.} BZo_RO2_O7 + C5_RO2_O7 = BZoO6_C5O6 : 5.89e-11*1.0 ; -{93.} BZo_RO2_O7 + C5_RO2_O8 = BZoO6_C5eO7 : 7.27e-11*1.0 ; -{94.} BZo_RO2_O7 + C5_RO2_O9 = BZoO6_C5O8 : 8.65e-11*1.0 ; -{95.} BZo_RO2_O7 + C5_RO2_O10 = BZoO6_C5eO9 : 1e-10*1.0 ; -{96.} BZo_RO2_O7 + BZBIPERO2 = BZoO6_BZBI : 1.41e-11*0.15 ; -{97.} BZo_RO2_O7 + BZEMUCCO3 = BZoO6_BZMUa : 1.24e-11*1.0 ; -{98.} BZo_RO2_O7 + BZEMUCO2 = BZoO6_BZMUb : 2.79e-11*1.0 ; -{99.} BZo_RO2_O7 + C5DIALO2 = BZoO6_C5DI : 3e-13*1.0 ; -{100.} BZo_RO2_O7 + NPHENO2 = BZoO6_NPHa : 6.67e-11*1.0 ; -{101.} BZo_RO2_O7 + PHENO2 = BZoO6_PHEN : 2.79e-11*1.0 ; -{102.} BZo_RO2_O7 + MALDIALCO3 = BZoO6_MALa : 3e-13*1.0 ; -{103.} BZo_RO2_O7 + EPXDLCO3 = BZoO6_EPX : 3e-13*1.0 ; -{104.} BZo_RO2_O7 + C3DIALO2 = BZoO6_C3DI : 3e-13*1.0 ; -{105.} BZo_RO2_O7 + MALDIALO2 = BZoO6_MALb : 3e-13*1.0 ; -{106.} BZo_RO2_O7 + C6H5O2 = BZoO6_C6a : 3e-13*1.0 ; -{107.} BZo_RO2_O7 + NBZFUO2 = BZoO6_NBZa : 3.05e-11*1.0 ; -{108.} BZo_RO2_O7 + BZFUO2 = BZoO6_BZFU : 3e-13*1.0 ; -{109.} BZo_RO2_O7 + HCOCOHCO3 = BZoO6_C3a : 3e-13*1.0 ; -{110.} BZo_RO2_O7 + CATEC1O2 = BZoO6_CATE : 3e-13*1.0 ; -{111.} BZo_RO2_O7 + HCOCO3 = BZoO6_C2a : 3e-13*1.0 ; -{112.} BZo_RO2_O7 + HCOCH2O2 = BZoO6_C2b : 3e-13*1.0 ; -{113.} BZo_RO2_O7 + NPHEN1O2 = BZoO6_NPHb : 9.78e-12*1.0 ; -{114.} BZo_RO2_O7 + NNCATECO2 = BZoO6_NNC : 1e-10*1.0 ; -{115.} BZo_RO2_O7 + NCATECO2 = BZoO6_NCAT : 8.05e-11*1.0 ; -{116.} BZo_RO2_O7 + NBZQO2 = BZoO6_NBZb : 5.12e-11*1.0 ; -{117.} BZo_RO2_O7 + PBZQO2 = BZoO6_PBZ : 1.24e-11*1.0 ; -{118.} BZo_RO2_O7 + MALANHYO2 = BZoO6_MALc : 3.75e-12*1.0 ; -{119.} BZo_RO2_O7 + NDNPHENO2 = BZoO6_NDN : 1e-10*1.0 ; -{120.} BZo_RO2_O7 + DNPHENO2 = BZoO6_DNP : 1e-10*1.0 ; -{121.} BZo_RO2_O7 + HOCH2CO3 = BZoO6_C2c : 3e-13*1.0 ; -{122.} BZo_RO2_O7 + C5CO2OHCO3 = BZoO6_C5a : 2.62e-11*1.0 ; -{123.} BZo_RO2_O7 + C4CO2DBCO3 = BZoO6_C4a : 3e-13*1.0 ; -# ROOR formation: BZo_RO2_O9 -{124.} BZo_RO2_O9 + BZo_RO2_O9 = BZoO8_BZoO8 : 9.69e-11*1.0 ; -{125.} BZo_RO2_O9 + BZo_RO2_O11 = BZoO8_BZoO10 : 1e-10*1.0 ; -{126.} BZo_RO2_O9 + BZeo_RO2_O6 = BZoO8_BZeoO5 : 5.55e-11*1.0 ; -{127.} BZo_RO2_O9 + BZeo_RO2_O8 = BZoO8_BZeoO7 : 8.31e-11*1.0 ; -{128.} BZo_RO2_O9 + BZeo_RO2_O10 = BZoO8_BZeoO9 : 1e-10*1.0 ; -{129.} BZo_RO2_O9 + C5_RO2_O6 = BZoO8_C5eO5 : 7.27e-11*1.0 ; -{130.} BZo_RO2_O9 + C5_RO2_O7 = BZoO8_C5O6 : 8.65e-11*1.0 ; -{131.} BZo_RO2_O9 + C5_RO2_O8 = BZoO8_C5eO7 : 1e-10*1.0 ; -{132.} BZo_RO2_O9 + C5_RO2_O9 = BZoO8_C5O8 : 1e-10*1.0 ; -{133.} BZo_RO2_O9 + C5_RO2_O10 = BZoO8_C5eO9 : 1e-10*1.0 ; -{134.} BZo_RO2_O9 + BZBIPERO2 = BZoO8_BZBI : 4.17e-11*0.5 ; -{135.} BZo_RO2_O9 + BZEMUCCO3 = BZoO8_BZMUa : 4e-11*1.0 ; -{136.} BZo_RO2_O9 + BZEMUCO2 = BZoO8_BZMUb : 5.55e-11*1.0 ; -{137.} BZo_RO2_O9 + C5DIALO2 = BZoO8_C5DI : 1.58e-11*1.0 ; -{138.} BZo_RO2_O9 + NPHENO2 = BZoO8_NPHa : 9.43e-11*1.0 ; -{139.} BZo_RO2_O9 + PHENO2 = BZoO8_PHEN : 5.55e-11*1.0 ; -{140.} BZo_RO2_O9 + MALDIALCO3 = BZoO8_MALa : 3.75e-12*1.0 ; -{141.} BZo_RO2_O9 + EPXDLCO3 = BZoO8_EPX : 1.75e-11*1.0 ; -{142.} BZo_RO2_O9 + C3DIALO2 = BZoO8_C3DI : 3e-13*1.0 ; -{143.} BZo_RO2_O9 + MALDIALO2 = BZoO8_MALb : 1.93e-11*1.0 ; -{144.} BZo_RO2_O9 + C6H5O2 = BZoO8_C6a : 3e-13*1.0 ; -{145.} BZo_RO2_O9 + NBZFUO2 = BZoO8_NBZa : 5.81e-11*1.0 ; -{146.} BZo_RO2_O9 + BZFUO2 = BZoO8_BZFU : 1.93e-11*1.0 ; -{147.} BZo_RO2_O9 + HCOCOHCO3 = BZoO8_C3a : 7.2e-12*1.0 ; -{148.} BZo_RO2_O9 + CATEC1O2 = BZoO8_CATE : 1.24e-11*1.0 ; -{149.} BZo_RO2_O9 + HCOCO3 = BZoO8_C2a : 3e-13*1.0 ; -{150.} BZo_RO2_O9 + HCOCH2O2 = BZoO8_C2b : 3e-13*1.0 ; -{151.} BZo_RO2_O9 + NPHEN1O2 = BZoO8_NPHb : 3.74e-11*1.0 ; -{152.} BZo_RO2_O9 + NNCATECO2 = BZoO8_NNC : 1e-10*1.0 ; -{153.} BZo_RO2_O9 + NCATECO2 = BZoO8_NCAT : 1e-10*1.0 ; -{154.} BZo_RO2_O9 + NBZQO2 = BZoO8_NBZb : 7.87e-11*1.0 ; -{155.} BZo_RO2_O9 + PBZQO2 = BZoO8_PBZ : 4e-11*1.0 ; -{156.} BZo_RO2_O9 + MALANHYO2 = BZoO8_MALc : 3.13e-11*1.0 ; -{157.} BZo_RO2_O9 + NDNPHENO2 = BZoO8_NDN : 1e-10*1.0 ; -{158.} BZo_RO2_O9 + DNPHENO2 = BZoO8_DNP : 1e-10*1.0 ; -{159.} BZo_RO2_O9 + HOCH2CO3 = BZoO8_C2c : 3e-13*1.0 ; -{160.} BZo_RO2_O9 + C5CO2OHCO3 = BZoO8_C5a : 5.37e-11*1.0 ; -{161.} BZo_RO2_O9 + C4CO2DBCO3 = BZoO8_C4a : 2.79e-11*1.0 ; -# ROOR formation: BZo_RO2_O11 -{162.} BZo_RO2_O11 + BZo_RO2_O11 = BZoO10_BZoO10 : 1e-10*1.0 ; -{163.} BZo_RO2_O11 + BZeo_RO2_O6 = BZoO10_BZeoO5 : 8.31e-11*1.0 ; -{164.} BZo_RO2_O11 + BZeo_RO2_O8 = BZoO10_BZeoO7 : 1e-10*1.0 ; -{165.} BZo_RO2_O11 + BZeo_RO2_O10 = BZoO10_BZeoO9 : 1e-10*1.0 ; -{166.} BZo_RO2_O11 + C5_RO2_O6 = BZoO10_C5eO5 : 1e-10*1.0 ; -{167.} BZo_RO2_O11 + C5_RO2_O7 = BZoO10_C5O6 : 1e-10*1.0 ; -{168.} BZo_RO2_O11 + C5_RO2_O8 = BZoO10_C5eO7 : 1e-10*1.0 ; -{169.} BZo_RO2_O11 + C5_RO2_O9 = BZoO10_C5O8 : 1e-10*1.0 ; -{170.} BZo_RO2_O11 + C5_RO2_O10 = BZoO10_C5eO9 : 1e-10*1.0 ; -{171.} BZo_RO2_O11 + BZBIPERO2 = BZoO10_BZBI : 1.e-10*1.0 ; -{172.} BZo_RO2_O11 + BZEMUCCO3 = BZoO10_BZMUa : 6.75e-11*1.0 ; -{173.} BZo_RO2_O11 + BZEMUCO2 = BZoO10_BZMUb : 8.31e-11*1.0 ; -{174.} BZo_RO2_O11 + C5DIALO2 = BZoO10_C5DI : 4.34e-11*1.0 ; -{175.} BZo_RO2_O11 + NPHENO2 = BZoO10_NPHa : 1e-10*1.0 ; -{176.} BZo_RO2_O11 + PHENO2 = BZoO10_PHEN : 8.31e-11*1.0 ; -{177.} BZo_RO2_O11 + MALDIALCO3 = BZoO10_MALa : 3.13e-11*1.0 ; -{178.} BZo_RO2_O11 + EPXDLCO3 = BZoO10_EPX : 4.51e-11*1.0 ; -{179.} BZo_RO2_O11 + C3DIALO2 = BZoO10_C3DI : 2.1e-11*1.0 ; -{180.} BZo_RO2_O11 + MALDIALO2 = BZoO10_MALb : 4.69e-11*1.0 ; -{181.} BZo_RO2_O11 + C6H5O2 = BZoO10_C6a : 2.62e-11*1.0 ; -{182.} BZo_RO2_O11 + NBZFUO2 = BZoO10_NBZa : 8.56e-11*1.0 ; -{183.} BZo_RO2_O11 + BZFUO2 = BZoO10_BZFU : 4.69e-11*1.0 ; -{184.} BZo_RO2_O11 + HCOCOHCO3 = BZoO10_C3a : 3.48e-11*1.0 ; -{185.} BZo_RO2_O11 + CATEC1O2 = BZoO10_CATE : 4e-11*1.0 ; -{186.} BZo_RO2_O11 + HCOCO3 = BZoO10_C2a : 8.92e-12*1.0 ; -{187.} BZo_RO2_O11 + HCOCH2O2 = BZoO10_C2b : 3e-13*1.0 ; -{188.} BZo_RO2_O11 + NPHEN1O2 = BZoO10_NPHb : 6.5e-11*1.0 ; -{189.} BZo_RO2_O11 + NNCATECO2 = BZoO10_NNC : 1e-10*1.0 ; -{190.} BZo_RO2_O11 + NCATECO2 = BZoO10_NCAT : 1e-10*1.0 ; -{191.} BZo_RO2_O11 + NBZQO2 = BZoO10_NBZb : 1e-10*1.0 ; -{192.} BZo_RO2_O11 + PBZQO2 = BZoO10_PBZ : 6.75e-11*1.0 ; -{193.} BZo_RO2_O11 + MALANHYO2 = BZoO10_MALc : 5.89e-11*1.0 ; -{194.} BZo_RO2_O11 + NDNPHENO2 = BZoO10_NDN : 1e-10*1.0 ; -{195.} BZo_RO2_O11 + DNPHENO2 = BZoO10_DNP : 1e-10*1.0 ; -{196.} BZo_RO2_O11 + HOCH2CO3 = BZoO10_C2c : 1.06e-11*1.0 ; -{197.} BZo_RO2_O11 + C5CO2OHCO3 = BZoO10_C5a : 8.13e-11*1.0 ; -{198.} BZo_RO2_O11 + C4CO2DBCO3 = BZoO10_C4a : 5.55e-11*1.0 ; -# ROOR formation: BZeo_RO2_O6 -{199.} BZeo_RO2_O6 + BZeo_RO2_O6 = BZeoO5_BZeoO5 : 1.41e-11*1.0 ; -{200.} BZeo_RO2_O6 + BZeo_RO2_O8 = BZeoO5_BZeoO7 : 4.17e-11*1.0 ; -{201.} BZeo_RO2_O6 + BZeo_RO2_O10 = BZeoO5_BZeoO9 : 1.e-10*1.0 ; -{202.} BZeo_RO2_O6 + C5_RO2_O6 = BZeoO5_C5eO5 : 3.13e-11*1.0 ; -{203.} BZeo_RO2_O6 + C5_RO2_O7 = BZeoO5_C5O6 : 4.51e-11*1.0 ; -{204.} BZeo_RO2_O6 + C5_RO2_O8 = BZeoO5_C5eO7 : 5.89e-11*1.0 ; -{205.} BZeo_RO2_O6 + C5_RO2_O9 = BZeoO5_C5O8 : 7.27e-11*1.0 ; -{206.} BZeo_RO2_O6 + C5_RO2_O10 = BZeoO5_C5eO9 : 8.65e-11*1.0 ; -{207.} BZeo_RO2_O6 + BZBIPERO2 = BZeoO5_BZBI : 3e-13*1.0 ; -{208.} BZeo_RO2_O6 + BZEMUCCO3 = BZeoO5_BZMUa : 3e-13*1.0 ; -{209.} BZeo_RO2_O6 + BZEMUCO2 = BZeoO5_BZMUb : 1.41e-11*1.0 ; -{210.} BZeo_RO2_O6 + C5DIALO2 = BZeoO5_C5DI : 3e-13*1.0 ; -{211.} BZeo_RO2_O6 + NPHENO2 = BZeoO5_NPHa : 5.29e-11*1.0 ; -{212.} BZeo_RO2_O6 + PHENO2 = BZeoO5_PHEN : 1.41e-11*1.0 ; -{213.} BZeo_RO2_O6 + MALDIALCO3 = BZeoO5_MALa : 3e-13*1.0 ; -{214.} BZeo_RO2_O6 + EPXDLCO3 = BZeoO5_EPX : 3e-13*1.0 ; -{215.} BZeo_RO2_O6 + C3DIALO2 = BZeoO5_C3DI : 3e-13*1.0 ; -{216.} BZeo_RO2_O6 + MALDIALO2 = BZeoO5_MALb : 3e-13*1.0 ; -{217.} BZeo_RO2_O6 + C6H5O2 = BZeoO5_C6a : 3e-13*1.0 ; -{218.} BZeo_RO2_O6 + NBZFUO2 = BZeoO5_NBZa : 1.67e-11*1.0 ; -{219.} BZeo_RO2_O6 + BZFUO2 = BZeoO5_BZFU : 3e-13*1.0 ; -{220.} BZeo_RO2_O6 + HCOCOHCO3 = BZeoO5_C3a : 3e-13*1.0 ; -{221.} BZeo_RO2_O6 + CATEC1O2 = BZeoO5_CATE : 3e-13*1.0 ; -{222.} BZeo_RO2_O6 + HCOCO3 = BZeoO5_C2a : 3e-13*1.0 ; -{223.} BZeo_RO2_O6 + HCOCH2O2 = BZeoO5_C2b : 3e-13*1.0 ; -{224.} BZeo_RO2_O6 + NPHEN1O2 = BZeoO5_NPHb : 3e-13*1.0 ; -{225.} BZeo_RO2_O6 + NNCATECO2 = BZeoO5_NNC : 1e-10*1.0 ; -{226.} BZeo_RO2_O6 + NCATECO2 = BZeoO5_NCAT : 6.67e-11*1.0 ; -{227.} BZeo_RO2_O6 + NBZQO2 = BZeoO5_NBZb : 3.74e-11*1.0 ; -{228.} BZeo_RO2_O6 + PBZQO2 = BZeoO5_PBZ : 3e-13*1.0 ; -{229.} BZeo_RO2_O6 + MALANHYO2 = BZeoO5_MALc : 3e-13*1.0 ; -{230.} BZeo_RO2_O6 + NDNPHENO2 = BZeoO5_NDN : 1e-10*1.0 ; -{231.} BZeo_RO2_O6 + DNPHENO2 = BZeoO5_DNP : 9.17e-11*1.0 ; -{232.} BZeo_RO2_O6 + HOCH2CO3 = BZeoO5_C2c : 3e-13*1.0 ; -{233.} BZeo_RO2_O6 + C5CO2OHCO3 = BZeoO5_C5a : 1.24e-11*1.0 ; -{234.} BZeo_RO2_O6 + C4CO2DBCO3 = BZeoO5_C4a : 3e-13*1.0 ; -# ROOR formation: BZeo_RO2_O8 -{235.} BZeo_RO2_O8 + BZeo_RO2_O8 = BZeoO7_BZeoO7 : 1.e-10*1.0 ; -{236.} BZeo_RO2_O8 + BZeo_RO2_O10 = BZeoO7_BZeoO9 : 9.69e-11*1.0 ; -{237.} BZeo_RO2_O8 + C5_RO2_O6 = BZeoO7_C5eO5 : 5.89e-11*1.0 ; -{238.} BZeo_RO2_O8 + C5_RO2_O7 = BZeoO7_C5O6 : 7.27e-11*1.0 ; -{239.} BZeo_RO2_O8 + C5_RO2_O8 = BZeoO7_C5eO7 : 8.65e-11*1.0 ; -{240.} BZeo_RO2_O8 + C5_RO2_O9 = BZeoO7_C5O8 : 1e-10*1.0 ; -{241.} BZeo_RO2_O8 + C5_RO2_O10 = BZeoO7_C5eO9 : 1e-10*1.0 ; -{242.} BZeo_RO2_O8 + BZBIPERO2 = BZeoO7_BZBI : 2.79e-11*0.3 ; -{243.} BZeo_RO2_O8 + BZEMUCCO3 = BZeoO7_BZMUa : 2.62e-11*1.0 ; -{244.} BZeo_RO2_O8 + BZEMUCO2 = BZeoO7_BZMUb : 4.17e-11*1.0 ; -{245.} BZeo_RO2_O8 + C5DIALO2 = BZeoO7_C5DI : 2.02e-12*1.0 ; -{246.} BZeo_RO2_O8 + NPHENO2 = BZeoO7_NPHa : 8.05e-11*1.0 ; -{247.} BZeo_RO2_O8 + PHENO2 = BZeoO7_PHEN : 4.17e-11*1.0 ; -{248.} BZeo_RO2_O8 + MALDIALCO3 = BZeoO7_MALa : 3e-13*1.0 ; -{249.} BZeo_RO2_O8 + EPXDLCO3 = BZeoO7_EPX : 3.75e-12*1.0 ; -{250.} BZeo_RO2_O8 + C3DIALO2 = BZeoO7_C3DI : 3e-13*1.0 ; -{251.} BZeo_RO2_O8 + MALDIALO2 = BZeoO7_MALb : 5.47e-12*1.0 ; -{252.} BZeo_RO2_O8 + C6H5O2 = BZeoO7_C6a : 3e-13*1.0 ; -{253.} BZeo_RO2_O8 + NBZFUO2 = BZeoO7_NBZa : 4.43e-11*1.0 ; -{254.} BZeo_RO2_O8 + BZFUO2 = BZeoO7_BZFU : 5.47e-12*1.0 ; -{255.} BZeo_RO2_O8 + HCOCOHCO3 = BZeoO7_C3a : 3e-13*1.0 ; -{256.} BZeo_RO2_O8 + CATEC1O2 = BZeoO7_CATE : 3e-13*1.0 ; -{257.} BZeo_RO2_O8 + HCOCO3 = BZeoO7_C2a : 3e-13*1.0 ; -{258.} BZeo_RO2_O8 + HCOCH2O2 = BZeoO7_C2b : 3e-13*1.0 ; -{259.} BZeo_RO2_O8 + NPHEN1O2 = BZeoO7_NPHb : 2.36e-11*1.0 ; -{260.} BZeo_RO2_O8 + NNCATECO2 = BZeoO7_NNC : 1e-10*1.0 ; -{261.} BZeo_RO2_O8 + NCATECO2 = BZeoO7_NCAT : 9.43e-11*1.0 ; -{262.} BZeo_RO2_O8 + NBZQO2 = BZeoO7_NBZb : 6.5e-11*1.0 ; -{263.} BZeo_RO2_O8 + PBZQO2 = BZeoO7_PBZ : 2.62e-11*1.0 ; -{264.} BZeo_RO2_O8 + MALANHYO2 = BZeoO7_MALc : 1.75e-11*1.0 ; -{265.} BZeo_RO2_O8 + NDNPHENO2 = BZeoO7_NDN : 1e-10*1.0 ; -{266.} BZeo_RO2_O8 + DNPHENO2 = BZeoO7_DNP : 1e-10*1.0 ; -{267.} BZeo_RO2_O8 + HOCH2CO3 = BZeoO7_C2c : 3e-13*1.0 ; -{268.} BZeo_RO2_O8 + C5CO2OHCO3 = BZeoO7_C5a : 4e-11*1.0 ; -{269.} BZeo_RO2_O8 + C4CO2DBCO3 = BZeoO7_C4a : 1.41e-11*1.0 ; -# ROOR formation: BZeo_RO2_O10 -{270.} BZeo_RO2_O10 + BZeo_RO2_O10 = BZeoO9_BZeoO9 : 1e-10*1.0 ; -{271.} BZeo_RO2_O10 + C5_RO2_O6 = BZeoO9_C5eO5 : 8.65e-11*1.0 ; -{272.} BZeo_RO2_O10 + C5_RO2_O7 = BZeoO9_C5O6 : 1e-10*1.0 ; -{273.} BZeo_RO2_O10 + C5_RO2_O8 = BZeoO9_C5eO7 : 1e-10*1.0 ; -{274.} BZeo_RO2_O10 + C5_RO2_O9 = BZeoO9_C5O8 : 1e-10*1.0 ; -{275.} BZeo_RO2_O10 + C5_RO2_O10 = BZeoO9_C5eO9 : 1e-10*1.0 ; -{276.} BZeo_RO2_O10 + BZBIPERO2 = BZeoO9_BZBI : 5.55e-11*1.0 ; -{277.} BZeo_RO2_O10 + BZEMUCCO3 = BZeoO9_BZMUa : 5.37e-11*1.0 ; -{278.} BZeo_RO2_O10 + BZEMUCO2 = BZeoO9_BZMUb : 1.e-10*1.0 ; -{279.} BZeo_RO2_O10 + C5DIALO2 = BZeoO9_C5DI : 2.96e-11*1.0 ; -{280.} BZeo_RO2_O10 + NPHENO2 = BZeoO9_NPHa : 1e-10*1.0 ; -{281.} BZeo_RO2_O10 + PHENO2 = BZeoO9_PHEN : 1.e-10*1.0 ; -{282.} BZeo_RO2_O10 + MALDIALCO3 = BZeoO9_MALa : 1.75e-11*1.0 ; -{283.} BZeo_RO2_O10 + EPXDLCO3 = BZeoO9_EPX : 3.13e-11*1.0 ; -{284.} BZeo_RO2_O10 + C3DIALO2 = BZeoO9_C3DI : 7.2e-12*1.0 ; -{285.} BZeo_RO2_O10 + MALDIALO2 = BZeoO9_MALb : 3.31e-11*1.0 ; -{286.} BZeo_RO2_O10 + C6H5O2 = BZeoO9_C6a : 1.24e-11*1.0 ; -{287.} BZeo_RO2_O10 + NBZFUO2 = BZeoO9_NBZa : 7.19e-11*1.0 ; -{288.} BZeo_RO2_O10 + BZFUO2 = BZeoO9_BZFU : 3.31e-11*1.0 ; -{289.} BZeo_RO2_O10 + HCOCOHCO3 = BZeoO9_C3a : 2.1e-11*1.0 ; -{290.} BZeo_RO2_O10 + CATEC1O2 = BZeoO9_CATE : 2.62e-11*1.0 ; -{291.} BZeo_RO2_O10 + HCOCO3 = BZeoO9_C2a : 3e-13*1.0 ; -{292.} BZeo_RO2_O10 + HCOCH2O2 = BZeoO9_C2b : 3e-13*1.0 ; -{293.} BZeo_RO2_O10 + NPHEN1O2 = BZeoO9_NPHb : 5.12e-11*1.0 ; -{294.} BZeo_RO2_O10 + NNCATECO2 = BZeoO9_NNC : 1e-10*1.0 ; -{295.} BZeo_RO2_O10 + NCATECO2 = BZeoO9_NCAT : 1e-10*1.0 ; -{296.} BZeo_RO2_O10 + NBZQO2 = BZeoO9_NBZb : 9.25e-11*1.0 ; -{297.} BZeo_RO2_O10 + PBZQO2 = BZeoO9_PBZ : 5.37e-11*1.0 ; -{298.} BZeo_RO2_O10 + MALANHYO2 = BZeoO9_MALc : 4.51e-11*1.0 ; -{299.} BZeo_RO2_O10 + NDNPHENO2 = BZeoO9_NDN : 1e-10*1.0 ; -{300.} BZeo_RO2_O10 + DNPHENO2 = BZeoO9_DNP : 1e-10*1.0 ; -{301.} BZeo_RO2_O10 + HOCH2CO3 = BZeoO9_C2c : 3e-13*1.0 ; -{302.} BZeo_RO2_O10 + C5CO2OHCO3 = BZeoO9_C5a : 6.75e-11*1.0 ; -{303.} BZeo_RO2_O10 + C4CO2DBCO3 = BZeoO9_C4a : 4.17e-11*1.0 ; -# ROOR formation: C5_RO2_O6 -{304.} C5_RO2_O6 + C5_RO2_O6 = C5eO5_C5eO5 : 4.86e-11*1.0 ; -{305.} C5_RO2_O6 + C5_RO2_O7 = C5eO5_C5O6 : 6.24e-11*1.0 ; -{306.} C5_RO2_O6 + C5_RO2_O8 = C5eO5_C5eO7 : 7.62e-11*1.0 ; -{307.} C5_RO2_O6 + C5_RO2_O9 = C5eO5_C5O8 : 9e-11*1.0 ; -{308.} C5_RO2_O6 + C5_RO2_O10 = C5eO5_C5eO9 : 1e-10*1.0 ; -{309.} C5_RO2_O6 + BZBIPERO2 = C5eO5_BZBI : 1.75e-11*1.0 ; -{310.} C5_RO2_O6 + BZEMUCCO3 = C5eO5_BZMUa : 1.58e-11*1.0 ; -{311.} C5_RO2_O6 + BZEMUCO2 = C5eO5_BZMUb : 3.13e-11*1.0 ; -{312.} C5_RO2_O6 + C5DIALO2 = C5eO5_C5DI : 3e-13*1.0 ; -{313.} C5_RO2_O6 + NPHENO2 = C5eO5_NPHa : 7.01e-11*1.0 ; -{314.} C5_RO2_O6 + PHENO2 = C5eO5_PHEN : 3.13e-11*1.0 ; -{315.} C5_RO2_O6 + MALDIALCO3 = C5eO5_MALa : 3e-13*1.0 ; -{316.} C5_RO2_O6 + EPXDLCO3 = C5eO5_EPX : 3e-13*1.0 ; -{317.} C5_RO2_O6 + C3DIALO2 = C5eO5_C3DI : 3e-13*1.0 ; -{318.} C5_RO2_O6 + MALDIALO2 = C5eO5_MALb : 3e-13*1.0 ; -{319.} C5_RO2_O6 + C6H5O2 = C5eO5_C6a : 3e-13*1.0 ; -{320.} C5_RO2_O6 + NBZFUO2 = C5eO5_NBZa : 3.39e-11*1.0 ; -{321.} C5_RO2_O6 + BZFUO2 = C5eO5_BZFU : 3e-13*1.0 ; -{322.} C5_RO2_O6 + HCOCOHCO3 = C5eO5_C3a : 3e-13*1.0 ; -{323.} C5_RO2_O6 + CATEC1O2 = C5eO5_CATE : 3e-13*1.0 ; -{324.} C5_RO2_O6 + HCOCO3 = C5eO5_C2a : 3e-13*1.0 ; -{325.} C5_RO2_O6 + HCOCH2O2 = C5eO5_C2b : 3e-13*1.0 ; -{326.} C5_RO2_O6 + NPHEN1O2 = C5eO5_NPHb : 1.32e-11*1.0 ; -{327.} C5_RO2_O6 + NNCATECO2 = C5eO5_NNC : 1e-10*1.0 ; -{328.} C5_RO2_O6 + NCATECO2 = C5eO5_NCAT : 8.39e-11*1.0 ; -{329.} C5_RO2_O6 + NBZQO2 = C5eO5_NBZb : 5.46e-11*1.0 ; -{330.} C5_RO2_O6 + PBZQO2 = C5eO5_PBZ : 1.58e-11*1.0 ; -{331.} C5_RO2_O6 + MALANHYO2 = C5eO5_MALc : 7.2e-12*1.0 ; -{332.} C5_RO2_O6 + NDNPHENO2 = C5eO5_NDN : 1e-10*1.0 ; -{333.} C5_RO2_O6 + DNPHENO2 = C5eO5_DNP : 1e-10*1.0 ; -{334.} C5_RO2_O6 + HOCH2CO3 = C5eO5_C2c : 3e-13*1.0 ; -{335.} C5_RO2_O6 + C5CO2OHCO3 = C5eO5_C5a : 2.96e-11*1.0 ; -{336.} C5_RO2_O6 + C4CO2DBCO3 = C5eO5_C4a : 3.75e-12*1.0 ; -# ROOR formation: C5_RO2_O7 -{337.} C5_RO2_O7 + C5_RO2_O7 = C5O6_C5O6 : 7.62e-11*1.0 ; -{338.} C5_RO2_O7 + C5_RO2_O8 = C5O6_C5eO7 : 9e-11*1.0 ; -{339.} C5_RO2_O7 + C5_RO2_O9 = C5O6_C5O8 : 1e-10*1.0 ; -{340.} C5_RO2_O7 + C5_RO2_O10 = C5O6_C5eO9 : 1e-10*1.0 ; -{341.} C5_RO2_O7 + BZBIPERO2 = C5O6_BZBI : 3.13e-11*1.0 ; -{342.} C5_RO2_O7 + BZEMUCCO3 = C5O6_BZMUa : 2.96e-11*1.0 ; -{343.} C5_RO2_O7 + BZEMUCO2 = C5O6_BZMUb : 4.51e-11*1.0 ; -{344.} C5_RO2_O7 + C5DIALO2 = C5O6_C5DI : 5.47e-12*1.0 ; -{345.} C5_RO2_O7 + NPHENO2 = C5O6_NPHa : 8.39e-11*1.0 ; -{346.} C5_RO2_O7 + PHENO2 = C5O6_PHEN : 4.51e-11*1.0 ; -{347.} C5_RO2_O7 + MALDIALCO3 = C5O6_MALa : 3e-13*1.0 ; -{348.} C5_RO2_O7 + EPXDLCO3 = C5O6_EPX : 7.2e-12*1.0 ; -{349.} C5_RO2_O7 + C3DIALO2 = C5O6_C3DI : 3e-13*1.0 ; -{350.} C5_RO2_O7 + MALDIALO2 = C5O6_MALb : 8.92e-12*1.0 ; -{351.} C5_RO2_O7 + C6H5O2 = C5O6_C6a : 3e-13*1.0 ; -{352.} C5_RO2_O7 + NBZFUO2 = C5O6_NBZa : 4.77e-11*1.0 ; -{353.} C5_RO2_O7 + BZFUO2 = C5O6_BZFU : 8.92e-12*1.0 ; -{354.} C5_RO2_O7 + HCOCOHCO3 = C5O6_C3a : 3e-13*1.0 ; -{355.} C5_RO2_O7 + CATEC1O2 = C5O6_CATE : 2.02e-12*1.0 ; -{356.} C5_RO2_O7 + HCOCO3 = C5O6_C2a : 3e-13*1.0 ; -{357.} C5_RO2_O7 + HCOCH2O2 = C5O6_C2b : 3e-13*1.0 ; -{358.} C5_RO2_O7 + NPHEN1O2 = C5O6_NPHb : 2.7e-11*1.0 ; -{359.} C5_RO2_O7 + NNCATECO2 = C5O6_NNC : 1e-10*1.0 ; -{360.} C5_RO2_O7 + NCATECO2 = C5O6_NCAT : 9.77e-11*1.0 ; -{361.} C5_RO2_O7 + NBZQO2 = C5O6_NBZb : 6.84e-11*1.0 ; -{362.} C5_RO2_O7 + PBZQO2 = C5O6_PBZ : 2.96e-11*1.0 ; -{363.} C5_RO2_O7 + MALANHYO2 = C5O6_MALc : 2.1e-11*1.0 ; -{364.} C5_RO2_O7 + NDNPHENO2 = C5O6_NDN : 1e-10*1.0 ; -{365.} C5_RO2_O7 + DNPHENO2 = C5O6_DNP : 1e-10*1.0 ; -{366.} C5_RO2_O7 + HOCH2CO3 = C5O6_C2c : 3e-13*1.0 ; -{367.} C5_RO2_O7 + C5CO2OHCO3 = C5O6_C5a : 4.34e-11*1.0 ; -{368.} C5_RO2_O7 + C4CO2DBCO3 = C5O6_C4a : 1.75e-11*1.0 ; -# ROOR formation: C5_RO2_O8 -{369.} C5_RO2_O8 + C5_RO2_O8 = C5eO7_C5eO7 : 1e-10*1.0 ; -{370.} C5_RO2_O8 + C5_RO2_O9 = C5eO7_C5O8 : 1e-10*1.0 ; -{371.} C5_RO2_O8 + C5_RO2_O10 = C5eO7_C5eO9 : 1e-10*1.0 ; -{372.} C5_RO2_O8 + BZBIPERO2 = C5eO7_BZBI : 4.51e-11*0.3 ; -{373.} C5_RO2_O8 + BZEMUCCO3 = C5eO7_BZMUa : 4.34e-11*1.0 ; -{374.} C5_RO2_O8 + BZEMUCO2 = C5eO7_BZMUb : 5.89e-11*1.0 ; -{375.} C5_RO2_O8 + C5DIALO2 = C5eO7_C5DI : 1.93e-11*1.0 ; -{376.} C5_RO2_O8 + NPHENO2 = C5eO7_NPHa : 9.77e-11*1.0 ; -{377.} C5_RO2_O8 + PHENO2 = C5eO7_PHEN : 5.89e-11*1.0 ; -{378.} C5_RO2_O8 + MALDIALCO3 = C5eO7_MALa : 7.2e-12*1.0 ; -{379.} C5_RO2_O8 + EPXDLCO3 = C5eO7_EPX : 2.1e-11*1.0 ; -{380.} C5_RO2_O8 + C3DIALO2 = C5eO7_C3DI : 3e-13*1.0 ; -{381.} C5_RO2_O8 + MALDIALO2 = C5eO7_MALb : 2.27e-11*1.0 ; -{382.} C5_RO2_O8 + C6H5O2 = C5eO7_C6a : 2.02e-12*1.0 ; -{383.} C5_RO2_O8 + NBZFUO2 = C5eO7_NBZa : 6.15e-11*1.0 ; -{384.} C5_RO2_O8 + BZFUO2 = C5eO7_BZFU : 2.27e-11*1.0 ; -{385.} C5_RO2_O8 + HCOCOHCO3 = C5eO7_C3a : 1.06e-11*1.0 ; -{386.} C5_RO2_O8 + CATEC1O2 = C5eO7_CATE : 1.58e-11*1.0 ; -{387.} C5_RO2_O8 + HCOCO3 = C5eO7_C2a : 3e-13*1.0 ; -{388.} C5_RO2_O8 + HCOCH2O2 = C5eO7_C2b : 3e-13*1.0 ; -{389.} C5_RO2_O8 + NPHEN1O2 = C5eO7_NPHb : 4.08e-11*1.0 ; -{390.} C5_RO2_O8 + NNCATECO2 = C5eO7_NNC : 1e-10*1.0 ; -{391.} C5_RO2_O8 + NCATECO2 = C5eO7_NCAT : 1e-10*1.0 ; -{392.} C5_RO2_O8 + NBZQO2 = C5eO7_NBZb : 8.22e-11*1.0 ; -{393.} C5_RO2_O8 + PBZQO2 = C5eO7_PBZ : 4.34e-11*1.0 ; -{394.} C5_RO2_O8 + MALANHYO2 = C5eO7_MALc : 3.48e-11*1.0 ; -{395.} C5_RO2_O8 + NDNPHENO2 = C5eO7_NDN : 1e-10*1.0 ; -{396.} C5_RO2_O8 + DNPHENO2 = C5eO7_DNP : 1e-10*1.0 ; -{397.} C5_RO2_O8 + HOCH2CO3 = C5eO7_C2c : 3e-13*1.0 ; -{398.} C5_RO2_O8 + C5CO2OHCO3 = C5eO7_C5a : 5.72e-11*1.0 ; -{399.} C5_RO2_O8 + C4CO2DBCO3 = C5eO7_C4a : 3.13e-11*1.0 ; -# ROOR formation: C5_RO2_O9 -{400.} C5_RO2_O9 + C5_RO2_O9 = C5O8_C5O8 : 1e-10*1.0 ; -{401.} C5_RO2_O9 + C5_RO2_O10 = C5O8_C5eO9 : 1e-10*1.0 ; -{402.} C5_RO2_O9 + BZBIPERO2 = C5O8_BZBI : 5.89e-11*1.0 ; -{403.} C5_RO2_O9 + BZEMUCCO3 = C5O8_BZMUa : 5.72e-11*1.0 ; -{404.} C5_RO2_O9 + BZEMUCO2 = C5O8_BZMUb : 7.27e-11*1.0 ; -{405.} C5_RO2_O9 + C5DIALO2 = C5O8_C5DI : 3.31e-11*1.0 ; -{406.} C5_RO2_O9 + NPHENO2 = C5O8_NPHa : 1e-10*1.0 ; -{407.} C5_RO2_O9 + PHENO2 = C5O8_PHEN : 7.27e-11*1.0 ; -{408.} C5_RO2_O9 + MALDIALCO3 = C5O8_MALa : 2.1e-11*1.0 ; -{409.} C5_RO2_O9 + EPXDLCO3 = C5O8_EPX : 3.48e-11*1.0 ; -{410.} C5_RO2_O9 + C3DIALO2 = C5O8_C3DI : 1.06e-11*1.0 ; -{411.} C5_RO2_O9 + MALDIALO2 = C5O8_MALb : 3.65e-11*1.0 ; -{412.} C5_RO2_O9 + C6H5O2 = C5O8_C6a : 1.58e-11*1.0 ; -{413.} C5_RO2_O9 + NBZFUO2 = C5O8_NBZa : 7.53e-11*1.0 ; -{414.} C5_RO2_O9 + BZFUO2 = C5O8_BZFU : 3.65e-11*1.0 ; -{415.} C5_RO2_O9 + HCOCOHCO3 = C5O8_C3a : 2.44e-11*1.0 ; -{416.} C5_RO2_O9 + CATEC1O2 = C5O8_CATE : 2.96e-11*1.0 ; -{417.} C5_RO2_O9 + HCOCO3 = C5O8_C2a : 3e-13*1.0 ; -{418.} C5_RO2_O9 + HCOCH2O2 = C5O8_C2b : 3e-13*1.0 ; -{419.} C5_RO2_O9 + NPHEN1O2 = C5O8_NPHb : 5.46e-11*1.0 ; -{420.} C5_RO2_O9 + NNCATECO2 = C5O8_NNC : 1e-10*1.0 ; -{421.} C5_RO2_O9 + NCATECO2 = C5O8_NCAT : 1e-10*1.0 ; -{422.} C5_RO2_O9 + NBZQO2 = C5O8_NBZb : 9.6e-11*1.0 ; -{423.} C5_RO2_O9 + PBZQO2 = C5O8_PBZ : 5.72e-11*1.0 ; -{424.} C5_RO2_O9 + MALANHYO2 = C5O8_MALc : 4.86e-11*1.0 ; -{425.} C5_RO2_O9 + NDNPHENO2 = C5O8_NDN : 1e-10*1.0 ; -{426.} C5_RO2_O9 + DNPHENO2 = C5O8_DNP : 1e-10*1.0 ; -{427.} C5_RO2_O9 + HOCH2CO3 = C5O8_C2c : 3e-13*1.0 ; -{428.} C5_RO2_O9 + C5CO2OHCO3 = C5O8_C5a : 7.1e-11*1.0 ; -{429.} C5_RO2_O9 + C4CO2DBCO3 = C5O8_C4a : 4.51e-11*1.0 ; -# ROOR formation: C5_RO2_O10 -{430.} C5_RO2_O10 + C5_RO2_O10 = C5eO9_C5eO9 : 1e-10*1.0 ; -{431.} C5_RO2_O10 + BZBIPERO2 = C5eO9_BZBI : 7.27e-11*1.0 ; -{432.} C5_RO2_O10 + BZEMUCCO3 = C5eO9_BZMUa : 7.1e-11*1.0 ; -{433.} C5_RO2_O10 + BZEMUCO2 = C5eO9_BZMUb : 8.65e-11*1.0 ; -{434.} C5_RO2_O10 + C5DIALO2 = C5eO9_C5DI : 4.69e-11*1.0 ; -{435.} C5_RO2_O10 + NPHENO2 = C5eO9_NPHa : 1e-10*1.0 ; -{436.} C5_RO2_O10 + PHENO2 = C5eO9_PHEN : 8.65e-11*1.0 ; -{437.} C5_RO2_O10 + MALDIALCO3 = C5eO9_MALa : 3.48e-11*1.0 ; -{438.} C5_RO2_O10 + EPXDLCO3 = C5eO9_EPX : 4.86e-11*1.0 ; -{439.} C5_RO2_O10 + C3DIALO2 = C5eO9_C3DI : 2.44e-11*1.0 ; -{440.} C5_RO2_O10 + MALDIALO2 = C5eO9_MALb : 5.03e-11*1.0 ; -{441.} C5_RO2_O10 + C6H5O2 = C5eO9_C6a : 2.96e-11*1.0 ; -{442.} C5_RO2_O10 + NBZFUO2 = C5eO9_NBZa : 8.91e-11*1.0 ; -{443.} C5_RO2_O10 + BZFUO2 = C5eO9_BZFU : 5.03e-11*1.0 ; -{444.} C5_RO2_O10 + HCOCOHCO3 = C5eO9_C3a : 3.82e-11*1.0 ; -{445.} C5_RO2_O10 + CATEC1O2 = C5eO9_CATE : 4.34e-11*1.0 ; -{446.} C5_RO2_O10 + HCOCO3 = C5eO9_C2a : 1.24e-11*1.0 ; -{447.} C5_RO2_O10 + HCOCH2O2 = C5eO9_C2b : 3e-13*1.0 ; -{448.} C5_RO2_O10 + NPHEN1O2 = C5eO9_NPHb : 6.84e-11*1.0 ; -{449.} C5_RO2_O10 + NNCATECO2 = C5eO9_NNC : 1e-10*1.0 ; -{450.} C5_RO2_O10 + NCATECO2 = C5eO9_NCAT : 1e-10*1.0 ; -{451.} C5_RO2_O10 + NBZQO2 = C5eO9_NBZb : 1e-10*1.0 ; -{452.} C5_RO2_O10 + PBZQO2 = C5eO9_PBZ : 7.1e-11*1.0 ; -{453.} C5_RO2_O10 + MALANHYO2 = C5eO9_MALc : 6.24e-11*1.0 ; -{454.} C5_RO2_O10 + NDNPHENO2 = C5eO9_NDN : 1e-10*1.0 ; -{455.} C5_RO2_O10 + DNPHENO2 = C5eO9_DNP : 1e-10*1.0 ; -{456.} C5_RO2_O10 + HOCH2CO3 = C5eO9_C2c : 1.41e-11*1.0 ; -{457.} C5_RO2_O10 + C5CO2OHCO3 = C5eO9_C5a : 8.48e-11*1.0 ; -{458.} C5_RO2_O10 + C4CO2DBCO3 = C5eO9_C4a : 5.89e-11*1.0 ; -# ROOR formation: BZBIPERO2 -{459.} BZBIPERO2 + BZBIPERO2 = BZBI_BZBI : 3e-13*0.7 ; -{460.} BZBIPERO2 + BZEMUCCO3 = BZBI_BZMUa : 3e-13*1.0 ; -{461.} BZBIPERO2 + BZEMUCO2 = BZBI_BZMUb : 3e-13*1.0 ; -{462.} BZBIPERO2 + C5DIALO2 = BZBI_C5DI : 3e-13*1.0 ; -{463.} BZBIPERO2 + NPHENO2 = BZBI_NPHa : 3.91e-11*1.0 ; -{464.} BZBIPERO2 + PHENO2 = BZBI_PHEN : 3e-13*1.0 ; -{465.} BZBIPERO2 + MALDIALCO3 = BZBI_MALa : 3e-13*1.0 ; -{466.} BZBIPERO2 + EPXDLCO3 = BZBI_EPX : 3e-13*1.0 ; -{467.} BZBIPERO2 + C3DIALO2 = BZBI_C3DI : 3e-13*1.0 ; -{468.} BZBIPERO2 + MALDIALO2 = BZBI_MALb : 3e-13*1.0 ; -{469.} BZBIPERO2 + C6H5O2 = BZBI_C6a : 3e-13*1.0 ; -{470.} BZBIPERO2 + NBZFUO2 = BZBI_NBZa : 2.89e-12*1.0 ; -{471.} BZBIPERO2 + BZFUO2 = BZBI_BZFU : 3e-13*1.0 ; -{472.} BZBIPERO2 + HCOCOHCO3 = BZBI_C3a : 3e-13*1.0 ; -{473.} BZBIPERO2 + CATEC1O2 = BZBI_CATE : 3e-13*1.0 ; -{474.} BZBIPERO2 + HCOCO3 = BZBI_C2a : 3e-13*1.0 ; -{475.} BZBIPERO2 + HCOCH2O2 = BZBI_C2b : 3e-13*1.0 ; -{476.} BZBIPERO2 + NPHEN1O2 = BZBI_NPHb : 3e-13*1.0 ; -{477.} BZBIPERO2 + NNCATECO2 = BZBI_NNC : 9.17e-11*1.0 ; -{478.} BZBIPERO2 + NCATECO2 = BZBI_NCAT : 5.29e-11*1.0 ; -{479.} BZBIPERO2 + NBZQO2 = BZBI_NBZb : 2.36e-11*1.0 ; -{480.} BZBIPERO2 + PBZQO2 = BZBI_PBZ : 3e-13*1.0 ; -{481.} BZBIPERO2 + MALANHYO2 = BZBI_MALc : 3e-13*1.0 ; -{482.} BZBIPERO2 + NDNPHENO2 = BZBI_NDN : 1e-10*1.0 ; -{483.} BZBIPERO2 + DNPHENO2 = BZBI_DNP : 7.79e-11*1.0 ; -{484.} BZBIPERO2 + HOCH2CO3 = BZBI_C2c : 3e-13*1.0 ; -{485.} BZBIPERO2 + C5CO2OHCO3 = BZBI_C5a : 3e-13*1.0 ; -{486.} BZBIPERO2 + C4CO2DBCO3 = BZBI_C4a : 3e-13*1.0 ; -# ROOR formation: BZEMUCCO3 -{487.} BZEMUCCO3 + BZEMUCCO3 = BZMUa_BZMUa : 3e-13*1.0 ; -{488.} BZEMUCCO3 + BZEMUCO2 = BZMUa_BZMUb : 3e-13*1.0 ; -{489.} BZEMUCCO3 + C5DIALO2 = BZMUa_C5DI : 3e-13*1.0 ; -{490.} BZEMUCCO3 + NPHENO2 = BZMUa_NPHa : 3.74e-11*1.0 ; -{491.} BZEMUCCO3 + PHENO2 = BZMUa_PHEN : 3e-13*1.0 ; -{492.} BZEMUCCO3 + MALDIALCO3 = BZMUa_MALa : 3e-13*1.0 ; -{493.} BZEMUCCO3 + EPXDLCO3 = BZMUa_EPX : 3e-13*1.0 ; -{494.} BZEMUCCO3 + C3DIALO2 = BZMUa_C3DI : 3e-13*1.0 ; -{495.} BZEMUCCO3 + MALDIALO2 = BZMUa_MALb : 3e-13*1.0 ; -{496.} BZEMUCCO3 + C6H5O2 = BZMUa_C6a : 3e-13*1.0 ; -{497.} BZEMUCCO3 + NBZFUO2 = BZMUa_NBZa : 1.16e-12*1.0 ; -{498.} BZEMUCCO3 + BZFUO2 = BZMUa_BZFU : 3e-13*1.0 ; -{499.} BZEMUCCO3 + HCOCOHCO3 = BZMUa_C3a : 3e-13*1.0 ; -{500.} BZEMUCCO3 + CATEC1O2 = BZMUa_CATE : 3e-13*1.0 ; -{501.} BZEMUCCO3 + HCOCO3 = BZMUa_C2a : 3e-13*1.0 ; -{502.} BZEMUCCO3 + HCOCH2O2 = BZMUa_C2b : 3e-13*1.0 ; -{503.} BZEMUCCO3 + NPHEN1O2 = BZMUa_NPHb : 3e-13*1.0 ; -{504.} BZEMUCCO3 + NNCATECO2 = BZMUa_NNC : 9e-11*1.0 ; -{505.} BZEMUCCO3 + NCATECO2 = BZMUa_NCAT : 5.12e-11*1.0 ; -{506.} BZEMUCCO3 + NBZQO2 = BZMUa_NBZb : 2.19e-11*1.0 ; -{507.} BZEMUCCO3 + PBZQO2 = BZMUa_PBZ : 3e-13*1.0 ; -{508.} BZEMUCCO3 + MALANHYO2 = BZMUa_MALc : 3e-13*1.0 ; -{509.} BZEMUCCO3 + NDNPHENO2 = BZMUa_NDN : 1e-10*1.0 ; -{510.} BZEMUCCO3 + DNPHENO2 = BZMUa_DNP : 7.62e-11*1.0 ; -{511.} BZEMUCCO3 + HOCH2CO3 = BZMUa_C2c : 3e-13*1.0 ; -{512.} BZEMUCCO3 + C5CO2OHCO3 = BZMUa_C5a : 3e-13*1.0 ; -{513.} BZEMUCCO3 + C4CO2DBCO3 = BZMUa_C4a : 3e-13*1.0 ; -# ROOR formation: BZEMUCO2 -{514.} BZEMUCO2 + BZEMUCO2 = BZMUb_BZMUb : 1.41e-11*1.0 ; -{515.} BZEMUCO2 + C5DIALO2 = BZMUb_C5DI : 3e-13*1.0 ; -{516.} BZEMUCO2 + NPHENO2 = BZMUb_NPHa : 5.29e-11*1.0 ; -{517.} BZEMUCO2 + PHENO2 = BZMUb_PHEN : 1.41e-11*1.0 ; -{518.} BZEMUCO2 + MALDIALCO3 = BZMUb_MALa : 3e-13*1.0 ; -{519.} BZEMUCO2 + EPXDLCO3 = BZMUb_EPX : 3e-13*1.0 ; -{520.} BZEMUCO2 + C3DIALO2 = BZMUb_C3DI : 3e-13*1.0 ; -{521.} BZEMUCO2 + MALDIALO2 = BZMUb_MALb : 3e-13*1.0 ; -{522.} BZEMUCO2 + C6H5O2 = BZMUb_C6a : 3e-13*1.0 ; -{523.} BZEMUCO2 + NBZFUO2 = BZMUb_NBZa : 1.67e-11*1.0 ; -{524.} BZEMUCO2 + BZFUO2 = BZMUb_BZFU : 3e-13*1.0 ; -{525.} BZEMUCO2 + HCOCOHCO3 = BZMUb_C3a : 3e-13*1.0 ; -{526.} BZEMUCO2 + CATEC1O2 = BZMUb_CATE : 3e-13*1.0 ; -{527.} BZEMUCO2 + HCOCO3 = BZMUb_C2a : 3e-13*1.0 ; -{528.} BZEMUCO2 + HCOCH2O2 = BZMUb_C2b : 3e-13*1.0 ; -{529.} BZEMUCO2 + NPHEN1O2 = BZMUb_NPHb : 3e-13*1.0 ; -{530.} BZEMUCO2 + NNCATECO2 = BZMUb_NNC : 1e-10*1.0 ; -{531.} BZEMUCO2 + NCATECO2 = BZMUb_NCAT : 6.67e-11*1.0 ; -{532.} BZEMUCO2 + NBZQO2 = BZMUb_NBZb : 3.74e-11*1.0 ; -{533.} BZEMUCO2 + PBZQO2 = BZMUb_PBZ : 3e-13*1.0 ; -{534.} BZEMUCO2 + MALANHYO2 = BZMUb_MALc : 3e-13*1.0 ; -{535.} BZEMUCO2 + NDNPHENO2 = BZMUb_NDN : 1e-10*1.0 ; -{536.} BZEMUCO2 + DNPHENO2 = BZMUb_DNP : 9.17e-11*1.0 ; -{537.} BZEMUCO2 + HOCH2CO3 = BZMUb_C2c : 3e-13*1.0 ; -{538.} BZEMUCO2 + C5CO2OHCO3 = BZMUb_C5a : 1.24e-11*1.0 ; -{539.} BZEMUCO2 + C4CO2DBCO3 = BZMUb_C4a : 3e-13*1.0 ; -# ROOR formation: C5DIALO2 -{540.} C5DIALO2 + C5DIALO2 = C5DI_C5DI : 3e-13*1.0 ; -{541.} C5DIALO2 + NPHENO2 = C5DI_NPHa : 1.32e-11*1.0 ; -{542.} C5DIALO2 + PHENO2 = C5DI_PHEN : 3e-13*1.0 ; -{543.} C5DIALO2 + MALDIALCO3 = C5DI_MALa : 3e-13*1.0 ; -{544.} C5DIALO2 + EPXDLCO3 = C5DI_EPX : 3e-13*1.0 ; -{545.} C5DIALO2 + C3DIALO2 = C5DI_C3DI : 3e-13*1.0 ; -{546.} C5DIALO2 + MALDIALO2 = C5DI_MALb : 3e-13*1.0 ; -{547.} C5DIALO2 + C6H5O2 = C5DI_C6a : 3e-13*1.0 ; -{548.} C5DIALO2 + NBZFUO2 = C5DI_NBZa : 3e-13*1.0 ; -{549.} C5DIALO2 + BZFUO2 = C5DI_BZFU : 3e-13*1.0 ; -{550.} C5DIALO2 + HCOCOHCO3 = C5DI_C3a : 3e-13*1.0 ; -{551.} C5DIALO2 + CATEC1O2 = C5DI_CATE : 3e-13*1.0 ; -{552.} C5DIALO2 + HCOCO3 = C5DI_C2a : 3e-13*1.0 ; -{553.} C5DIALO2 + HCOCH2O2 = C5DI_C2b : 3e-13*1.0 ; -{554.} C5DIALO2 + NPHEN1O2 = C5DI_NPHb : 3e-13*1.0 ; -{555.} C5DIALO2 + NNCATECO2 = C5DI_NNC : 6.58e-11*1.0 ; -{556.} C5DIALO2 + NCATECO2 = C5DI_NCAT : 2.7e-11*1.0 ; -{557.} C5DIALO2 + NBZQO2 = C5DI_NBZb : 3e-13*1.0 ; -{558.} C5DIALO2 + PBZQO2 = C5DI_PBZ : 3e-13*1.0 ; -{559.} C5DIALO2 + MALANHYO2 = C5DI_MALc : 3e-13*1.0 ; -{560.} C5DIALO2 + NDNPHENO2 = C5DI_NDN : 9.08e-11*1.0 ; -{561.} C5DIALO2 + DNPHENO2 = C5DI_DNP : 5.2e-11*1.0 ; -{562.} C5DIALO2 + HOCH2CO3 = C5DI_C2c : 3e-13*1.0 ; -{563.} C5DIALO2 + C5CO2OHCO3 = C5DI_C5a : 3e-13*1.0 ; -{564.} C5DIALO2 + C4CO2DBCO3 = C5DI_C4a : 3e-13*1.0 ; -# ROOR formation: NPHENO2 -{565.} NPHENO2 + NPHENO2 = NPHa_NPHa : 9.17e-11*1.0 ; -{566.} NPHENO2 + PHENO2 = NPHa_PHEN : 5.29e-11*1.0 ; -{567.} NPHENO2 + MALDIALCO3 = NPHa_MALa : 1.16e-12*1.0 ; -{568.} NPHENO2 + EPXDLCO3 = NPHa_EPX : 1.5e-11*1.0 ; -{569.} NPHENO2 + C3DIALO2 = NPHa_C3DI : 3e-13*1.0 ; -{570.} NPHENO2 + MALDIALO2 = NPHa_MALb : 1.67e-11*1.0 ; -{571.} NPHENO2 + C6H5O2 = NPHa_C6a : 3e-13*1.0 ; -{572.} NPHENO2 + NBZFUO2 = NPHa_NBZa : 5.55e-11*1.0 ; -{573.} NPHENO2 + BZFUO2 = NPHa_BZFU : 1.67e-11*1.0 ; -{574.} NPHENO2 + HCOCOHCO3 = NPHa_C3a : 4.61e-12*1.0 ; -{575.} NPHENO2 + CATEC1O2 = NPHa_CATE : 9.78e-12*1.0 ; -{576.} NPHENO2 + HCOCO3 = NPHa_C2a : 3e-13*1.0 ; -{577.} NPHENO2 + HCOCH2O2 = NPHa_C2b : 3e-13*1.0 ; -{578.} NPHENO2 + NPHEN1O2 = NPHa_NPHb : 3.48e-11*1.0 ; -{579.} NPHENO2 + NNCATECO2 = NPHa_NNC : 1e-10*1.0 ; -{580.} NPHENO2 + NCATECO2 = NPHa_NCAT : 1e-10*1.0 ; -{581.} NPHENO2 + NBZQO2 = NPHa_NBZb : 7.62e-11*1.0 ; -{582.} NPHENO2 + PBZQO2 = NPHa_PBZ : 3.74e-11*1.0 ; -{583.} NPHENO2 + MALANHYO2 = NPHa_MALc : 2.87e-11*1.0 ; -{584.} NPHENO2 + NDNPHENO2 = NPHa_NDN : 1e-10*1.0 ; -{585.} NPHENO2 + DNPHENO2 = NPHa_DNP : 1e-10*1.0 ; -{586.} NPHENO2 + HOCH2CO3 = NPHa_C2c : 3e-13*1.0 ; -{587.} NPHENO2 + C5CO2OHCO3 = NPHa_C5a : 5.12e-11*1.0 ; -{588.} NPHENO2 + C4CO2DBCO3 = NPHa_C4a : 2.53e-11*1.0 ; -# ROOR formation: PHENO2 -{589.} PHENO2 + PHENO2 = PHEN_PHEN : 1.41e-11*1.0 ; -{590.} PHENO2 + MALDIALCO3 = PHEN_MALa : 3e-13*1.0 ; -{591.} PHENO2 + EPXDLCO3 = PHEN_EPX : 3e-13*1.0 ; -{592.} PHENO2 + C3DIALO2 = PHEN_C3DI : 3e-13*1.0 ; -{593.} PHENO2 + MALDIALO2 = PHEN_MALb : 3e-13*1.0 ; -{594.} PHENO2 + C6H5O2 = PHEN_C6a : 3e-13*1.0 ; -{595.} PHENO2 + NBZFUO2 = PHEN_NBZa : 1.67e-11*1.0 ; -{596.} PHENO2 + BZFUO2 = PHEN_BZFU : 3e-13*1.0 ; -{597.} PHENO2 + HCOCOHCO3 = PHEN_C3a : 3e-13*1.0 ; -{598.} PHENO2 + CATEC1O2 = PHEN_CATE : 3e-13*1.0 ; -{599.} PHENO2 + HCOCO3 = PHEN_C2a : 3e-13*1.0 ; -{600.} PHENO2 + HCOCH2O2 = PHEN_C2b : 3e-13*1.0 ; -{601.} PHENO2 + NPHEN1O2 = PHEN_NPHb : 3e-13*1.0 ; -{602.} PHENO2 + NNCATECO2 = PHEN_NNC : 1e-10*1.0 ; -{603.} PHENO2 + NCATECO2 = PHEN_NCAT : 6.67e-11*1.0 ; -{604.} PHENO2 + NBZQO2 = PHEN_NBZb : 3.74e-11*1.0 ; -{605.} PHENO2 + PBZQO2 = PHEN_PBZ : 3e-13*1.0 ; -{606.} PHENO2 + MALANHYO2 = PHEN_MALc : 3e-13*1.0 ; -{607.} PHENO2 + NDNPHENO2 = PHEN_NDN : 1e-10*1.0 ; -{608.} PHENO2 + DNPHENO2 = PHEN_DNP : 9.17e-11*1.0 ; -{609.} PHENO2 + HOCH2CO3 = PHEN_C2c : 3e-13*1.0 ; -{610.} PHENO2 + C5CO2OHCO3 = PHEN_C5a : 1.24e-11*1.0 ; -{611.} PHENO2 + C4CO2DBCO3 = PHEN_C4a : 3e-13*1.0 ; -# ROOR formation: MALDIALCO3 -{612.} MALDIALCO3 + MALDIALCO3 = MALa_MALa : 3e-13*1.0 ; -{613.} MALDIALCO3 + EPXDLCO3 = MALa_EPX : 3e-13*1.0 ; -{614.} MALDIALCO3 + C3DIALO2 = MALa_C3DI : 3e-13*1.0 ; -{615.} MALDIALCO3 + MALDIALO2 = MALa_MALb : 3e-13*1.0 ; -{616.} MALDIALCO3 + C6H5O2 = MALa_C6a : 3e-13*1.0 ; -{617.} MALDIALCO3 + NBZFUO2 = MALa_NBZa : 3e-13*1.0 ; -{618.} MALDIALCO3 + BZFUO2 = MALa_BZFU : 3e-13*1.0 ; -{619.} MALDIALCO3 + HCOCOHCO3 = MALa_C3a : 3e-13*1.0 ; -{620.} MALDIALCO3 + CATEC1O2 = MALa_CATE : 3e-13*1.0 ; -{621.} MALDIALCO3 + HCOCO3 = MALa_C2a : 3e-13*1.0 ; -{622.} MALDIALCO3 + HCOCH2O2 = MALa_C2b : 3e-13*1.0 ; -{623.} MALDIALCO3 + NPHEN1O2 = MALa_NPHb : 3e-13*1.0 ; -{624.} MALDIALCO3 + NNCATECO2 = MALa_NNC : 5.37e-11*1.0 ; -{625.} MALDIALCO3 + NCATECO2 = MALa_NCAT : 1.5e-11*1.0 ; -{626.} MALDIALCO3 + NBZQO2 = MALa_NBZb : 3e-13*1.0 ; -{627.} MALDIALCO3 + PBZQO2 = MALa_PBZ : 3e-13*1.0 ; -{628.} MALDIALCO3 + MALANHYO2 = MALa_MALc : 3e-13*1.0 ; -{629.} MALDIALCO3 + NDNPHENO2 = MALa_NDN : 7.87e-11*1.0 ; -{630.} MALDIALCO3 + DNPHENO2 = MALa_DNP : 4e-11*1.0 ; -{631.} MALDIALCO3 + HOCH2CO3 = MALa_C2c : 3e-13*1.0 ; -{632.} MALDIALCO3 + C5CO2OHCO3 = MALa_C5a : 3e-13*1.0 ; -{633.} MALDIALCO3 + C4CO2DBCO3 = MALa_C4a : 3e-13*1.0 ; -# ROOR formation: EPXDLCO3 -{634.} EPXDLCO3 + EPXDLCO3 = EPX_EPX : 3e-13*1.0 ; -{635.} EPXDLCO3 + C3DIALO2 = EPX_C3DI : 3e-13*1.0 ; -{636.} EPXDLCO3 + MALDIALO2 = EPX_MALb : 3e-13*1.0 ; -{637.} EPXDLCO3 + C6H5O2 = EPX_C6a : 3e-13*1.0 ; -{638.} EPXDLCO3 + NBZFUO2 = EPX_NBZa : 3e-13*1.0 ; -{639.} EPXDLCO3 + BZFUO2 = EPX_BZFU : 3e-13*1.0 ; -{640.} EPXDLCO3 + HCOCOHCO3 = EPX_C3a : 3e-13*1.0 ; -{641.} EPXDLCO3 + CATEC1O2 = EPX_CATE : 3e-13*1.0 ; -{642.} EPXDLCO3 + HCOCO3 = EPX_C2a : 3e-13*1.0 ; -{643.} EPXDLCO3 + HCOCH2O2 = EPX_C2b : 3e-13*1.0 ; -{644.} EPXDLCO3 + NPHEN1O2 = EPX_NPHb : 3e-13*1.0 ; -{645.} EPXDLCO3 + NNCATECO2 = EPX_NNC : 6.75e-11*1.0 ; -{646.} EPXDLCO3 + NCATECO2 = EPX_NCAT : 2.87e-11*1.0 ; -{647.} EPXDLCO3 + NBZQO2 = EPX_NBZb : 3e-13*1.0 ; -{648.} EPXDLCO3 + PBZQO2 = EPX_PBZ : 3e-13*1.0 ; -{649.} EPXDLCO3 + MALANHYO2 = EPX_MALc : 3e-13*1.0 ; -{650.} EPXDLCO3 + NDNPHENO2 = EPX_NDN : 9.25e-11*1.0 ; -{651.} EPXDLCO3 + DNPHENO2 = EPX_DNP : 5.37e-11*1.0 ; -{652.} EPXDLCO3 + HOCH2CO3 = EPX_C2c : 3e-13*1.0 ; -{653.} EPXDLCO3 + C5CO2OHCO3 = EPX_C5a : 3e-13*1.0 ; -{654.} EPXDLCO3 + C4CO2DBCO3 = EPX_C4a : 3e-13*1.0 ; -# ROOR formation: C3DIALO2 -{655.} C3DIALO2 + C3DIALO2 = C3DI_C3DI : 3e-13*1.0 ; -{656.} C3DIALO2 + MALDIALO2 = C3DI_MALb : 3e-13*1.0 ; -{657.} C3DIALO2 + C6H5O2 = C3DI_C6a : 3e-13*1.0 ; -{658.} C3DIALO2 + NBZFUO2 = C3DI_NBZa : 3e-13*1.0 ; -{659.} C3DIALO2 + BZFUO2 = C3DI_BZFU : 3e-13*1.0 ; -{660.} C3DIALO2 + HCOCOHCO3 = C3DI_C3a : 3e-13*1.0 ; -{661.} C3DIALO2 + CATEC1O2 = C3DI_CATE : 3e-13*1.0 ; -{662.} C3DIALO2 + HCOCO3 = C3DI_C2a : 3e-13*1.0 ; -{663.} C3DIALO2 + HCOCH2O2 = C3DI_C2b : 3e-13*1.0 ; -{664.} C3DIALO2 + NPHEN1O2 = C3DI_NPHb : 3e-13*1.0 ; -{665.} C3DIALO2 + NNCATECO2 = C3DI_NNC : 4.34e-11*1.0 ; -{666.} C3DIALO2 + NCATECO2 = C3DI_NCAT : 4.61e-12*1.0 ; -{667.} C3DIALO2 + NBZQO2 = C3DI_NBZb : 3e-13*1.0 ; -{668.} C3DIALO2 + PBZQO2 = C3DI_PBZ : 3e-13*1.0 ; -{669.} C3DIALO2 + MALANHYO2 = C3DI_MALc : 3e-13*1.0 ; -{670.} C3DIALO2 + NDNPHENO2 = C3DI_NDN : 6.84e-11*1.0 ; -{671.} C3DIALO2 + DNPHENO2 = C3DI_DNP : 2.96e-11*1.0 ; -{672.} C3DIALO2 + HOCH2CO3 = C3DI_C2c : 3e-13*1.0 ; -{673.} C3DIALO2 + C5CO2OHCO3 = C3DI_C5a : 3e-13*1.0 ; -{674.} C3DIALO2 + C4CO2DBCO3 = C3DI_C4a : 3e-13*1.0 ; -# ROOR formation: MALDIALO2 -{675.} MALDIALO2 + MALDIALO2 = MALb_MALb : 3e-13*1.0 ; -{676.} MALDIALO2 + C6H5O2 = MALb_C6a : 3e-13*1.0 ; -{677.} MALDIALO2 + NBZFUO2 = MALb_NBZa : 3e-13*1.0 ; -{678.} MALDIALO2 + BZFUO2 = MALb_BZFU : 3e-13*1.0 ; -{679.} MALDIALO2 + HCOCOHCO3 = MALb_C3a : 3e-13*1.0 ; -{680.} MALDIALO2 + CATEC1O2 = MALb_CATE : 3e-13*1.0 ; -{681.} MALDIALO2 + HCOCO3 = MALb_C2a : 3e-13*1.0 ; -{682.} MALDIALO2 + HCOCH2O2 = MALb_C2b : 3e-13*1.0 ; -{683.} MALDIALO2 + NPHEN1O2 = MALb_NPHb : 3e-13*1.0 ; -{684.} MALDIALO2 + NNCATECO2 = MALb_NNC : 6.93e-11*1.0 ; -{685.} MALDIALO2 + NCATECO2 = MALb_NCAT : 3.05e-11*1.0 ; -{686.} MALDIALO2 + NBZQO2 = MALb_NBZb : 1.16e-12*1.0 ; -{687.} MALDIALO2 + PBZQO2 = MALb_PBZ : 3e-13*1.0 ; -{688.} MALDIALO2 + MALANHYO2 = MALb_MALc : 3e-13*1.0 ; -{689.} MALDIALO2 + NDNPHENO2 = MALb_NDN : 9.43e-11*1.0 ; -{690.} MALDIALO2 + DNPHENO2 = MALb_DNP : 5.55e-11*1.0 ; -{691.} MALDIALO2 + HOCH2CO3 = MALb_C2c : 3e-13*1.0 ; -{692.} MALDIALO2 + C5CO2OHCO3 = MALb_C5a : 3e-13*1.0 ; -{693.} MALDIALO2 + C4CO2DBCO3 = MALb_C4a : 3e-13*1.0 ; -# ROOR formation: C6H5O2 -{694.} C6H5O2 + C6H5O2 = C6a_C6a : 3e-13*1.0 ; -{695.} C6H5O2 + NBZFUO2 = C6a_NBZa : 3e-13*1.0 ; -{696.} C6H5O2 + BZFUO2 = C6a_BZFU : 3e-13*1.0 ; -{697.} C6H5O2 + HCOCOHCO3 = C6a_C3a : 3e-13*1.0 ; -{698.} C6H5O2 + CATEC1O2 = C6a_CATE : 3e-13*1.0 ; -{699.} C6H5O2 + HCOCO3 = C6a_C2a : 3e-13*1.0 ; -{700.} C6H5O2 + HCOCH2O2 = C6a_C2b : 3e-13*1.0 ; -{701.} C6H5O2 + NPHEN1O2 = C6a_NPHb : 3e-13*1.0 ; -{702.} C6H5O2 + NNCATECO2 = C6a_NNC : 4.86e-11*1.0 ; -{703.} C6H5O2 + NCATECO2 = C6a_NCAT : 9.78e-12*1.0 ; -{704.} C6H5O2 + NBZQO2 = C6a_NBZb : 3e-13*1.0 ; -{705.} C6H5O2 + PBZQO2 = C6a_PBZ : 3e-13*1.0 ; -{706.} C6H5O2 + MALANHYO2 = C6a_MALc : 3e-13*1.0 ; -{707.} C6H5O2 + NDNPHENO2 = C6a_NDN : 7.36e-11*1.0 ; -{708.} C6H5O2 + DNPHENO2 = C6a_DNP : 3.48e-11*1.0 ; -{709.} C6H5O2 + HOCH2CO3 = C6a_C2c : 3e-13*1.0 ; -{710.} C6H5O2 + C5CO2OHCO3 = C6a_C5a : 3e-13*1.0 ; -{711.} C6H5O2 + C4CO2DBCO3 = C6a_C4a : 3e-13*1.0 ; -# ROOR formation: NBZFUO2 -{712.} NBZFUO2 + NBZFUO2 = NBZa_NBZa : 1.93e-11*1.0 ; -{713.} NBZFUO2 + BZFUO2 = NBZa_BZFU : 3e-13*1.0 ; -{714.} NBZFUO2 + HCOCOHCO3 = NBZa_C3a : 3e-13*1.0 ; -{715.} NBZFUO2 + CATEC1O2 = NBZa_CATE : 3e-13*1.0 ; -{716.} NBZFUO2 + HCOCO3 = NBZa_C2a : 3e-13*1.0 ; -{717.} NBZFUO2 + HCOCH2O2 = NBZa_C2b : 3e-13*1.0 ; -{718.} NBZFUO2 + NPHEN1O2 = NBZa_NPHb : 3e-13*1.0 ; -{719.} NBZFUO2 + NNCATECO2 = NBZa_NNC : 1e-10*1.0 ; -{720.} NBZFUO2 + NCATECO2 = NBZa_NCAT : 6.93e-11*1.0 ; -{721.} NBZFUO2 + NBZQO2 = NBZa_NBZb : 4e-11*1.0 ; -{722.} NBZFUO2 + PBZQO2 = NBZa_PBZ : 1.16e-12*1.0 ; -{723.} NBZFUO2 + MALANHYO2 = NBZa_MALc : 3e-13*1.0 ; -{724.} NBZFUO2 + NDNPHENO2 = NBZa_NDN : 1e-10*1.0 ; -{725.} NBZFUO2 + DNPHENO2 = NBZa_DNP : 9.43e-11*1.0 ; -{726.} NBZFUO2 + HOCH2CO3 = NBZa_C2c : 3e-13*1.0 ; -{727.} NBZFUO2 + C5CO2OHCO3 = NBZa_C5a : 1.5e-11*1.0 ; -{728.} NBZFUO2 + C4CO2DBCO3 = NBZa_C4a : 3e-13*1.0 ; -# ROOR formation: BZFUO2 -{729.} BZFUO2 + BZFUO2 = BZFU_BZFU : 3e-13*1.0 ; -{730.} BZFUO2 + HCOCOHCO3 = BZFU_C3a : 3e-13*1.0 ; -{731.} BZFUO2 + CATEC1O2 = BZFU_CATE : 3e-13*1.0 ; -{732.} BZFUO2 + HCOCO3 = BZFU_C2a : 3e-13*1.0 ; -{733.} BZFUO2 + HCOCH2O2 = BZFU_C2b : 3e-13*1.0 ; -{734.} BZFUO2 + NPHEN1O2 = BZFU_NPHb : 3e-13*1.0 ; -{735.} BZFUO2 + NNCATECO2 = BZFU_NNC : 6.93e-11*1.0 ; -{736.} BZFUO2 + NCATECO2 = BZFU_NCAT : 3.05e-11*1.0 ; -{737.} BZFUO2 + NBZQO2 = BZFU_NBZb : 1.16e-12*1.0 ; -{738.} BZFUO2 + PBZQO2 = BZFU_PBZ : 3e-13*1.0 ; -{739.} BZFUO2 + MALANHYO2 = BZFU_MALc : 3e-13*1.0 ; -{740.} BZFUO2 + NDNPHENO2 = BZFU_NDN : 9.43e-11*1.0 ; -{741.} BZFUO2 + DNPHENO2 = BZFU_DNP : 5.55e-11*1.0 ; -{742.} BZFUO2 + HOCH2CO3 = BZFU_C2c : 3e-13*1.0 ; -{743.} BZFUO2 + C5CO2OHCO3 = BZFU_C5a : 3e-13*1.0 ; -{744.} BZFUO2 + C4CO2DBCO3 = BZFU_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCOHCO3 -{745.} HCOCOHCO3 + HCOCOHCO3 = C3a_C3a : 3e-13*1.0 ; -{746.} HCOCOHCO3 + CATEC1O2 = C3a_CATE : 3e-13*1.0 ; -{747.} HCOCOHCO3 + HCOCO3 = C3a_C2a : 3e-13*1.0 ; -{748.} HCOCOHCO3 + HCOCH2O2 = C3a_C2b : 3e-13*1.0 ; -{749.} HCOCOHCO3 + NPHEN1O2 = C3a_NPHb : 3e-13*1.0 ; -{750.} HCOCOHCO3 + NNCATECO2 = C3a_NNC : 5.72e-11*1.0 ; -{751.} HCOCOHCO3 + NCATECO2 = C3a_NCAT : 1.84e-11*1.0 ; -{752.} HCOCOHCO3 + NBZQO2 = C3a_NBZb : 3e-13*1.0 ; -{753.} HCOCOHCO3 + PBZQO2 = C3a_PBZ : 3e-13*1.0 ; -{754.} HCOCOHCO3 + MALANHYO2 = C3a_MALc : 3e-13*1.0 ; -{755.} HCOCOHCO3 + NDNPHENO2 = C3a_NDN : 8.22e-11*1.0 ; -{756.} HCOCOHCO3 + DNPHENO2 = C3a_DNP : 4.34e-11*1.0 ; -{757.} HCOCOHCO3 + HOCH2CO3 = C3a_C2c : 3e-13*1.0 ; -{758.} HCOCOHCO3 + C5CO2OHCO3 = C3a_C5a : 3e-13*1.0 ; -{759.} HCOCOHCO3 + C4CO2DBCO3 = C3a_C4a : 3e-13*1.0 ; -# ROOR formation: CATEC1O2 -{760.} CATEC1O2 + CATEC1O2 = CATE_CATE : 3e-13*1.0 ; -{761.} CATEC1O2 + HCOCO3 = CATE_C2a : 3e-13*1.0 ; -{762.} CATEC1O2 + HCOCH2O2 = CATE_C2b : 3e-13*1.0 ; -{763.} CATEC1O2 + NPHEN1O2 = CATE_NPHb : 3e-13*1.0 ; -{764.} CATEC1O2 + NNCATECO2 = CATE_NNC : 6.24e-11*1.0 ; -{765.} CATEC1O2 + NCATECO2 = CATE_NCAT : 2.36e-11*1.0 ; -{766.} CATEC1O2 + NBZQO2 = CATE_NBZb : 3e-13*1.0 ; -{767.} CATEC1O2 + PBZQO2 = CATE_PBZ : 3e-13*1.0 ; -{768.} CATEC1O2 + MALANHYO2 = CATE_MALc : 3e-13*1.0 ; -{769.} CATEC1O2 + NDNPHENO2 = CATE_NDN : 8.74e-11*1.0 ; -{770.} CATEC1O2 + DNPHENO2 = CATE_DNP : 4.86e-11*1.0 ; -{771.} CATEC1O2 + HOCH2CO3 = CATE_C2c : 3e-13*1.0 ; -{772.} CATEC1O2 + C5CO2OHCO3 = CATE_C5a : 3e-13*1.0 ; -{773.} CATEC1O2 + C4CO2DBCO3 = CATE_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCO3 -{774.} HCOCO3 + HCOCO3 = C2a_C2a : 3e-13*1.0 ; -{775.} HCOCO3 + HCOCH2O2 = C2a_C2b : 3e-13*1.0 ; -{776.} HCOCO3 + NPHEN1O2 = C2a_NPHb : 3e-13*1.0 ; -{777.} HCOCO3 + NNCATECO2 = C2a_NNC : 3.13e-11*1.0 ; -{778.} HCOCO3 + NCATECO2 = C2a_NCAT : 3e-13*1.0 ; -{779.} HCOCO3 + NBZQO2 = C2a_NBZb : 3e-13*1.0 ; -{780.} HCOCO3 + PBZQO2 = C2a_PBZ : 3e-13*1.0 ; -{781.} HCOCO3 + MALANHYO2 = C2a_MALc : 3e-13*1.0 ; -{782.} HCOCO3 + NDNPHENO2 = C2a_NDN : 5.63e-11*1.0 ; -{783.} HCOCO3 + DNPHENO2 = C2a_DNP : 1.75e-11*1.0 ; -{784.} HCOCO3 + HOCH2CO3 = C2a_C2c : 3e-13*1.0 ; -{785.} HCOCO3 + C5CO2OHCO3 = C2a_C5a : 3e-13*1.0 ; -{786.} HCOCO3 + C4CO2DBCO3 = C2a_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCH2O2 -{787.} HCOCH2O2 + HCOCH2O2 = C2b_C2b : 3e-13*1.0 ; -{788.} HCOCH2O2 + NPHEN1O2 = C2b_NPHb : 3e-13*1.0 ; -{789.} HCOCH2O2 + NNCATECO2 = C2b_NNC : 1.93e-11*1.0 ; -{790.} HCOCH2O2 + NCATECO2 = C2b_NCAT : 3e-13*1.0 ; -{791.} HCOCH2O2 + NBZQO2 = C2b_NBZb : 3e-13*1.0 ; -{792.} HCOCH2O2 + PBZQO2 = C2b_PBZ : 3e-13*1.0 ; -{793.} HCOCH2O2 + MALANHYO2 = C2b_MALc : 3e-13*1.0 ; -{794.} HCOCH2O2 + NDNPHENO2 = C2b_NDN : 4.43e-11*1.0 ; -{795.} HCOCH2O2 + DNPHENO2 = C2b_DNP : 5.47e-12*1.0 ; -{796.} HCOCH2O2 + HOCH2CO3 = C2b_C2c : 3e-13*1.0 ; -{797.} HCOCH2O2 + C5CO2OHCO3 = C2b_C5a : 3e-13*1.0 ; -{798.} HCOCH2O2 + C4CO2DBCO3 = C2b_C4a : 3e-13*1.0 ; -# ROOR formation: NPHEN1O2 -{799.} NPHEN1O2 + NPHEN1O2 = NPHb_NPHb : 3e-13*1.0 ; -{800.} NPHEN1O2 + NNCATECO2 = NPHb_NNC : 8.74e-11*1.0 ; -{801.} NPHEN1O2 + NCATECO2 = NPHb_NCAT : 4.86e-11*1.0 ; -{802.} NPHEN1O2 + NBZQO2 = NPHb_NBZb : 1.93e-11*1.0 ; -{803.} NPHEN1O2 + PBZQO2 = NPHb_PBZ : 3e-13*1.0 ; -{804.} NPHEN1O2 + MALANHYO2 = NPHb_MALc : 3e-13*1.0 ; -{805.} NPHEN1O2 + NDNPHENO2 = NPHb_NDN : 1e-10*1.0 ; -{806.} NPHEN1O2 + DNPHENO2 = NPHb_DNP : 7.36e-11*1.0 ; -{807.} NPHEN1O2 + HOCH2CO3 = NPHb_C2c : 3e-13*1.0 ; -{808.} NPHEN1O2 + C5CO2OHCO3 = NPHb_C5a : 3e-13*1.0 ; -{809.} NPHEN1O2 + C4CO2DBCO3 = NPHb_C4a : 3e-13*1.0 ; -# ROOR formation: NNCATECO2 -{810.} NNCATECO2 + NNCATECO2 = NNC_NNC : 1e-10*1.0 ; -{811.} NNCATECO2 + NCATECO2 = NNC_NCAT : 1e-10*1.0 ; -{812.} NNCATECO2 + NBZQO2 = NNC_NBZb : 1e-10*1.0 ; -{813.} NNCATECO2 + PBZQO2 = NNC_PBZ : 9e-11*1.0 ; -{814.} NNCATECO2 + MALANHYO2 = NNC_MALc : 8.13e-11*1.0 ; -{815.} NNCATECO2 + NDNPHENO2 = NNC_NDN : 1e-10*1.0 ; -{816.} NNCATECO2 + DNPHENO2 = NNC_DNP : 1e-10*1.0 ; -{817.} NNCATECO2 + HOCH2CO3 = NNC_C2c : 3.31e-11*1.0 ; -{818.} NNCATECO2 + C5CO2OHCO3 = NNC_C5a : 1e-10*1.0 ; -{819.} NNCATECO2 + C4CO2DBCO3 = NNC_C4a : 7.79e-11*1.0 ; -# ROOR formation: NCATECO2 -{820.} NCATECO2 + NCATECO2 = NCAT_NCAT : 1e-10*1.0 ; -{821.} NCATECO2 + NBZQO2 = NCAT_NBZb : 9e-11*1.0 ; -{822.} NCATECO2 + PBZQO2 = NCAT_PBZ : 5.12e-11*1.0 ; -{823.} NCATECO2 + MALANHYO2 = NCAT_MALc : 4.25e-11*1.0 ; -{824.} NCATECO2 + NDNPHENO2 = NCAT_NDN : 1e-10*1.0 ; -{825.} NCATECO2 + DNPHENO2 = NCAT_DNP : 1e-10*1.0 ; -{826.} NCATECO2 + HOCH2CO3 = NCAT_C2c : 3e-13*1.0 ; -{827.} NCATECO2 + C5CO2OHCO3 = NCAT_C5a : 6.5e-11*1.0 ; -{828.} NCATECO2 + C4CO2DBCO3 = NCAT_C4a : 3.91e-11*1.0 ; -# ROOR formation: NBZQO2 -{829.} NBZQO2 + NBZQO2 = NBZb_NBZb : 6.06e-11*1.0 ; -{830.} NBZQO2 + PBZQO2 = NBZb_PBZ : 2.19e-11*1.0 ; -{831.} NBZQO2 + MALANHYO2 = NBZb_MALc : 1.32e-11*1.0 ; -{832.} NBZQO2 + NDNPHENO2 = NBZb_NDN : 1e-10*1.0 ; -{833.} NBZQO2 + DNPHENO2 = NBZb_DNP : 1e-10*1.0 ; -{834.} NBZQO2 + HOCH2CO3 = NBZb_C2c : 3e-13*1.0 ; -{835.} NBZQO2 + C5CO2OHCO3 = NBZb_C5a : 3.56e-11*1.0 ; -{836.} NBZQO2 + C4CO2DBCO3 = NBZb_C4a : 9.78e-12*1.0 ; -# ROOR formation: PBZQO2 -{837.} PBZQO2 + PBZQO2 = PBZ_PBZ : 3e-13*1.0 ; -{838.} PBZQO2 + MALANHYO2 = PBZ_MALc : 3e-13*1.0 ; -{839.} PBZQO2 + NDNPHENO2 = PBZ_NDN : 1e-10*1.0 ; -{840.} PBZQO2 + DNPHENO2 = PBZ_DNP : 7.62e-11*1.0 ; -{841.} PBZQO2 + HOCH2CO3 = PBZ_C2c : 3e-13*1.0 ; -{842.} PBZQO2 + C5CO2OHCO3 = PBZ_C5a : 3e-13*1.0 ; -{843.} PBZQO2 + C4CO2DBCO3 = PBZ_C4a : 3e-13*1.0 ; -# ROOR formation: MALANHYO2 -{844.} MALANHYO2 + MALANHYO2 = MALc_MALc : 3e-13*1.0 ; -{845.} MALANHYO2 + NDNPHENO2 = MALc_NDN : 1e-10*1.0 ; -{846.} MALANHYO2 + DNPHENO2 = MALc_DNP : 6.75e-11*1.0 ; -{847.} MALANHYO2 + HOCH2CO3 = MALc_C2c : 3e-13*1.0 ; -{848.} MALANHYO2 + C5CO2OHCO3 = MALc_C5a : 3e-13*1.0 ; -{849.} MALANHYO2 + C4CO2DBCO3 = MALc_C4a : 3e-13*1.0 ; -# ROOR formation: NDNPHENO2 -{850.} NDNPHENO2 + NDNPHENO2 = NDN_NDN : 1e-10*1.0 ; -{851.} NDNPHENO2 + DNPHENO2 = NDN_DNP : 1e-10*1.0 ; -{852.} NDNPHENO2 + HOCH2CO3 = NDN_C2c : 5.81e-11*1.0 ; -{853.} NDNPHENO2 + C5CO2OHCO3 = NDN_C5a : 1e-10*1.0 ; -{854.} NDNPHENO2 + C4CO2DBCO3 = NDN_C4a : 1e-10*1.0 ; -# ROOR formation: DNPHENO2 -{855.} DNPHENO2 + DNPHENO2 = DNP_DNP : 1e-10*1.0 ; -{856.} DNPHENO2 + HOCH2CO3 = DNP_C2c : 1.93e-11*1.0 ; -{857.} DNPHENO2 + C5CO2OHCO3 = DNP_C5a : 9e-11*1.0 ; -{858.} DNPHENO2 + C4CO2DBCO3 = DNP_C4a : 6.41e-11*1.0 ; -# ROOR formation: HOCH2CO3 -{859.} HOCH2CO3 + HOCH2CO3 = C2c_C2c : 3e-13*1.0 ; -{860.} HOCH2CO3 + C5CO2OHCO3 = C2c_C5a : 3e-13*1.0 ; -{861.} HOCH2CO3 + C4CO2DBCO3 = C2c_C4a : 3e-13*1.0 ; -# ROOR formation: C5CO2OHCO3 -{862.} C5CO2OHCO3 + C5CO2OHCO3 = C5a_C5a : 1.06e-11*1.0 ; -{863.} C5CO2OHCO3 + C4CO2DBCO3 = C5a_C4a : 3e-13*1.0 ; -# ROOR formation: C4CO2DBCO3 -{864.} C4CO2DBCO3 + C4CO2DBCO3 = C4a_C4a : 3e-13*1.0 ; - -#RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo_RO_O6 = BZeo_RO2_O8 : KDEC*0.2; -{866.} BZo_RO_O8 = BZeo_RO2_O10 : KDEC*0.1; -{867.} BZeo_RO_O5 = BZo_RO2_O7 : KDEC*0.45; -{868.} BZeo_RO_O7 = BZo_RO2_O9 : KDEC*0.35; -{869.} BZeo_RO_O9 = BZo_RO2_O11 : KDEC*0.45; - -#Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.004; -{871.} BZo_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.001; -{872.} BZo_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.02; -{873.} BZeo_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.45; -{874.} BZeo_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.007; -{875.} BZeo_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.45; - - -#RO fragmentation: RO -> fragdummy -{876.} BZo_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.8; -{877.} BZo_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.88; -{878.} BZo_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.43; -{879.} BZeo_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.1; -{880.} BZeo_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.64; -{881.} BZeo_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.1; - -#RO2 undergoing H-shift and forming carbonyl radical (RC=O*) -#(RC=O*) undergoing CO scission and adding O2 to from C5RO2 again: -#RO2 -> C5_RO2 -{882.} BZo_RO2_O7 = C5_RO2_O8 + CO : 0.6 ; -{883.} BZo_RO2_O9 = C5_RO2_O10 + CO : 0.014 ; -{884.} BZeo_RO2_O6 = C5_RO2_O7 + CO : 0.8 ; -{885.} BZeo_RO2_O8 = C5_RO2_O9 + CO : 0.06 ; - -#RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O -{886.} BZo_RO2_O7 = BZouni_O6_O + OH : 0.01 ; -{887.} BZo_RO2_O9 = BZouni_O8_O + OH : 0.01 ; -{888.} BZo_RO2_O11 = BZouni_O10_O + OH : 0.01 ; -{889.} BZeo_RO2_O6 = BZeouni_O5_O + HO2 : 0.01 ; -{890.} BZeo_RO2_O8 = BZeouni_O7_O + HO2 : 0.01 ; -{891.} BZeo_RO2_O10 = BZeouni_O9_O + HO2 : 0.01 ; -{892.} C5_RO2_O6 = C5euni_O5_O + OH : 0.3 ; -{893.} C5_RO2_O7 = C5uni_O6_O + OH : 0.8 ; -{894.} C5_RO2_O8 = C5euni_O7_O + OH : 0.8 ; -{895.} C5_RO2_O9 = C5uni_O8_O + HO2 : 0.01 ; -{896.} C5_RO2_O10 = C5euni_O9_O + HO2 : 0.01 ; - -#These are the CARENE reaction rates used by Roldin et al, (NCOMMS 2019). -# Assumption: CARENE form the same MCM oxidation products as APINENE. -{} APINOOA = C107O2 + OH : KDEC*0.55*0.90 ; -{} APINOOA = C109O2 + OH : KDEC*0.45*0.90 ; -{} APINOOA = C10H15O2O2 + OH : KDEC*0.10 ; -{} LIMOOA = LIMALAO2 + OH : KDEC*0.5*0.7 ; -{} LIMOOA = LIMALBO2 + OH : KDEC*0.5*0.7 ; -{} LIMOOA = C10H15O2O2 + OH : KDEC*0.30 ; -{} APINENE + OH = C10H17O3O2 : 0.025*1.2E-11*EXP(440/TEMP); -{} BPINENE + OH = C10H17O3O2 : 0.01*2.38E-11*EXP(357/TEMP); -{} LIMONENE + OH = C10H17O3O2 : 0.01*4.28D-11*EXP(401/TEMP); -{} CARENE + OH = C10H17O3O2 : 0.025*1.60D-11*EXP(500./TEMP); -{} C10H15O2O2 = C10H15O4O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O3O2 = C10H15O5O2 : 1.2D18*exp(-1.2077D4/TEMP); -{} C10H15O4O2 = C10H15O6O2 : 1.2D18*exp(-1.2077D4/TEMP); -{} C10H15O5O2 = C10H15O7O2 : 6D17*exp(-1.2077D4/TEMP); -{} C10H15O6O2 = C10H15O8O2 : 2D17*exp(-1.2077D4/TEMP); -{} C10H15O7O2 = C10H15O9O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O8O2 = C10H15O10O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O9O2 = C10H15O11O2 : 1.2D16*exp(-1.2077D4/TEMP); -{} C10H15O10O2 = C10H15O12O2 : 0.0; -{} C10H15O2O = C10H15O3O2 : KDEC ; -{} C10H15O3O = C10H15O4O2 : KDEC ; -{} C10H15O4O = C10H15O5O2 : KDEC ; -{} C10H15O5O = C10H15O6O2 : KDEC ; -{} C10H15O6O = C10H15O7O2 : KDEC ; -{} C10H15O7O = C10H15O8O2 : KDEC ; -{} C10H15O8O = C10H15O9O2 : KDEC ; -{} C10H15O9O = C10H15O10O2 : KDEC ; -{} C10H15O10O = C10H15O11O2 : KDEC ; -{} C10H15O11O = C10H15O12O2 : KDEC ; -{} C10H15O2O2 + NO = C10H15O2O + NO2 : KRO2NO*1.0 ; -{} C10H15O3O2 + NO = C10H15O3O + NO2 : KRO2NO*1.0 ; -{} C10H15O4O2 + NO = C10H15O4O + NO2 : KRO2NO*1.0 ; -{} C10H15O5O2 + NO = C10H15O5O + NO2 : KRO2NO*0.9 ; -{} C10H15O6O2 + NO = C10H15O6O + NO2 : KRO2NO*0.85 ; -{} C10H15O7O2 + NO = C10H15O7O + NO2 : KRO2NO*0.8 ; -{} C10H15O8O2 + NO = C10H15O8O + NO2 : KRO2NO*0.6 ; -{} C10H15O9O2 + NO = C10H15O9O + NO2 : KRO2NO*0.5 ; -{} C10H15O10O2 + NO = C10H15O10O + NO2 : KRO2NO*0.3 ; -{} C10H15O11O2 + NO = C10H15O11O + NO2 : 0.0 ; -{} C10H15O12O2 + NO = C10H15O12O + NO2 : 0.0 ; -{} C10H15O2O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{} C10H15O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.15 ; -{} C10H15O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{} C10H15O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.4 ; -{} C10H15O9O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{} C10H15O10O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.7 ; -{} C10H15O11O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} C10H15O12O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} C10H15O2O2 + NO = C10H14O3 + NO2 + HO2 : 0.0 ; -{} C10H15O3O2 + NO = C10H14O4 + NO2 + HO2 : 0.0 ; -{} C10H15O4O2 + NO = C10H14O5 + NO2 + HO2 : 0.0 ; -{} C10H15O5O2 + NO = C10H14O6 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{} C10H15O6O2 + NO = C10H14O7 + NO2 + HO2 : 0.6*KRO2NO*0.15*7D0/10D0 ; -{} C10H15O7O2 + NO = C10H14O8 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{} C10H15O8O2 + NO = C10H14O9 + NO2 + HO2 : 0.6*KRO2NO*0.4*7D0/10D0 ; -{} C10H15O9O2 + NO = C10H14O10 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{} C10H15O10O2 + NO = C10H14O11 + NO2 + HO2 : 0.6*KRO2NO*0.7*7D0/10D0 ; -{} C10H15O11O2 + NO = C10H14O12 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} C10H15O12O2 + NO = C10H14O13 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} C10H15O2O2 + NO = C10H15O2NO3 : 0.0 ; -{} C10H15O3O2 + NO = C10H15O3NO3 : 0.0 ; -{} C10H15O4O2 + NO = C10H15O4NO3 : 0.0 ; -{} C10H15O5O2 + NO = C10H15O5NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{} C10H15O6O2 + NO = C10H15O6NO3 : 0.6*KRO2NO*0.15*3D0/10D0 ; -{} C10H15O7O2 + NO = C10H15O7NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{} C10H15O8O2 + NO = C10H15O8NO3 : 0.6*KRO2NO*0.4*3D0/10D0 ; -{} C10H15O9O2 + NO = C10H15O9NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{} C10H15O10O2 + NO = C10H15O10NO3 : 0.6*KRO2NO*0.7*3D0/10D0 ; -{} C10H15O11O2 + NO = C10H15O11NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} C10H15O12O2 + NO = C10H15O12NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} C10H15O2O2 + HO2 = C10H16O4iso1 : KRO2HO2 ; -{} C10H15O3O2 + HO2 = C10H16O5iso1 : KRO2HO2 ; -{} C10H15O4O2 + HO2 = C10H16O6iso1 : KRO2HO2 ; -{} C10H15O5O2 + HO2 = C10H16O7iso1 : KRO2HO2 ; -{} C10H15O6O2 + HO2 = C10H16O8iso1 : KRO2HO2 ; -{} C10H15O7O2 + HO2 = C10H16O9iso1 : KRO2HO2 ; -{} C10H15O8O2 + HO2 = C10H16O10 : KRO2HO2 ; -{} C10H15O9O2 + HO2 = C10H16O11 : KRO2HO2 ; -{} C10H15O10O2 + HO2 = C10H16O12 : KRO2HO2 ; -{} C10H15O11O2 + HO2 = C10H16O13 : KRO2HO2 ; -{} C10H15O12O2 + HO2 = C10H16O14 : KRO2HO2 ; -{} APINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} APINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} APINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C107O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C109O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C106O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} C920CO3 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} C108O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} PINALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C96CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C923CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALBO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALAO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} NAPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} BPINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C918CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} NC102O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NC101O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NLIMO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NC91CO3 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} C96O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C89CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C920O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C97O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C85CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C811CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C921O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C98O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C922O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} C923O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C924O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C816CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} NORLIMO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMKAO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} LMKBO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C926O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C817CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMLKAO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMLKBO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C823CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C925O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} NOPINAO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINBO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINCO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINDO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C918O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C9DCO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C915O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C917O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C919O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C914O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C916O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C88CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C87CO3 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} C822CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} NLMKAO2 + C10H15O2O2 = C19H29O5NO3 : 1E-13 ; -{} C85O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C89O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C86O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C811O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C810O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C812O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C813O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C729CO3 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C816O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C817O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C826O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C822O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C818O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C823O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C819O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C727CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C731CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C824O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C820O2 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{} C825O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C821O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C732CO3 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{} C8BCO2 + C10H15O2O2 = C18H26O4 : 1E-13 ; -{} C88O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C718CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C87O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C721CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} NC826O2 + C10H15O2O2 = C18H27O6NO3 : 1E-13 ; -{} APINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} APINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} APINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C107O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C109O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C106O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} C920CO3 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} C108O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} PINALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C96CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C923CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALBO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALAO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} NAPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} BPINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C918CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} NC102O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NC101O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NLIMO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NC91CO3 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} C96O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C89CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C920O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C97O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C85CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C811CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C921O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C98O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C922O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} C923O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C924O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C816CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} NORLIMO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMKAO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} LMKBO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C926O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C817CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMLKAO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMLKBO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C823CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C925O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} NOPINAO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINBO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINCO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINDO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C918O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C9DCO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C915O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C917O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C919O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C914O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C916O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C88CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C87CO3 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} C822CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} NLMKAO2 + C10H15O3O2 = C19H29O6NO3 : 1E-13 ; -{} C85O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C89O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C86O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C811O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C810O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C812O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C813O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C729CO3 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C816O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C817O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C826O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C822O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C818O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C823O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C819O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C727CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C731CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C824O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C820O2 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{} C825O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C821O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C732CO3 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{} C8BCO2 + C10H15O3O2 = C18H26O5 : 1E-13 ; -{} C88O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C718CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C87O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C721CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} NC826O2 + C10H15O3O2 = C18H27O7NO3 : 1E-13 ; -{} APINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} APINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} APINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C107O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C109O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C106O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} C920CO3 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} C108O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} PINALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C96CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C923CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALBO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALAO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} NAPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} BPINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C918CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} NC102O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NC101O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NLIMO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NC91CO3 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} C96O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C89CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C920O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C97O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C85CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C811CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C921O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C98O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C922O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} C923O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C924O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C816CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} NORLIMO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMKAO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} LMKBO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C926O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C817CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMLKAO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMLKBO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C823CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C925O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} NOPINAO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINBO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINCO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINDO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C918O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C9DCO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C915O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C917O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C919O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C914O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C916O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C88CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C87CO3 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} C822CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} NLMKAO2 + C10H15O4O2 = C19H29O7NO3 : 1E-13 ; -{} C85O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C89O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C86O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C811O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C810O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C812O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C813O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C729CO3 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C816O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C817O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C826O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C822O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C818O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C823O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C819O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C727CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C731CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C824O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C820O2 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{} C825O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C821O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C732CO3 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{} C8BCO2 + C10H15O4O2 = C18H26O6 : 1E-13 ; -{} C88O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C718CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C87O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C721CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} NC826O2 + C10H15O4O2 = C18H27O8NO3 : 1E-13 ; -{} APINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} APINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} APINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C107O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C109O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C106O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} C920CO3 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} C108O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} PINALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C96CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C923CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALBO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALAO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} NAPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NAPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} BPINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C918CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} NC102O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NC101O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NLIMO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NLIMALO2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NC91CO3 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NBPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NBPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} C96O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C89CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C920O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C97O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C85CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C811CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C921O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C98O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C922O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} C923O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C924O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C816CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} NORLIMO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMKAO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} LMKBO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C926O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C817CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMLKAO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMLKBO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C823CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C925O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} NOPINAO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINBO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINCO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINDO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C918O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C9DCO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C915O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C917O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C919O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C914O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C916O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C88CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C87CO3 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} C822CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} NLMKAO2 + C10H15O5O2 = C19H29O8NO3 : 5E-13 ; -{} C85O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C89O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C86O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C811O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C810O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C812O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C813O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C729CO3 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C816O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C817O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C826O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C822O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C818O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C823O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C819O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C727CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C731CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C824O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C820O2 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{} C825O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C821O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C732CO3 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{} C8BCO2 + C10H15O5O2 = C18H26O7 : 5E-13 ; -{} C88O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C718CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C87O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C721CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} NC826O2 + C10H15O5O2 = C18H27O9NO3 : 5E-13 ; -{} APINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} APINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} APINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C107O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C109O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C106O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} C920CO3 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} C108O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} PINALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C96CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C923CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALBO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALAO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} NAPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NAPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} BPINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C918CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} NC102O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NC101O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NLIMO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NLIMALO2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NC91CO3 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NBPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NBPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} C96O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C89CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C920O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C97O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C85CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C811CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C921O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C98O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C922O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} C923O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C924O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C816CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} NORLIMO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMKAO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} LMKBO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C926O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C817CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMLKAO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMLKBO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C823CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C925O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} NOPINAO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINBO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINCO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINDO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C918O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C9DCO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C915O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C917O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C919O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C914O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C916O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C88CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C87CO3 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} C822CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} NLMKAO2 + C10H15O6O2 = C19H29O9NO3 : 2E-12 ; -{} C85O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C89O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C86O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C811O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C810O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C812O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C813O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C729CO3 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C816O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C817O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C826O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C822O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C818O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C823O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C819O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C727CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C731CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C824O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C820O2 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{} C825O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C821O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C732CO3 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{} C8BCO2 + C10H15O6O2 = C18H26O8 : 2E-12 ; -{} C88O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C718CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C87O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C721CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} NC826O2 + C10H15O6O2 = C18H27O10NO3 : 2E-12 ; -{} APINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} APINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} APINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C107O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C109O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C106O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} C920CO3 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} C108O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} PINALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C96CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C923CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALBO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALAO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} NAPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NAPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} BPINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C918CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} NC102O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NC101O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NLIMO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NLIMALO2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NC91CO3 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NBPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NBPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} C96O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C89CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C920O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C97O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C85CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C811CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C921O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C98O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C922O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} C923O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C924O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C816CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} NORLIMO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMKAO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} LMKBO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C926O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C817CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMLKAO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMLKBO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C823CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C925O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} NOPINAO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINBO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINCO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINDO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C918O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C9DCO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C915O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C917O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C919O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C914O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C916O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C88CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C87CO3 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} C822CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} NLMKAO2 + C10H15O7O2 = C19H29O10NO3 : 3E-12 ; -{} C85O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C89O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C86O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C811O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C810O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C812O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C813O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C729CO3 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C816O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C817O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C826O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C822O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C818O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C823O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C819O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C727CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C731CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C824O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C820O2 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{} C825O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C821O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C732CO3 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{} C8BCO2 + C10H15O7O2 = C18H26O9 : 3E-12 ; -{} C88O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C718CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C87O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C721CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} NC826O2 + C10H15O7O2 = C18H27O11NO3 : 3E-12 ; -{} APINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} APINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} APINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C107O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C109O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C106O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} C920CO3 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} C108O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} PINALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C96CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C923CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALBO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALAO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} NAPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NAPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} BPINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C918CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} NC102O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NC101O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NLIMO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NLIMALO2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NC91CO3 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NBPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NBPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} C96O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C89CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C920O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C97O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C85CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C811CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C921O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C98O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C922O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} C923O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C924O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C816CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} NORLIMO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMKAO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} LMKBO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C926O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C817CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMLKAO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMLKBO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C823CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C925O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} NOPINAO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINBO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINCO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINDO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C918O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C9DCO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C915O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C917O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C919O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C914O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C916O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C88CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C87CO3 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} C822CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} NLMKAO2 + C10H15O8O2 = C19H29O11NO3 : 3E-12 ; -{} C85O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C89O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C86O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C811O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C810O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C812O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C813O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C729CO3 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C816O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C817O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C826O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C822O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C818O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C823O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C819O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C727CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C731CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C824O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C820O2 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{} C825O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C821O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C732CO3 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{} C8BCO2 + C10H15O8O2 = C18H26O10 : 3E-12 ; -{} C88O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C718CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C87O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C721CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} NC826O2 + C10H15O8O2 = C18H27O12NO3 : 3E-12 ; -{} APINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} APINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} APINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C107O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C109O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C106O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} C920CO3 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} C108O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} PINALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C96CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C923CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALBO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALAO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} NAPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} BPINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C918CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} NC102O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NC101O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NLIMO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NC91CO3 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} C96O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C89CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C920O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C97O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C85CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C811CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C921O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C98O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C922O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} C923O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C924O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C816CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} NORLIMO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMKAO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} LMKBO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C926O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C817CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMLKAO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMLKBO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C823CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C925O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} NOPINAO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINBO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINCO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINDO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C918O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C9DCO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C915O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C917O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C919O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C914O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C916O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C88CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C87CO3 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} C822CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} NLMKAO2 + C10H15O9O2 = C19H29O12NO3 : 5E-12 ; -{} C85O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C89O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C86O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C811O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C810O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C812O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C813O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C729CO3 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C816O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C817O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C826O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C822O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C818O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C823O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C819O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C727CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C731CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C824O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C820O2 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{} C825O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C821O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C732CO3 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{} C8BCO2 + C10H15O9O2 = C18H26O11 : 5E-12 ; -{} C88O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C718CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C87O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C721CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} NC826O2 + C10H15O9O2 = C18H27O13NO3 : 5E-12 ; -{} APINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} APINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} APINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C107O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C109O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C106O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} C920CO3 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} C108O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} PINALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C96CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C923CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALBO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALAO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} NAPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} BPINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C918CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} NC102O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NC101O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NLIMO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NC91CO3 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} C96O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C89CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C920O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C97O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C85CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C811CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C921O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C98O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C922O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} C923O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C924O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C816CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} NORLIMO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMKAO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} LMKBO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C926O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C817CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMLKAO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMLKBO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C823CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C925O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} NOPINAO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINBO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINCO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINDO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C918O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C9DCO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C915O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C917O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C919O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C914O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C916O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C88CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C87CO3 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} C822CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} NLMKAO2 + C10H15O10O2 = C19H29O13NO3 : 5E-12 ; -{} C85O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C89O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C86O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C811O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C810O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C812O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C813O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C729CO3 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C816O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C817O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C826O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C822O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C818O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C823O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C819O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C727CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C731CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C824O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C820O2 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{} C825O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C821O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C732CO3 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{} C8BCO2 + C10H15O10O2 = C18H26O12 : 5E-12 ; -{} C88O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C718CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C87O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C721CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} NC826O2 + C10H15O10O2 = C18H27O14NO3 : 5E-12 ; -{} APINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} APINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} APINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C107O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C109O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C106O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} C920CO3 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} C108O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} PINALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C96CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C923CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALBO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALAO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} NAPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} BPINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C918CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} NC102O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NC101O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NLIMO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NC91CO3 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} C96O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C89CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C920O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C97O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C85CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C811CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C921O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C98O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C922O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} C923O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C924O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C816CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} NORLIMO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMKAO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} LMKBO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C926O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C817CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMLKAO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMLKBO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C823CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C925O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} NOPINAO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINBO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINCO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINDO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C918O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C9DCO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C915O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C917O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C919O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C914O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C916O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C88CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C87CO3 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} C822CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} NLMKAO2 + C10H15O11O2 = C19H29O14NO3 : 5E-12 ; -{} C85O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C89O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C86O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C811O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C810O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C812O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C813O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C729CO3 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C816O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C817O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C826O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C822O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C818O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C823O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C819O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C727CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C731CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C824O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C820O2 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{} C825O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C821O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C732CO3 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{} C8BCO2 + C10H15O11O2 = C18H26O13 : 5E-12 ; -{} C88O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C718CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C87O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C721CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} NC826O2 + C10H15O11O2 = C18H27O15NO3 : 5E-12 ; -{} APINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} APINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} APINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C107O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C109O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C106O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C920CO3 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{} C108O2 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{} PINALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C96CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C923CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALBO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALAO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} NAPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} BPINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C918CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} NC102O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NC101O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NLIMO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NC91CO3 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} -{} C96O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C89CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C920O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C97O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C85CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C811CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C921O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C98O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C922O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} C923O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C924O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C816CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} NORLIMO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMKAO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} LMKBO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C926O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C817CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMLKAO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMLKBO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C823CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C925O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} NOPINAO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINBO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINCO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINDO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C918O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C9DCO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C915O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C917O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C919O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C914O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C916O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C88CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C87CO3 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} C822CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} NLMKAO2 + C10H15O12O2 = C19H29O15NO3 : 5E-12 ; -{} -{} C85O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C89O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C86O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C811O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C810O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C812O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C813O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C729CO3 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C816O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C817O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C826O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C822O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C818O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C823O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C819O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C727CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C731CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C824O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C820O2 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{} C825O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C821O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C732CO3 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{} C8BCO2 + C10H15O12O2 = C18H26O14 : 5E-12 ; -{} C88O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C718CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C87O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C721CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} NC826O2 + C10H15O12O2 = C18H27O16NO3 : 5E-12 ; -{} C10H15O2O2 = C10H14O3 : 1E-12*0.2*RO2 ; -{} C10H15O2O2 = C10H15O2O : 1E-12*0.6*RO2 ; -{} C10H15O2O2 = C10H16O3 : 1E-12*0.2*RO2 ; -{} -{} C10H15O3O2 = C10H14O4 : 5E-12*0.2*RO2 ; -{} C10H15O3O2 = C10H15O3O : 5E-12*0.6*RO2 ; -{} C10H15O3O2 = C10H16O4iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O4O2 = C10H14O5 : 5E-12*0.2*RO2 ; -{} C10H15O4O2 = C10H15O4O : 5E-12*0.6*RO2 ; -{} C10H15O4O2 = C10H16O5iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O5O2 = C10H14O6 : 5E-12*0.2*RO2 ; -{} C10H15O5O2 = C10H15O5O : 5E-12*0.6*RO2 ; -{} C10H15O5O2 = C10H16O6iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O6O2 = C10H14O7 : 7E-12*0.4*RO2 ; -{} C10H15O6O2 = C10H15O6O : 7E-12*0.4*RO2 ; -{} C10H15O6O2 = C10H16O7iso1 : 7E-12*0.2*RO2 ; -{} -{} C10H15O7O2 = C10H14O8 : 8E-12*0.2*RO2 ; -{} C10H15O7O2 = C10H15O7O : 8E-12*0.4*RO2 ; -{} C10H15O7O2 = C10H16O8iso1 : 8E-12*0.4*RO2 ; -{} -{} C10H15O8O2 = C10H14O9 : 9E-12*0.4*RO2 ; -{} C10H15O8O2 = C10H15O8O : 9E-12*0.2*RO2 ; -{} C10H15O8O2 = C10H16O9iso1 : 9E-12*0.4*RO2 ; -{} -{} C10H15O9O2 = C10H14O10 : 1E-11*0.3*RO2 ; -{} C10H15O9O2 = C10H15O9O : 1E-11*0.2*RO2 ; -{} C10H15O9O2 = C10H16O10 : 1E-11*0.5*RO2 ; -{} -{} C10H15O10O2 = C10H14O11 : 1E-11*0.5*RO2 ; -{} C10H15O10O2 = C10H15O10O : 1E-11*0.2*RO2 ; -{} C10H15O10O2 = C10H16O11 : 1E-11*0.3*RO2 ; -{} -{} C10H15O11O2 = C10H14O12 : 1E-11*0.4*RO2 ; -{} C10H15O11O2 = C10H15O11O : 1E-11*0.2*RO2 ; -{} C10H15O11O2 = C10H16O12 : 1E-11*0.4*RO2 ; -{} -{} C10H15O12O2 = C10H14O13 : 1E-11*0.5*RO2 ; -{} C10H15O12O2 = C10H15O12O : 1E-11*0.0*RO2 ; -{} C10H15O12O2 = C10H16O13 : 1E-11*0.5*RO2 ; -{} -{} C107O2 = C10H15O2O : 9.20D-14*RO2*0.1 ; -{} C107O2 = C107O : 9.20D-14*0.7*RO2*0.9 ; -{} C107O2 = C107OH : 9.20D-14*0.3*RO2*0.9 ; -{} -{} C10H17O3O2 = C10H17O5O2 : 2D17*exp(-1.2077D4/TEMP); -{} C10H17O4O2 = C10H17O6O2 : 6D16*exp(-1.2077D4/TEMP); -{} C10H17O5O2 = C10H17O7O2 : 6D16*exp(-1.2077D4/TEMP); -{} C10H17O6O2 = C10H17O8O2 : 3D16*exp(-1.2077D4/TEMP); -{} -{} C10H17O3O = C10H17O4O2 : KDEC ; -{} C10H17O4O = C10H17O5O2 : KDEC ; -{} C10H17O5O = C10H17O6O2 : KDEC ; -{} C10H17O6O = C10H17O7O2 : KDEC ; -{} C10H17O7O = C10H17O8O2 : KDEC ; -{} -{} C10H17O3O2 + NO = C10H17O3O + NO2 : 1.0*KRO2NO ; -{} C10H17O4O2 + NO = C10H17O4O + NO2 : 0.9*KRO2NO ; -{} C10H17O5O2 + NO = C10H17O5O + NO2 : 0.8*KRO2NO ; -{} C10H17O6O2 + NO = C10H17O6O + NO2 : 0.7*KRO2NO ; -{} C10H17O7O2 + NO = C10H17O7O + NO2 : 0.5*KRO2NO ; -{} -{} C10H17O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H17O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{} C10H17O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{} C10H17O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.3 ; -{} C10H17O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{} C10H17O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} -{} C10H17O3O2 + NO = C10H16O4iso2 + NO2 + HO2 : 0.0 ; -{} C10H17O4O2 + NO = C10H16O5iso2 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{} C10H17O5O2 + NO = C10H16O6iso2 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{} C10H17O6O2 + NO = C10H16O7iso2 + NO2 + HO2 : 0.6*KRO2NO*0.3*7D0/10D0 ; -{} C10H17O7O2 + NO = C10H16O8iso2 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{} C10H17O8O2 + NO = C10H16O9iso2 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} -{} C10H17O3O2 + NO = C10H17O3NO3 : 0.0 ; -{} C10H17O4O2 + NO = C10H17O4NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{} C10H17O5O2 + NO = C10H17O5NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{} C10H17O6O2 + NO = C10H17O6NO3 : 0.6*KRO2NO*0.3*3D0/10D0 ; -{} C10H17O7O2 + NO = C10H17O7NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{} C10H17O8O2 + NO = C10H17O8NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} -{} C10H17O3O2 + HO2 = C10H18O5 : KRO2HO2 ; -{} C10H17O4O2 + HO2 = C10H18O6 : KRO2HO2 ; -{} C10H17O5O2 + HO2 = C10H18O7 : KRO2HO2 ; -{} C10H17O6O2 + HO2 = C10H18O8 : KRO2HO2 ; -{} C10H17O7O2 + HO2 = C10H18O9 : KRO2HO2 ; -{} C10H17O8O2 + HO2 = C10H18O10 : KRO2HO2 ; -{} -{} APINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} APINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} APINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} C107O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C109O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C106O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} C920CO3 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} C108O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} PINALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C96CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C923CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALBO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALAO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} NAPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NAPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} BPINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} BPINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} BPINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} C918CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} NC102O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NC101O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NLIMO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NLIMALO2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NC91CO3 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NBPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NBPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} -{} C96O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C89CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C920O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C97O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C85CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C811CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C921O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C98O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C922O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} C923O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C924O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C816CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} NORLIMO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMKAO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} LMKBO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C926O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C817CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMLKAO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMLKBO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C823CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C925O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} NOPINAO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINBO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINCO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINDO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C918O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C9DCO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C915O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C917O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C919O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C914O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C916O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C88CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C87CO3 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} C822CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} NLMKAO2 + C10H17O3O2 = C19H33O6NO3 : 1E-13 ; -{} -{} C85O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C89O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C86O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C811O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C810O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C812O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C813O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C729CO3 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C816O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C817O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C826O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C822O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C818O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C823O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C819O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C727CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C731CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C824O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C820O2 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{} C825O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C821O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C732CO3 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{} C8BCO2 + C10H17O3O2 = C18H30O5 : 1E-13 ; -{} C88O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C718CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C87O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C721CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} NC826O2 + C10H17O3O2 = C18H31O7NO3 : 1E-13 ; -{} -{} APINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} APINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} APINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} C107O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C109O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C106O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} C920CO3 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} C108O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} PINALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C96CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C923CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALBO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALAO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} NAPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NAPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} BPINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} BPINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} BPINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} C918CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} NC102O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NC101O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NLIMO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NLIMALO2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NC91CO3 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NBPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NBPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} -{} C96O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C89CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C920O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C97O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C85CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C811CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C921O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C98O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C922O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} C923O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C924O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C816CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} NORLIMO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMKAO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} LMKBO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C926O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C817CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMLKAO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMLKBO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C823CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C925O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} NOPINAO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINBO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINCO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINDO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C918O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C9DCO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C915O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C917O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C919O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C914O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C916O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C88CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C87CO3 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} C822CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} NLMKAO2 + C10H17O4O2 = C19H33O7NO3 : 1E-13 ; -{} -{} C85O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C89O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C86O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C811O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C810O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C812O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C813O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C729CO3 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C816O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C817O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C826O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C822O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C818O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C823O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C819O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C727CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C731CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C824O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C820O2 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{} C825O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C821O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C732CO3 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{} C8BCO2 + C10H17O4O2 = C18H30O6 : 1E-13 ; -{} C88O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C718CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C87O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C721CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} NC826O2 + C10H17O4O2 = C18H31O8NO3 : 1E-13 ; -{} -{} APINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} APINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} APINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} C107O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C109O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C106O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} C920CO3 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} C108O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} PINALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C96CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C923CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALBO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALAO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} NAPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NAPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} BPINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} BPINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} BPINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} C918CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} NC102O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NC101O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NLIMO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NLIMALO2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NC91CO3 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NBPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NBPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} -{} C96O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C89CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C920O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C97O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C85CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C811CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C921O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C98O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C922O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} C923O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C924O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C816CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} NORLIMO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMKAO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} LMKBO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C926O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C817CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMLKAO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMLKBO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C823CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C925O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} NOPINAO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINBO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINCO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINDO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C918O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C9DCO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C915O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C917O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C919O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C914O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C916O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C88CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C87CO3 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} C822CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} NLMKAO2 + C10H17O5O2 = C19H33O8NO3 : 5E-13 ; -{} -{} C85O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C89O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C86O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C811O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C810O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C812O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C813O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C729CO3 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C816O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C817O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C826O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C822O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C818O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C823O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C819O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C727CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C731CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C824O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C820O2 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{} C825O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C821O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C732CO3 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{} C8BCO2 + C10H17O5O2 = C18H30O7 : 5E-13 ; -{} C88O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C718CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C87O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C721CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} NC826O2 + C10H17O5O2 = C18H31O9NO3 : 5E-13 ; -{} -{} APINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} APINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} APINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} C107O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C109O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C106O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} C920CO3 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} C108O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} PINALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C96CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C923CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALBO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALAO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} NAPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NAPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} BPINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} BPINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} BPINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} C918CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} NC102O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NC101O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NLIMO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NLIMALO2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NC91CO3 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NBPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NBPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} -{} C96O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C89CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C920O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C97O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C85CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C811CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C921O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C98O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C922O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} C923O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C924O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C816CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} NORLIMO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMKAO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} LMKBO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C926O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C817CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMLKAO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMLKBO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C823CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C925O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} NOPINAO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINBO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINCO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINDO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C918O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C9DCO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C915O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C917O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C919O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C914O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C916O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C88CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C87CO3 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} C822CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} NLMKAO2 + C10H17O6O2 = C19H33O9NO3 : 2E-12 ; -{} -{} C85O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C89O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C86O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C811O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C810O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C812O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C813O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C729CO3 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C816O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C817O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C826O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C822O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C818O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C823O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C819O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C727CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C731CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C824O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C820O2 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{} C825O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C821O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C732CO3 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{} C8BCO2 + C10H17O6O2 = C18H30O8 : 2E-12 ; -{} C88O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C718CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C87O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C721CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} NC826O2 + C10H17O6O2 = C18H31O10NO3 : 2E-12 ; -{} -{} APINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} APINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} APINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} C107O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C109O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C106O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} C920CO3 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} C108O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} PINALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C96CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C923CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALBO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALAO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} NAPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NAPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} BPINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} BPINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} BPINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} C918CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} NC102O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NC101O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NLIMO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NLIMALO2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NC91CO3 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NBPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NBPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} -{} C96O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C89CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C920O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C97O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C85CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C811CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C921O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C98O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C922O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} C923O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C924O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C816CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} NORLIMO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMKAO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} LMKBO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C926O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C817CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMLKAO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMLKBO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C823CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C925O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} NOPINAO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINBO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINCO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINDO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C918O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C9DCO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C915O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C917O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C919O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C914O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C916O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C88CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C87CO3 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} C822CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} NLMKAO2 + C10H17O7O2 = C19H33O10NO3 :3E-12 ; -{} -{} C85O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C89O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C86O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C811O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C810O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C812O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C813O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C729CO3 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C816O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C817O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C826O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C822O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C818O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C823O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C819O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C727CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C731CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C824O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C820O2 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{} C825O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C821O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C732CO3 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{} C8BCO2 + C10H17O7O2 = C18H30O9 : 3E-12 ; -{} C88O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C718CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C87O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C721CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} NC826O2 + C10H17O7O2 = C18H31O11NO3 : 3E-12 ; -{} -{} APINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} APINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} APINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} C107O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C109O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C106O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} C920CO3 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} C108O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} PINALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C96CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C923CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALBO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALAO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} NAPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NAPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} BPINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} BPINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} BPINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} C918CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} NC102O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NC101O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NLIMO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NLIMALO2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NC91CO3 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NBPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NBPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} -{} C96O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C89CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C920O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C97O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C85CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C811CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C921O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C98O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C922O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} C923O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C924O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C816CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} NORLIMO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMKAO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} LMKBO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C926O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C817CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMLKAO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMLKBO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C823CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C925O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} NOPINAO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINBO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINCO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINDO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C918O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C9DCO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C915O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C917O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C919O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C914O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C916O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C88CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C87CO3 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} C822CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} NLMKAO2 + C10H17O8O2 = C19H33O11NO3 :3E-12 ; -{} -{} C85O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C89O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C86O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C811O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C810O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C812O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C813O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C729CO3 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C816O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C817O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C826O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C822O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C818O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C823O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C819O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C727CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C731CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C824O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C820O2 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{} C825O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C821O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C732CO3 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{} C8BCO2 + C10H17O8O2 = C18H30O10 : 3E-12 ; -{} C88O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C718CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C87O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C721CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} NC826O2 + C10H17O8O2 = C18H31O12NO3 : 3E-12 ; -{} -{} -{} C10H17O3O2 = C10H16O4iso2 : 5E-12*0.2*RO2 ; -{} C10H17O3O2 = C10H17O3O : 5E-12*0.6*RO2 ; -{} C10H17O3O2 = C10H18O4 : 5E-12*0.2*RO2 ; -{} -{} C10H17O4O2 = C10H16O5iso2 : 5E-12*0.2*RO2 ; -{} C10H17O4O2 = C10H17O4O : 5E-12*0.6*RO2 ; -{} C10H17O4O2 = C10H18O5 : 5E-12*0.2*RO2 ; -{} -{} C10H17O5O2 = C10H16O6iso2 : 8E-12*0.2*RO2 ; -{} C10H17O5O2 = C10H17O5O : 8E-12*0.6*RO2 ; -{} C10H17O5O2 = C10H18O6 : 8E-12*0.2*RO2 ; -{} -{} C10H17O6O2 = C10H16O7iso2 : 1E-11*0.3*RO2 ; -{} C10H17O6O2 = C10H17O6O : 1E-11*0.4*RO2 ; -{} C10H17O6O2 = C10H18O7 : 1E-11*0.3*RO2 ; -{} -{} C10H17O7O2 = C10H16O8iso2 : 1E-11*0.4*RO2 ; -{} C10H17O7O2 = C10H17O7O : 1E-11*0.2*RO2 ; -{} C10H17O7O2 = C10H18O8 : 1E-11*0.4*RO2 ; -{} -{} C10H17O8O2 = C10H16O9iso2 : 1E-11*0.5*RO2 ; -{} C10H17O8O2 = C10H18O9 : 1E-11*0.5*RO2 ; - -# interaction between benzene and alpha-pinene RO2 provided by Lukas in -# email to simon.omeara@manchester.ac.uk on 01/05/2023 - -{2641.} BZo_RO2_O7 + C10H15O2O2 = BZoO6_APoO3 : 4.0831e-12 ; -{2642.} BZo_RO2_O7 + C10H15O4O2 = BZoO6_APoO5 : 4.0831e-12 ; -{2643.} BZo_RO2_O7 + C10H15O6O2 = BZoO6_APoO7 : 1.7356e-11 ; -{2644.} BZo_RO2_O7 + C10H15O8O2 = BZoO6_APoO9 : 2.4859e-11 ; -{2645.} BZo_RO2_O7 + C10H15O10O2 = BZoO6_APoO11 : 2.8872e-11 ; -{2646.} BZo_RO2_O7 + C10H15O12O2 = BZoO6_APoO13 : 2.8872e-11 ; -{2647.} BZo_RO2_O7 + C10H15O3O2 = BZoO6_APoO4 : 4.0831e-12 ; -{2648.} BZo_RO2_O7 + C10H15O5O2 = BZoO6_APoO6 : 1.1952e-11 ; -{2649.} BZo_RO2_O7 + C10H15O7O2 = BZoO6_APoO8 : 2.1439e-11 ; -{2650.} BZo_RO2_O7 + C10H15O9O2 = BZoO6_APoO10 : 2.7863e-11 ; -{2651.} BZo_RO2_O7 + C10H15O11O2 = BZoO6_APoO12 : 2.8872e-11 ; -{2652.} BZo_RO2_O7 + C10H17O4O2 = BZoO6_APhO5 : 4.0831e-12 ; -{2653.} BZo_RO2_O7 + C10H17O6O2 = BZoO6_APhO7 : 1.7356e-11 ; -{2654.} BZo_RO2_O7 + C10H17O8O2 = BZoO6_APhO9 : 2.4859e-11 ; -{2655.} BZo_RO2_O7 + C10H17O3O2 = BZoO6_APhO4 : 4.0831e-12 ; -{2656.} BZo_RO2_O7 + C10H17O5O2 = BZoO6_APhO6 : 1.1952e-11 ; -{2657.} BZo_RO2_O7 + C10H17O7O2 = BZoO6_APhO8 : 2.1439e-11 ; -{2658.} BZo_RO2_O7 + APINAO2 = BZoO6_AP01 : 4.0831e-12 ; -{2659.} BZo_RO2_O7 + APINBO2 = BZoO6_AP02 : 4.0831e-12 ; -{2660.} BZo_RO2_O7 + APINCO2 = BZoO6_AP03 : 4.0831e-12 ; -{2661.} BZo_RO2_O7 + C107O2 = BZoO6_AP04 : 4.0831e-12 ; -{2662.} BZo_RO2_O7 + C109O2 = BZoO6_AP05 : 4.0831e-12 ; -{2663.} BZo_RO2_O7 + C106O2 = BZoO6_AP06 : 4.0831e-12 ; -{2664.} BZo_RO2_O7 + C920CO3 = BZoO6_AP07 : 4.0831e-12 ; -{2665.} BZo_RO2_O7 + C108O2 = BZoO6_AP08 : 4.0831e-12 ; -{2666.} BZo_RO2_O7 + PINALO2 = BZoO6_AP09 : 4.0831e-12 ; -{2667.} BZo_RO2_O7 + C96CO3 = BZoO6_AP10 : 4.0831e-12 ; -{2668.} BZo_RO2_O7 + NAPINAO2 = BZoO6_AP11N : 4.0831e-12 ; -{2669.} BZo_RO2_O7 + NAPINBO2 = BZoO6_AP12N : 4.0831e-12 ; -{2670.} BZo_RO2_O7 + NC102O2 = BZoO6_AP13N : 1.7356e-11 ; -{2671.} BZo_RO2_O7 + NC101O2 = BZoO6_AP14N : 1.1952e-11 ; -{2672.} BZo_RO2_O7 + C96O2 = BZoO6_AP15 : 4.0831e-12 ; -{2673.} BZo_RO2_O7 + C89CO3 = BZoO6_AP16 : 4.0831e-12 ; -{2674.} BZo_RO2_O7 + C920O2 = BZoO6_AP17 : 4.0831e-12 ; -{2675.} BZo_RO2_O7 + C97O2 = BZoO6_AP18 : 4.0831e-12 ; -{2676.} BZo_RO2_O7 + C85CO3 = BZoO6_AP19 : 4.0831e-12 ; -{2677.} BZo_RO2_O7 + C811CO3 = BZoO6_AP20 : 4.0831e-12 ; -{2678.} BZo_RO2_O7 + C921O2 = BZoO6_AP21 : 4.0831e-12 ; -{2679.} BZo_RO2_O7 + C98O2 = BZoO6_AP22 : 4.0831e-12 ; -{2680.} BZo_RO2_O7 + C922O2 = BZoO6_AP23 : 4.0831e-12 ; -{2681.} BZo_RO2_O7 + C85O2 = BZoO6_AP24 : 4.0831e-12 ; -{2682.} BZo_RO2_O7 + C89O2 = BZoO6_AP25 : 4.0831e-12 ; -{2683.} BZo_RO2_O7 + C86O2 = BZoO6_AP26 : 4.0831e-12 ; -{2684.} BZo_RO2_O7 + C811O2 = BZoO6_AP27 : 4.0831e-12 ; -{2685.} BZo_RO2_O7 + C810O2 = BZoO6_AP28 : 4.0831e-12 ; -{2686.} BZo_RO2_O7 + C812O2 = BZoO6_AP29 : 4.0831e-12 ; -{2687.} BZo_RO2_O7 + C813O2 = BZoO6_AP30 : 4.0831e-12 ; -{2688.} BZo_RO2_O7 + C721CO3 = BZoO6_AP31 : 4.0831e-12 ; -# inter-VOC ROOR formation: BZo_RO2_O9 -{2689.} BZo_RO2_O9 + C10H15O2O2 = BZoO8_APoO3 : 6.2242e-12 ; -{2690.} BZo_RO2_O9 + C10H15O4O2 = BZoO8_APoO5 : 6.2242e-12 ; -{2691.} BZo_RO2_O9 + C10H15O6O2 = BZoO8_APoO7 : 2.6457e-11 ; -{2692.} BZo_RO2_O9 + C10H15O8O2 = BZoO8_APoO9 : 3.7895e-11 ; -{2693.} BZo_RO2_O9 + C10H15O10O2 = BZoO8_APoO11 : 4.4012e-11 ; -{2694.} BZo_RO2_O9 + C10H15O12O2 = BZoO8_APoO13 : 4.4012e-11 ; -{2695.} BZo_RO2_O9 + C10H15O3O2 = BZoO8_APoO4 : 6.2242e-12 ; -{2696.} BZo_RO2_O9 + C10H15O5O2 = BZoO8_APoO6 : 1.8219e-11 ; -{2697.} BZo_RO2_O9 + C10H15O7O2 = BZoO8_APoO8 : 3.268e-11 ; -{2698.} BZo_RO2_O9 + C10H15O9O2 = BZoO8_APoO10 : 4.2475e-11 ; -{2699.} BZo_RO2_O9 + C10H15O11O2 = BZoO8_APoO12 : 4.4012e-11 ; -{2700.} BZo_RO2_O9 + C10H17O4O2 = BZoO8_APhO5 : 6.2242e-12 ; -{2701.} BZo_RO2_O9 + C10H17O6O2 = BZoO8_APhO7 : 2.6457e-11 ; -{2702.} BZo_RO2_O9 + C10H17O8O2 = BZoO8_APhO9 : 3.7895e-11 ; -{2703.} BZo_RO2_O9 + C10H17O3O2 = BZoO8_APhO4 : 6.2242e-12 ; -{2704.} BZo_RO2_O9 + C10H17O5O2 = BZoO8_APhO6 : 1.8219e-11 ; -{2705.} BZo_RO2_O9 + C10H17O7O2 = BZoO8_APhO8 : 3.268e-11 ; -{2706.} BZo_RO2_O9 + APINAO2 = BZoO8_AP01 : 6.2242e-12 ; -{2707.} BZo_RO2_O9 + APINBO2 = BZoO8_AP02 : 6.2242e-12 ; -{2708.} BZo_RO2_O9 + APINCO2 = BZoO8_AP03 : 6.2242e-12 ; -{2709.} BZo_RO2_O9 + C107O2 = BZoO8_AP04 : 6.2242e-12 ; -{2710.} BZo_RO2_O9 + C109O2 = BZoO8_AP05 : 6.2242e-12 ; -{2711.} BZo_RO2_O9 + C106O2 = BZoO8_AP06 : 6.2242e-12 ; -{2712.} BZo_RO2_O9 + C920CO3 = BZoO8_AP07 : 6.2242e-12 ; -{2713.} BZo_RO2_O9 + C108O2 = BZoO8_AP08 : 6.2242e-12 ; -{2714.} BZo_RO2_O9 + PINALO2 = BZoO8_AP09 : 6.2242e-12 ; -{2715.} BZo_RO2_O9 + C96CO3 = BZoO8_AP10 : 6.2242e-12 ; -{2716.} BZo_RO2_O9 + NAPINAO2 = BZoO8_AP11N : 6.2242e-12 ; -{2717.} BZo_RO2_O9 + NAPINBO2 = BZoO8_AP12N : 6.2242e-12 ; -{2718.} BZo_RO2_O9 + NC102O2 = BZoO8_AP13N : 2.6457e-11 ; -{2719.} BZo_RO2_O9 + NC101O2 = BZoO8_AP14N : 1.8219e-11 ; -{2720.} BZo_RO2_O9 + C96O2 = BZoO8_AP15 : 6.2242e-12 ; -{2721.} BZo_RO2_O9 + C89CO3 = BZoO8_AP16 : 6.2242e-12 ; -{2722.} BZo_RO2_O9 + C920O2 = BZoO8_AP17 : 6.2242e-12 ; -{2723.} BZo_RO2_O9 + C97O2 = BZoO8_AP18 : 6.2242e-12 ; -{2724.} BZo_RO2_O9 + C85CO3 = BZoO8_AP19 : 6.2242e-12 ; -{2725.} BZo_RO2_O9 + C811CO3 = BZoO8_AP20 : 6.2242e-12 ; -{2726.} BZo_RO2_O9 + C921O2 = BZoO8_AP21 : 6.2242e-12 ; -{2727.} BZo_RO2_O9 + C98O2 = BZoO8_AP22 : 6.2242e-12 ; -{2728.} BZo_RO2_O9 + C922O2 = BZoO8_AP23 : 6.2242e-12 ; -{2729.} BZo_RO2_O9 + C85O2 = BZoO8_AP24 : 6.2242e-12 ; -{2730.} BZo_RO2_O9 + C89O2 = BZoO8_AP25 : 6.2242e-12 ; -{2731.} BZo_RO2_O9 + C86O2 = BZoO8_AP26 : 6.2242e-12 ; -{2732.} BZo_RO2_O9 + C811O2 = BZoO8_AP27 : 6.2242e-12 ; -{2733.} BZo_RO2_O9 + C810O2 = BZoO8_AP28 : 6.2242e-12 ; -{2734.} BZo_RO2_O9 + C812O2 = BZoO8_AP29 : 6.2242e-12 ; -{2735.} BZo_RO2_O9 + C813O2 = BZoO8_AP30 : 6.2242e-12 ; -{2736.} BZo_RO2_O9 + C721CO3 = BZoO8_AP31 : 6.2242e-12 ; -# inter-VOC ROOR formation: BZo_RO2_O11 -{2737.} BZo_RO2_O11 + C10H15O2O2 = BZoO10_APoO3 : 6.3246e-12 ; -{2738.} BZo_RO2_O11 + C10H15O4O2 = BZoO10_APoO5 : 6.3246e-12 ; -{2739.} BZo_RO2_O11 + C10H15O6O2 = BZoO10_APoO7 : 2.6884e-11 ; -{2740.} BZo_RO2_O11 + C10H15O8O2 = BZoO10_APoO9 : 3.8506e-11 ; -{2741.} BZo_RO2_O11 + C10H15O10O2 = BZoO10_APoO11 : 4.4721e-11 ; -{2742.} BZo_RO2_O11 + C10H15O12O2 = BZoO10_APoO13 : 4.4721e-11 ; -{2743.} BZo_RO2_O11 + C10H15O3O2 = BZoO10_APoO4 : 6.3246e-12 ; -{2744.} BZo_RO2_O11 + C10H15O5O2 = BZoO10_APoO6 : 1.8513e-11 ; -{2745.} BZo_RO2_O11 + C10H15O7O2 = BZoO10_APoO8 : 3.3207e-11 ; -{2746.} BZo_RO2_O11 + C10H15O9O2 = BZoO10_APoO10 : 4.3159e-11 ; -{2747.} BZo_RO2_O11 + C10H15O11O2 = BZoO10_APoO12 : 4.4721e-11 ; -{2748.} BZo_RO2_O11 + C10H17O4O2 = BZoO10_APhO5 : 6.3246e-12 ; -{2749.} BZo_RO2_O11 + C10H17O6O2 = BZoO10_APhO7 : 2.6884e-11 ; -{2750.} BZo_RO2_O11 + C10H17O8O2 = BZoO10_APhO9 : 3.8506e-11 ; -{2751.} BZo_RO2_O11 + C10H17O3O2 = BZoO10_APhO4 : 6.3246e-12 ; -{2752.} BZo_RO2_O11 + C10H17O5O2 = BZoO10_APhO6 : 1.8513e-11 ; -{2753.} BZo_RO2_O11 + C10H17O7O2 = BZoO10_APhO8 : 3.3207e-11 ; -{2754.} BZo_RO2_O11 + APINAO2 = BZoO10_AP01 : 6.3246e-12 ; -{2755.} BZo_RO2_O11 + APINBO2 = BZoO10_AP02 : 6.3246e-12 ; -{2756.} BZo_RO2_O11 + APINCO2 = BZoO10_AP03 : 6.3246e-12 ; -{2757.} BZo_RO2_O11 + C107O2 = BZoO10_AP04 : 6.3246e-12 ; -{2758.} BZo_RO2_O11 + C109O2 = BZoO10_AP05 : 6.3246e-12 ; -{2759.} BZo_RO2_O11 + C106O2 = BZoO10_AP06 : 6.3246e-12 ; -{2760.} BZo_RO2_O11 + C920CO3 = BZoO10_AP07 : 6.3246e-12 ; -{2761.} BZo_RO2_O11 + C108O2 = BZoO10_AP08 : 6.3246e-12 ; -{2762.} BZo_RO2_O11 + PINALO2 = BZoO10_AP09 : 6.3246e-12 ; -{2763.} BZo_RO2_O11 + C96CO3 = BZoO10_AP10 : 6.3246e-12 ; -{2764.} BZo_RO2_O11 + NAPINAO2 = BZoO10_AP11N : 6.3246e-12 ; -{2765.} BZo_RO2_O11 + NAPINBO2 = BZoO10_AP12N : 6.3246e-12 ; -{2766.} BZo_RO2_O11 + NC102O2 = BZoO10_AP13N : 2.6884e-11 ; -{2767.} BZo_RO2_O11 + NC101O2 = BZoO10_AP14N : 1.8513e-11 ; -{2768.} BZo_RO2_O11 + C96O2 = BZoO10_AP15 : 6.3246e-12 ; -{2769.} BZo_RO2_O11 + C89CO3 = BZoO10_AP16 : 6.3246e-12 ; -{2770.} BZo_RO2_O11 + C920O2 = BZoO10_AP17 : 6.3246e-12 ; -{2771.} BZo_RO2_O11 + C97O2 = BZoO10_AP18 : 6.3246e-12 ; -{2772.} BZo_RO2_O11 + C85CO3 = BZoO10_AP19 : 6.3246e-12 ; -{2773.} BZo_RO2_O11 + C811CO3 = BZoO10_AP20 : 6.3246e-12 ; -{2774.} BZo_RO2_O11 + C921O2 = BZoO10_AP21 : 6.3246e-12 ; -{2775.} BZo_RO2_O11 + C98O2 = BZoO10_AP22 : 6.3246e-12 ; -{2776.} BZo_RO2_O11 + C922O2 = BZoO10_AP23 : 6.3246e-12 ; -{2777.} BZo_RO2_O11 + C85O2 = BZoO10_AP24 : 6.3246e-12 ; -{2778.} BZo_RO2_O11 + C89O2 = BZoO10_AP25 : 6.3246e-12 ; -{2779.} BZo_RO2_O11 + C86O2 = BZoO10_AP26 : 6.3246e-12 ; -{2780.} BZo_RO2_O11 + C811O2 = BZoO10_AP27 : 6.3246e-12 ; -{2781.} BZo_RO2_O11 + C810O2 = BZoO10_AP28 : 6.3246e-12 ; -{2782.} BZo_RO2_O11 + C812O2 = BZoO10_AP29 : 6.3246e-12 ; -{2783.} BZo_RO2_O11 + C813O2 = BZoO10_AP30 : 6.3246e-12 ; -{2784.} BZo_RO2_O11 + C721CO3 = BZoO10_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O6 -{2785.} BZeo_RO2_O6 + C10H15O2O2 = BZeoO5_APoO3 : 2.3743e-12 ; -{2786.} BZeo_RO2_O6 + C10H15O4O2 = BZeoO5_APoO5 : 2.3743e-12 ; -{2787.} BZeo_RO2_O6 + C10H15O6O2 = BZeoO5_APoO7 : 1.0092e-11 ; -{2788.} BZeo_RO2_O6 + C10H15O8O2 = BZeoO5_APoO9 : 1.4456e-11 ; -{2789.} BZeo_RO2_O6 + C10H15O10O2 = BZeoO5_APoO11 : 1.6789e-11 ; -{2790.} BZeo_RO2_O6 + C10H15O12O2 = BZeoO5_APoO13 : 1.6789e-11 ; -{2791.} BZeo_RO2_O6 + C10H15O3O2 = BZeoO5_APoO4 : 2.3743e-12 ; -{2792.} BZeo_RO2_O6 + C10H15O5O2 = BZeoO5_APoO6 : 6.9499e-12 ; -{2793.} BZeo_RO2_O6 + C10H15O7O2 = BZeoO5_APoO8 : 1.2466e-11 ; -{2794.} BZeo_RO2_O6 + C10H15O9O2 = BZeoO5_APoO10 : 1.6202e-11 ; -{2795.} BZeo_RO2_O6 + C10H15O11O2 = BZeoO5_APoO12 : 1.6789e-11 ; -{2796.} BZeo_RO2_O6 + C10H17O4O2 = BZeoO5_APhO5 : 2.3743e-12 ; -{2797.} BZeo_RO2_O6 + C10H17O6O2 = BZeoO5_APhO7 : 1.0092e-11 ; -{2798.} BZeo_RO2_O6 + C10H17O8O2 = BZeoO5_APhO9 : 1.4456e-11 ; -{2799.} BZeo_RO2_O6 + C10H17O3O2 = BZeoO5_APhO4 : 2.3743e-12 ; -{2800.} BZeo_RO2_O6 + C10H17O5O2 = BZeoO5_APhO6 : 6.9499e-12 ; -{2801.} BZeo_RO2_O6 + C10H17O7O2 = BZeoO5_APhO8 : 1.2466e-11 ; -{2802.} BZeo_RO2_O6 + APINAO2 = BZeoO5_AP01 : 2.3743e-12 ; -{2803.} BZeo_RO2_O6 + APINBO2 = BZeoO5_AP02 : 2.3743e-12 ; -{2804.} BZeo_RO2_O6 + APINCO2 = BZeoO5_AP03 : 2.3743e-12 ; -{2805.} BZeo_RO2_O6 + C107O2 = BZeoO5_AP04 : 2.3743e-12 ; -{2806.} BZeo_RO2_O6 + C109O2 = BZeoO5_AP05 : 2.3743e-12 ; -{2807.} BZeo_RO2_O6 + C106O2 = BZeoO5_AP06 : 2.3743e-12 ; -{2808.} BZeo_RO2_O6 + C920CO3 = BZeoO5_AP07 : 2.3743e-12 ; -{2809.} BZeo_RO2_O6 + C108O2 = BZeoO5_AP08 : 2.3743e-12 ; -{2810.} BZeo_RO2_O6 + PINALO2 = BZeoO5_AP09 : 2.3743e-12 ; -{2811.} BZeo_RO2_O6 + C96CO3 = BZeoO5_AP10 : 2.3743e-12 ; -{2812.} BZeo_RO2_O6 + NAPINAO2 = BZeoO5_AP11N : 2.3743e-12 ; -{2813.} BZeo_RO2_O6 + NAPINBO2 = BZeoO5_AP12N : 2.3743e-12 ; -{2814.} BZeo_RO2_O6 + NC102O2 = BZeoO5_AP13N : 1.0092e-11 ; -{2815.} BZeo_RO2_O6 + NC101O2 = BZeoO5_AP14N : 6.9499e-12 ; -{2816.} BZeo_RO2_O6 + C96O2 = BZeoO5_AP15 : 2.3743e-12 ; -{2817.} BZeo_RO2_O6 + C89CO3 = BZeoO5_AP16 : 2.3743e-12 ; -{2818.} BZeo_RO2_O6 + C920O2 = BZeoO5_AP17 : 2.3743e-12 ; -{2819.} BZeo_RO2_O6 + C97O2 = BZeoO5_AP18 : 2.3743e-12 ; -{2820.} BZeo_RO2_O6 + C85CO3 = BZeoO5_AP19 : 2.3743e-12 ; -{2821.} BZeo_RO2_O6 + C811CO3 = BZeoO5_AP20 : 2.3743e-12 ; -{2822.} BZeo_RO2_O6 + C921O2 = BZeoO5_AP21 : 2.3743e-12 ; -{2823.} BZeo_RO2_O6 + C98O2 = BZeoO5_AP22 : 2.3743e-12 ; -{2824.} BZeo_RO2_O6 + C922O2 = BZeoO5_AP23 : 2.3743e-12 ; -{2825.} BZeo_RO2_O6 + C85O2 = BZeoO5_AP24 : 2.3743e-12 ; -{2826.} BZeo_RO2_O6 + C89O2 = BZeoO5_AP25 : 2.3743e-12 ; -{2827.} BZeo_RO2_O6 + C86O2 = BZeoO5_AP26 : 2.3743e-12 ; -{2828.} BZeo_RO2_O6 + C811O2 = BZeoO5_AP27 : 2.3743e-12 ; -{2829.} BZeo_RO2_O6 + C810O2 = BZeoO5_AP28 : 2.3743e-12 ; -{2830.} BZeo_RO2_O6 + C812O2 = BZeoO5_AP29 : 2.3743e-12 ; -{2831.} BZeo_RO2_O6 + C813O2 = BZeoO5_AP30 : 2.3743e-12 ; -{2832.} BZeo_RO2_O6 + C721CO3 = BZeoO5_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O8 -{2833.} BZeo_RO2_O8 + C10H15O2O2 = BZeoO7_APoO3 : 5.2637e-12 ; -{2834.} BZeo_RO2_O8 + C10H15O4O2 = BZeoO7_APoO5 : 5.2637e-12 ; -{2835.} BZeo_RO2_O8 + C10H15O6O2 = BZeoO7_APoO7 : 2.2374e-11 ; -{2836.} BZeo_RO2_O8 + C10H15O8O2 = BZeoO7_APoO9 : 3.2047e-11 ; -{2837.} BZeo_RO2_O8 + C10H15O10O2 = BZeoO7_APoO11 : 3.722e-11 ; -{2838.} BZeo_RO2_O8 + C10H15O12O2 = BZeoO7_APoO13 : 3.722e-11 ; -{2839.} BZeo_RO2_O8 + C10H15O3O2 = BZeoO7_APoO4 : 5.2637e-12 ; -{2840.} BZeo_RO2_O8 + C10H15O5O2 = BZeoO7_APoO6 : 1.5408e-11 ; -{2841.} BZeo_RO2_O8 + C10H15O7O2 = BZeoO7_APoO8 : 2.7637e-11 ; -{2842.} BZeo_RO2_O8 + C10H15O9O2 = BZeoO7_APoO10 : 3.592e-11 ; -{2843.} BZeo_RO2_O8 + C10H15O11O2 = BZeoO7_APoO12 : 3.722e-11 ; -{2844.} BZeo_RO2_O8 + C10H17O4O2 = BZeoO7_APhO5 : 5.2637e-12 ; -{2845.} BZeo_RO2_O8 + C10H17O6O2 = BZeoO7_APhO7 : 2.2374e-11 ; -{2846.} BZeo_RO2_O8 + C10H17O8O2 = BZeoO7_APhO9 : 3.2047e-11 ; -{2847.} BZeo_RO2_O8 + C10H17O3O2 = BZeoO7_APhO4 : 5.2637e-12 ; -{2848.} BZeo_RO2_O8 + C10H17O5O2 = BZeoO7_APhO6 : 1.5408e-11 ; -{2849.} BZeo_RO2_O8 + C10H17O7O2 = BZeoO7_APhO8 : 2.7637e-11 ; -{2850.} BZeo_RO2_O8 + APINAO2 = BZeoO7_AP01 : 5.2637e-12 ; -{2851.} BZeo_RO2_O8 + APINBO2 = BZeoO7_AP02 : 5.2637e-12 ; -{2852.} BZeo_RO2_O8 + APINCO2 = BZeoO7_AP03 : 5.2637e-12 ; -{2853.} BZeo_RO2_O8 + C107O2 = BZeoO7_AP04 : 5.2637e-12 ; -{2854.} BZeo_RO2_O8 + C109O2 = BZeoO7_AP05 : 5.2637e-12 ; -{2855.} BZeo_RO2_O8 + C106O2 = BZeoO7_AP06 : 5.2637e-12 ; -{2856.} BZeo_RO2_O8 + C920CO3 = BZeoO7_AP07 : 5.2637e-12 ; -{2857.} BZeo_RO2_O8 + C108O2 = BZeoO7_AP08 : 5.2637e-12 ; -{2858.} BZeo_RO2_O8 + PINALO2 = BZeoO7_AP09 : 5.2637e-12 ; -{2859.} BZeo_RO2_O8 + C96CO3 = BZeoO7_AP10 : 5.2637e-12 ; -{2860.} BZeo_RO2_O8 + NAPINAO2 = BZeoO7_AP11N : 5.2637e-12 ; -{2861.} BZeo_RO2_O8 + NAPINBO2 = BZeoO7_AP12N : 5.2637e-12 ; -{2862.} BZeo_RO2_O8 + NC102O2 = BZeoO7_AP13N : 2.2374e-11 ; -{2863.} BZeo_RO2_O8 + NC101O2 = BZeoO7_AP14N : 1.5408e-11 ; -{2864.} BZeo_RO2_O8 + C96O2 = BZeoO7_AP15 : 5.2637e-12 ; -{2865.} BZeo_RO2_O8 + C89CO3 = BZeoO7_AP16 : 5.2637e-12 ; -{2866.} BZeo_RO2_O8 + C920O2 = BZeoO7_AP17 : 5.2637e-12 ; -{2867.} BZeo_RO2_O8 + C97O2 = BZeoO7_AP18 : 5.2637e-12 ; -{2868.} BZeo_RO2_O8 + C85CO3 = BZeoO7_AP19 : 5.2637e-12 ; -{2869.} BZeo_RO2_O8 + C811CO3 = BZeoO7_AP20 : 5.2637e-12 ; -{2870.} BZeo_RO2_O8 + C921O2 = BZeoO7_AP21 : 5.2637e-12 ; -{2871.} BZeo_RO2_O8 + C98O2 = BZeoO7_AP22 : 5.2637e-12 ; -{2872.} BZeo_RO2_O8 + C922O2 = BZeoO7_AP23 : 5.2637e-12 ; -{2873.} BZeo_RO2_O8 + C85O2 = BZeoO7_AP24 : 5.2637e-12 ; -{2874.} BZeo_RO2_O8 + C89O2 = BZeoO7_AP25 : 5.2637e-12 ; -{2875.} BZeo_RO2_O8 + C86O2 = BZeoO7_AP26 : 5.2637e-12 ; -{2876.} BZeo_RO2_O8 + C811O2 = BZeoO7_AP27 : 5.2637e-12 ; -{2877.} BZeo_RO2_O8 + C810O2 = BZeoO7_AP28 : 5.2637e-12 ; -{2878.} BZeo_RO2_O8 + C812O2 = BZeoO7_AP29 : 5.2637e-12 ; -{2879.} BZeo_RO2_O8 + C813O2 = BZeoO7_AP30 : 5.2637e-12 ; -{2880.} BZeo_RO2_O8 + C721CO3 = BZeoO7_AP31 : 5.2637e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O10 -{2881.} BZeo_RO2_O10 + C10H15O2O2 = BZeoO9_APoO3 : 6.3246e-12 ; -{2882.} BZeo_RO2_O10 + C10H15O4O2 = BZeoO9_APoO5 : 6.3246e-12 ; -{2883.} BZeo_RO2_O10 + C10H15O6O2 = BZeoO9_APoO7 : 2.6884e-11 ; -{2884.} BZeo_RO2_O10 + C10H15O8O2 = BZeoO9_APoO9 : 3.8506e-11 ; -{2885.} BZeo_RO2_O10 + C10H15O10O2 = BZeoO9_APoO11 : 4.4721e-11 ; -{2886.} BZeo_RO2_O10 + C10H15O12O2 = BZeoO9_APoO13 : 4.4721e-11 ; -{2887.} BZeo_RO2_O10 + C10H15O3O2 = BZeoO9_APoO4 : 6.3246e-12 ; -{2888.} BZeo_RO2_O10 + C10H15O5O2 = BZeoO9_APoO6 : 1.8513e-11 ; -{2889.} BZeo_RO2_O10 + C10H15O7O2 = BZeoO9_APoO8 : 3.3207e-11 ; -{2890.} BZeo_RO2_O10 + C10H15O9O2 = BZeoO9_APoO10 : 4.3159e-11 ; -{2891.} BZeo_RO2_O10 + C10H15O11O2 = BZeoO9_APoO12 : 4.4721e-11 ; -{2892.} BZeo_RO2_O10 + C10H17O4O2 = BZeoO9_APhO5 : 6.3246e-12 ; -{2893.} BZeo_RO2_O10 + C10H17O6O2 = BZeoO9_APhO7 : 2.6884e-11 ; -{2894.} BZeo_RO2_O10 + C10H17O8O2 = BZeoO9_APhO9 : 3.8506e-11 ; -{2895.} BZeo_RO2_O10 + C10H17O3O2 = BZeoO9_APhO4 : 6.3246e-12 ; -{2896.} BZeo_RO2_O10 + C10H17O5O2 = BZeoO9_APhO6 : 1.8513e-11 ; -{2897.} BZeo_RO2_O10 + C10H17O7O2 = BZeoO9_APhO8 : 3.3207e-11 ; -{2898.} BZeo_RO2_O10 + APINAO2 = BZeoO9_AP01 : 6.3246e-12 ; -{2899.} BZeo_RO2_O10 + APINBO2 = BZeoO9_AP02 : 6.3246e-12 ; -{2900.} BZeo_RO2_O10 + APINCO2 = BZeoO9_AP03 : 6.3246e-12 ; -{2901.} BZeo_RO2_O10 + C107O2 = BZeoO9_AP04 : 6.3246e-12 ; -{2902.} BZeo_RO2_O10 + C109O2 = BZeoO9_AP05 : 6.3246e-12 ; -{2903.} BZeo_RO2_O10 + C106O2 = BZeoO9_AP06 : 6.3246e-12 ; -{2904.} BZeo_RO2_O10 + C920CO3 = BZeoO9_AP07 : 6.3246e-12 ; -{2905.} BZeo_RO2_O10 + C108O2 = BZeoO9_AP08 : 6.3246e-12 ; -{2906.} BZeo_RO2_O10 + PINALO2 = BZeoO9_AP09 : 6.3246e-12 ; -{2907.} BZeo_RO2_O10 + C96CO3 = BZeoO9_AP10 : 6.3246e-12 ; -{2908.} BZeo_RO2_O10 + NAPINAO2 = BZeoO9_AP11N : 6.3246e-12 ; -{2909.} BZeo_RO2_O10 + NAPINBO2 = BZeoO9_AP12N : 6.3246e-12 ; -{2910.} BZeo_RO2_O10 + NC102O2 = BZeoO9_AP13N : 2.6884e-11 ; -{2911.} BZeo_RO2_O10 + NC101O2 = BZeoO9_AP14N : 1.8513e-11 ; -{2912.} BZeo_RO2_O10 + C96O2 = BZeoO9_AP15 : 6.3246e-12 ; -{2913.} BZeo_RO2_O10 + C89CO3 = BZeoO9_AP16 : 6.3246e-12 ; -{2914.} BZeo_RO2_O10 + C920O2 = BZeoO9_AP17 : 6.3246e-12 ; -{2915.} BZeo_RO2_O10 + C97O2 = BZeoO9_AP18 : 6.3246e-12 ; -{2916.} BZeo_RO2_O10 + C85CO3 = BZeoO9_AP19 : 6.3246e-12 ; -{2917.} BZeo_RO2_O10 + C811CO3 = BZeoO9_AP20 : 6.3246e-12 ; -{2918.} BZeo_RO2_O10 + C921O2 = BZeoO9_AP21 : 6.3246e-12 ; -{2919.} BZeo_RO2_O10 + C98O2 = BZeoO9_AP22 : 6.3246e-12 ; -{2920.} BZeo_RO2_O10 + C922O2 = BZeoO9_AP23 : 6.3246e-12 ; -{2921.} BZeo_RO2_O10 + C85O2 = BZeoO9_AP24 : 6.3246e-12 ; -{2922.} BZeo_RO2_O10 + C89O2 = BZeoO9_AP25 : 6.3246e-12 ; -{2923.} BZeo_RO2_O10 + C86O2 = BZeoO9_AP26 : 6.3246e-12 ; -{2924.} BZeo_RO2_O10 + C811O2 = BZeoO9_AP27 : 6.3246e-12 ; -{2925.} BZeo_RO2_O10 + C810O2 = BZeoO9_AP28 : 6.3246e-12 ; -{2926.} BZeo_RO2_O10 + C812O2 = BZeoO9_AP29 : 6.3246e-12 ; -{2927.} BZeo_RO2_O10 + C813O2 = BZeoO9_AP30 : 6.3246e-12 ; -{2928.} BZeo_RO2_O10 + C721CO3 = BZeoO9_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: C5_RO2_O6 -{2929.} C5_RO2_O6 + C10H15O2O2 = C5eO5_APoO3 : 3.4641e-13 ; -{2930.} C5_RO2_O6 + C10H15O4O2 = C5eO5_APoO5 : 3.4641e-13 ; -{2931.} C5_RO2_O6 + C10H15O6O2 = C5eO5_APoO7 : 1.4725e-12 ; -{2932.} C5_RO2_O6 + C10H15O8O2 = C5eO5_APoO9 : 2.1091e-12 ; -{2933.} C5_RO2_O6 + C10H15O10O2 = C5eO5_APoO11 : 2.4495e-12 ; -{2934.} C5_RO2_O6 + C10H15O12O2 = C5eO5_APoO13 : 2.4495e-12 ; -{2935.} C5_RO2_O6 + C10H15O3O2 = C5eO5_APoO4 : 3.4641e-13 ; -{2936.} C5_RO2_O6 + C10H15O5O2 = C5eO5_APoO6 : 1.014e-12 ; -{2937.} C5_RO2_O6 + C10H15O7O2 = C5eO5_APoO8 : 1.8188e-12 ; -{2938.} C5_RO2_O6 + C10H15O9O2 = C5eO5_APoO10 : 2.3639e-12 ; -{2939.} C5_RO2_O6 + C10H15O11O2 = C5eO5_APoO12 : 2.4495e-12 ; -{2940.} C5_RO2_O6 + C10H17O4O2 = C5eO5_APhO5 : 3.4641e-13 ; -{2941.} C5_RO2_O6 + C10H17O6O2 = C5eO5_APhO7 : 1.4725e-12 ; -{2942.} C5_RO2_O6 + C10H17O8O2 = C5eO5_APhO9 : 2.1091e-12 ; -{2943.} C5_RO2_O6 + C10H17O3O2 = C5eO5_APhO4 : 3.4641e-13 ; -{2944.} C5_RO2_O6 + C10H17O5O2 = C5eO5_APhO6 : 1.014e-12 ; -{2945.} C5_RO2_O6 + C10H17O7O2 = C5eO5_APhO8 : 1.8188e-12 ; -{2946.} C5_RO2_O6 + APINAO2 = C5eO5_AP01 : 3.4641e-13 ; -{2947.} C5_RO2_O6 + APINBO2 = C5eO5_AP02 : 3.4641e-13 ; -{2948.} C5_RO2_O6 + APINCO2 = C5eO5_AP03 : 3.4641e-13 ; -{2949.} C5_RO2_O6 + C107O2 = C5eO5_AP04 : 3.4641e-13 ; -{2950.} C5_RO2_O6 + C109O2 = C5eO5_AP05 : 3.4641e-13 ; -{2951.} C5_RO2_O6 + C106O2 = C5eO5_AP06 : 3.4641e-13 ; -{2952.} C5_RO2_O6 + C920CO3 = C5eO5_AP07 : 3.4641e-13 ; -{2953.} C5_RO2_O6 + C108O2 = C5eO5_AP08 : 3.4641e-13 ; -{2954.} C5_RO2_O6 + PINALO2 = C5eO5_AP09 : 3.4641e-13 ; -{2955.} C5_RO2_O6 + C96CO3 = C5eO5_AP10 : 3.4641e-13 ; -{2956.} C5_RO2_O6 + NAPINAO2 = C5eO5_AP11N : 3.4641e-13 ; -{2957.} C5_RO2_O6 + NAPINBO2 = C5eO5_AP12N : 3.4641e-13 ; -{2958.} C5_RO2_O6 + NC102O2 = C5eO5_AP13N : 1.4725e-12 ; -{2959.} C5_RO2_O6 + NC101O2 = C5eO5_AP14N : 1.014e-12 ; -{2960.} C5_RO2_O6 + C96O2 = C5eO5_AP15 : 3.4641e-13 ; -{2961.} C5_RO2_O6 + C89CO3 = C5eO5_AP16 : 3.4641e-13 ; -{2962.} C5_RO2_O6 + C920O2 = C5eO5_AP17 : 3.4641e-13 ; -{2963.} C5_RO2_O6 + C97O2 = C5eO5_AP18 : 3.4641e-13 ; -{2964.} C5_RO2_O6 + C85CO3 = C5eO5_AP19 : 3.4641e-13 ; -{2965.} C5_RO2_O6 + C811CO3 = C5eO5_AP20 : 3.4641e-13 ; -{2966.} C5_RO2_O6 + C921O2 = C5eO5_AP21 : 3.4641e-13 ; -{2967.} C5_RO2_O6 + C98O2 = C5eO5_AP22 : 3.4641e-13 ; -{2968.} C5_RO2_O6 + C922O2 = C5eO5_AP23 : 3.4641e-13 ; -{2969.} C5_RO2_O6 + C85O2 = C5eO5_AP24 : 3.4641e-13 ; -{2970.} C5_RO2_O6 + C89O2 = C5eO5_AP25 : 3.4641e-13 ; -{2971.} C5_RO2_O6 + C86O2 = C5eO5_AP26 : 3.4641e-13 ; -{2972.} C5_RO2_O6 + C811O2 = C5eO5_AP27 : 3.4641e-13 ; -{2973.} C5_RO2_O6 + C810O2 = C5eO5_AP28 : 3.4641e-13 ; -{2974.} C5_RO2_O6 + C812O2 = C5eO5_AP29 : 3.4641e-13 ; -{2975.} C5_RO2_O6 + C813O2 = C5eO5_AP30 : 3.4641e-13 ; -{2976.} C5_RO2_O6 + C721CO3 = C5eO5_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C5_RO2_O7 -{2977.} C5_RO2_O7 + C10H15O2O2 = C5O6_APoO3 : 2.8976e-12 ; -{2978.} C5_RO2_O7 + C10H15O4O2 = C5O6_APoO5 : 2.8976e-12 ; -{2979.} C5_RO2_O7 + C10H15O6O2 = C5O6_APoO7 : 1.2317e-11 ; -{2980.} C5_RO2_O7 + C10H15O8O2 = C5O6_APoO9 : 1.7641e-11 ; -{2981.} C5_RO2_O7 + C10H15O10O2 = C5O6_APoO11 : 2.0489e-11 ; -{2982.} C5_RO2_O7 + C10H15O12O2 = C5O6_APoO13 : 2.0489e-11 ; -{2983.} C5_RO2_O7 + C10H15O3O2 = C5O6_APoO4 : 2.8976e-12 ; -{2984.} C5_RO2_O7 + C10H15O5O2 = C5O6_APoO6 : 8.4816e-12 ; -{2985.} C5_RO2_O7 + C10H15O7O2 = C5O6_APoO8 : 1.5214e-11 ; -{2986.} C5_RO2_O7 + C10H15O9O2 = C5O6_APoO10 : 1.9773e-11 ; -{2987.} C5_RO2_O7 + C10H15O11O2 = C5O6_APoO12 : 2.0489e-11 ; -{2988.} C5_RO2_O7 + C10H17O4O2 = C5O6_APhO5 : 2.8976e-12 ; -{2989.} C5_RO2_O7 + C10H17O6O2 = C5O6_APhO7 : 1.2317e-11 ; -{2990.} C5_RO2_O7 + C10H17O8O2 = C5O6_APhO9 : 1.7641e-11 ; -{2991.} C5_RO2_O7 + C10H17O3O2 = C5O6_APhO4 : 2.8976e-12 ; -{2992.} C5_RO2_O7 + C10H17O5O2 = C5O6_APhO6 : 8.4816e-12 ; -{2993.} C5_RO2_O7 + C10H17O7O2 = C5O6_APhO8 : 1.5214e-11 ; -{2994.} C5_RO2_O7 + APINAO2 = C5O6_AP01 : 2.8976e-12 ; -{2995.} C5_RO2_O7 + APINBO2 = C5O6_AP02 : 2.8976e-12 ; -{2996.} C5_RO2_O7 + APINCO2 = C5O6_AP03 : 2.8976e-12 ; -{2997.} C5_RO2_O7 + C107O2 = C5O6_AP04 : 2.8976e-12 ; -{2998.} C5_RO2_O7 + C109O2 = C5O6_AP05 : 2.8976e-12 ; -{2999.} C5_RO2_O7 + C106O2 = C5O6_AP06 : 2.8976e-12 ; -{3000.} C5_RO2_O7 + C920CO3 = C5O6_AP07 : 2.8976e-12 ; -{3001.} C5_RO2_O7 + C108O2 = C5O6_AP08 : 2.8976e-12 ; -{3002.} C5_RO2_O7 + PINALO2 = C5O6_AP09 : 2.8976e-12 ; -{3003.} C5_RO2_O7 + C96CO3 = C5O6_AP10 : 2.8976e-12 ; -{3004.} C5_RO2_O7 + NAPINAO2 = C5O6_AP11N : 2.8976e-12 ; -{3005.} C5_RO2_O7 + NAPINBO2 = C5O6_AP12N : 2.8976e-12 ; -{3006.} C5_RO2_O7 + NC102O2 = C5O6_AP13N : 1.2317e-11 ; -{3007.} C5_RO2_O7 + NC101O2 = C5O6_AP14N : 8.4816e-12 ; -{3008.} C5_RO2_O7 + C96O2 = C5O6_AP15 : 2.8976e-12 ; -{3009.} C5_RO2_O7 + C89CO3 = C5O6_AP16 : 2.8976e-12 ; -{3010.} C5_RO2_O7 + C920O2 = C5O6_AP17 : 2.8976e-12 ; -{3011.} C5_RO2_O7 + C97O2 = C5O6_AP18 : 2.8976e-12 ; -{3012.} C5_RO2_O7 + C85CO3 = C5O6_AP19 : 2.8976e-12 ; -{3013.} C5_RO2_O7 + C811CO3 = C5O6_AP20 : 2.8976e-12 ; -{3014.} C5_RO2_O7 + C921O2 = C5O6_AP21 : 2.8976e-12 ; -{3015.} C5_RO2_O7 + C98O2 = C5O6_AP22 : 2.8976e-12 ; -{3016.} C5_RO2_O7 + C922O2 = C5O6_AP23 : 2.8976e-12 ; -{3017.} C5_RO2_O7 + C85O2 = C5O6_AP24 : 2.8976e-12 ; -{3018.} C5_RO2_O7 + C89O2 = C5O6_AP25 : 2.8976e-12 ; -{3019.} C5_RO2_O7 + C86O2 = C5O6_AP26 : 2.8976e-12 ; -{3020.} C5_RO2_O7 + C811O2 = C5O6_AP27 : 2.8976e-12 ; -{3021.} C5_RO2_O7 + C810O2 = C5O6_AP28 : 2.8976e-12 ; -{3022.} C5_RO2_O7 + C812O2 = C5O6_AP29 : 2.8976e-12 ; -{3023.} C5_RO2_O7 + C813O2 = C5O6_AP30 : 2.8976e-12 ; -{3024.} C5_RO2_O7 + C721CO3 = C5O6_AP31 : 2.8976e-12 ; -# inter-VOC ROOR formation: C5_RO2_O8 -{3025.} C5_RO2_O8 + C10H15O2O2 = C5eO7_APoO3 : 4.408e-12 ; -{3026.} C5_RO2_O8 + C10H15O4O2 = C5eO7_APoO5 : 4.408e-12 ; -{3027.} C5_RO2_O8 + C10H15O6O2 = C5eO7_APoO7 : 1.8737e-11 ; -{3028.} C5_RO2_O8 + C10H15O8O2 = C5eO7_APoO9 : 2.6837e-11 ; -{3029.} C5_RO2_O8 + C10H15O10O2 = C5eO7_APoO11 : 3.1169e-11 ; -{3030.} C5_RO2_O8 + C10H15O12O2 = C5eO7_APoO13 : 3.1169e-11 ; -{3031.} C5_RO2_O8 + C10H15O3O2 = C5eO7_APoO4 : 4.408e-12 ; -{3032.} C5_RO2_O8 + C10H15O5O2 = C5eO7_APoO6 : 1.2903e-11 ; -{3033.} C5_RO2_O8 + C10H15O7O2 = C5eO7_APoO8 : 2.3144e-11 ; -{3034.} C5_RO2_O8 + C10H15O9O2 = C5eO7_APoO10 : 3.0081e-11 ; -{3035.} C5_RO2_O8 + C10H15O11O2 = C5eO7_APoO12 : 3.1169e-11 ; -{3036.} C5_RO2_O8 + C10H17O4O2 = C5eO7_APhO5 : 4.408e-12 ; -{3037.} C5_RO2_O8 + C10H17O6O2 = C5eO7_APhO7 : 1.8737e-11 ; -{3038.} C5_RO2_O8 + C10H17O8O2 = C5eO7_APhO9 : 2.6837e-11 ; -{3039.} C5_RO2_O8 + C10H17O3O2 = C5eO7_APhO4 : 4.408e-12 ; -{3040.} C5_RO2_O8 + C10H17O5O2 = C5eO7_APhO6 : 1.2903e-11 ; -{3041.} C5_RO2_O8 + C10H17O7O2 = C5eO7_APhO8 : 2.3144e-11 ; -{3042.} C5_RO2_O8 + APINAO2 = C5eO7_AP01 : 4.408e-12 ; -{3043.} C5_RO2_O8 + APINBO2 = C5eO7_AP02 : 4.408e-12 ; -{3044.} C5_RO2_O8 + APINCO2 = C5eO7_AP03 : 4.408e-12 ; -{3045.} C5_RO2_O8 + C107O2 = C5eO7_AP04 : 4.408e-12 ; -{3046.} C5_RO2_O8 + C109O2 = C5eO7_AP05 : 4.408e-12 ; -{3047.} C5_RO2_O8 + C106O2 = C5eO7_AP06 : 4.408e-12 ; -{3048.} C5_RO2_O8 + C920CO3 = C5eO7_AP07 : 4.408e-12 ; -{3049.} C5_RO2_O8 + C108O2 = C5eO7_AP08 : 4.408e-12 ; -{3050.} C5_RO2_O8 + PINALO2 = C5eO7_AP09 : 4.408e-12 ; -{3051.} C5_RO2_O8 + C96CO3 = C5eO7_AP10 : 4.408e-12 ; -{3052.} C5_RO2_O8 + NAPINAO2 = C5eO7_AP11N : 4.408e-12 ; -{3053.} C5_RO2_O8 + NAPINBO2 = C5eO7_AP12N : 4.408e-12 ; -{3054.} C5_RO2_O8 + NC102O2 = C5eO7_AP13N : 1.8737e-11 ; -{3055.} C5_RO2_O8 + NC101O2 = C5eO7_AP14N : 1.2903e-11 ; -{3056.} C5_RO2_O8 + C96O2 = C5eO7_AP15 : 4.408e-12 ; -{3057.} C5_RO2_O8 + C89CO3 = C5eO7_AP16 : 4.408e-12 ; -{3058.} C5_RO2_O8 + C920O2 = C5eO7_AP17 : 4.408e-12 ; -{3059.} C5_RO2_O8 + C97O2 = C5eO7_AP18 : 4.408e-12 ; -{3060.} C5_RO2_O8 + C85CO3 = C5eO7_AP19 : 4.408e-12 ; -{3061.} C5_RO2_O8 + C811CO3 = C5eO7_AP20 : 4.408e-12 ; -{3062.} C5_RO2_O8 + C921O2 = C5eO7_AP21 : 4.408e-12 ; -{3063.} C5_RO2_O8 + C98O2 = C5eO7_AP22 : 4.408e-12 ; -{3064.} C5_RO2_O8 + C922O2 = C5eO7_AP23 : 4.408e-12 ; -{3065.} C5_RO2_O8 + C85O2 = C5eO7_AP24 : 4.408e-12 ; -{3066.} C5_RO2_O8 + C89O2 = C5eO7_AP25 : 4.408e-12 ; -{3067.} C5_RO2_O8 + C86O2 = C5eO7_AP26 : 4.408e-12 ; -{3068.} C5_RO2_O8 + C811O2 = C5eO7_AP27 : 4.408e-12 ; -{3069.} C5_RO2_O8 + C810O2 = C5eO7_AP28 : 4.408e-12 ; -{3070.} C5_RO2_O8 + C812O2 = C5eO7_AP29 : 4.408e-12 ; -{3071.} C5_RO2_O8 + C813O2 = C5eO7_AP30 : 4.408e-12 ; -{3072.} C5_RO2_O8 + C721CO3 = C5eO7_AP31 : 4.408e-12 ; -# inter-VOC ROOR formation: C5_RO2_O9 -{3073.} C5_RO2_O9 + C10H15O2O2 = C5O8_APoO3 : 5.5195e-12 ; -{3074.} C5_RO2_O9 + C10H15O4O2 = C5O8_APoO5 : 5.5195e-12 ; -{3075.} C5_RO2_O9 + C10H15O6O2 = C5O8_APoO7 : 2.3462e-11 ; -{3076.} C5_RO2_O9 + C10H15O8O2 = C5O8_APoO9 : 3.3605e-11 ; -{3077.} C5_RO2_O9 + C10H15O10O2 = C5O8_APoO11 : 3.9029e-11 ; -{3078.} C5_RO2_O9 + C10H15O12O2 = C5O8_APoO13 : 3.9029e-11 ; -{3079.} C5_RO2_O9 + C10H15O3O2 = C5O8_APoO4 : 5.5195e-12 ; -{3080.} C5_RO2_O9 + C10H15O5O2 = C5O8_APoO6 : 1.6156e-11 ; -{3081.} C5_RO2_O9 + C10H15O7O2 = C5O8_APoO8 : 2.898e-11 ; -{3082.} C5_RO2_O9 + C10H15O9O2 = C5O8_APoO10 : 3.7666e-11 ; -{3083.} C5_RO2_O9 + C10H15O11O2 = C5O8_APoO12 : 3.9029e-11 ; -{3084.} C5_RO2_O9 + C10H17O4O2 = C5O8_APhO5 : 5.5195e-12 ; -{3085.} C5_RO2_O9 + C10H17O6O2 = C5O8_APhO7 : 2.3462e-11 ; -{3086.} C5_RO2_O9 + C10H17O8O2 = C5O8_APhO9 : 3.3605e-11 ; -{3087.} C5_RO2_O9 + C10H17O3O2 = C5O8_APhO4 : 5.5195e-12 ; -{3088.} C5_RO2_O9 + C10H17O5O2 = C5O8_APhO6 : 1.6156e-11 ; -{3089.} C5_RO2_O9 + C10H17O7O2 = C5O8_APhO8 : 2.898e-11 ; -{3090.} C5_RO2_O9 + APINAO2 = C5O8_AP01 : 5.5195e-12 ; -{3091.} C5_RO2_O9 + APINBO2 = C5O8_AP02 : 5.5195e-12 ; -{3092.} C5_RO2_O9 + APINCO2 = C5O8_AP03 : 5.5195e-12 ; -{3093.} C5_RO2_O9 + C107O2 = C5O8_AP04 : 5.5195e-12 ; -{3094.} C5_RO2_O9 + C109O2 = C5O8_AP05 : 5.5195e-12 ; -{3095.} C5_RO2_O9 + C106O2 = C5O8_AP06 : 5.5195e-12 ; -{3096.} C5_RO2_O9 + C920CO3 = C5O8_AP07 : 5.5195e-12 ; -{3097.} C5_RO2_O9 + C108O2 = C5O8_AP08 : 5.5195e-12 ; -{3098.} C5_RO2_O9 + PINALO2 = C5O8_AP09 : 5.5195e-12 ; -{3099.} C5_RO2_O9 + C96CO3 = C5O8_AP10 : 5.5195e-12 ; -{3100.} C5_RO2_O9 + NAPINAO2 = C5O8_AP11N : 5.5195e-12 ; -{3101.} C5_RO2_O9 + NAPINBO2 = C5O8_AP12N : 5.5195e-12 ; -{3102.} C5_RO2_O9 + NC102O2 = C5O8_AP13N : 2.3462e-11 ; -{3103.} C5_RO2_O9 + NC101O2 = C5O8_AP14N : 1.6156e-11 ; -{3104.} C5_RO2_O9 + C96O2 = C5O8_AP15 : 5.5195e-12 ; -{3105.} C5_RO2_O9 + C89CO3 = C5O8_AP16 : 5.5195e-12 ; -{3106.} C5_RO2_O9 + C920O2 = C5O8_AP17 : 5.5195e-12 ; -{3107.} C5_RO2_O9 + C97O2 = C5O8_AP18 : 5.5195e-12 ; -{3108.} C5_RO2_O9 + C85CO3 = C5O8_AP19 : 5.5195e-12 ; -{3109.} C5_RO2_O9 + C811CO3 = C5O8_AP20 : 5.5195e-12 ; -{3110.} C5_RO2_O9 + C921O2 = C5O8_AP21 : 5.5195e-12 ; -{3111.} C5_RO2_O9 + C98O2 = C5O8_AP22 : 5.5195e-12 ; -{3112.} C5_RO2_O9 + C922O2 = C5O8_AP23 : 5.5195e-12 ; -{3113.} C5_RO2_O9 + C85O2 = C5O8_AP24 : 5.5195e-12 ; -{3114.} C5_RO2_O9 + C89O2 = C5O8_AP25 : 5.5195e-12 ; -{3115.} C5_RO2_O9 + C86O2 = C5O8_AP26 : 5.5195e-12 ; -{3116.} C5_RO2_O9 + C811O2 = C5O8_AP27 : 5.5195e-12 ; -{3117.} C5_RO2_O9 + C810O2 = C5O8_AP28 : 5.5195e-12 ; -{3118.} C5_RO2_O9 + C812O2 = C5O8_AP29 : 5.5195e-12 ; -{3119.} C5_RO2_O9 + C813O2 = C5O8_AP30 : 5.5195e-12 ; -{3120.} C5_RO2_O9 + C721CO3 = C5O8_AP31 : 5.5195e-12 ; -# inter-VOC ROOR formation: C5_RO2_O10 -{3121.} C5_RO2_O10 + C10H15O2O2 = C5eO9_APoO3 : 6.3246e-12 ; -{3122.} C5_RO2_O10 + C10H15O4O2 = C5eO9_APoO5 : 6.3246e-12 ; -{3123.} C5_RO2_O10 + C10H15O6O2 = C5eO9_APoO7 : 2.6884e-11 ; -{3124.} C5_RO2_O10 + C10H15O8O2 = C5eO9_APoO9 : 3.8506e-11 ; -{3125.} C5_RO2_O10 + C10H15O10O2 = C5eO9_APoO11 : 4.4721e-11 ; -{3126.} C5_RO2_O10 + C10H15O12O2 = C5eO9_APoO13 : 4.4721e-11 ; -{3127.} C5_RO2_O10 + C10H15O3O2 = C5eO9_APoO4 : 6.3246e-12 ; -{3128.} C5_RO2_O10 + C10H15O5O2 = C5eO9_APoO6 : 1.8513e-11 ; -{3129.} C5_RO2_O10 + C10H15O7O2 = C5eO9_APoO8 : 3.3207e-11 ; -{3130.} C5_RO2_O10 + C10H15O9O2 = C5eO9_APoO10 : 4.3159e-11 ; -{3131.} C5_RO2_O10 + C10H15O11O2 = C5eO9_APoO12 : 4.4721e-11 ; -{3132.} C5_RO2_O10 + C10H17O4O2 = C5eO9_APhO5 : 6.3246e-12 ; -{3133.} C5_RO2_O10 + C10H17O6O2 = C5eO9_APhO7 : 2.6884e-11 ; -{3134.} C5_RO2_O10 + C10H17O8O2 = C5eO9_APhO9 : 3.8506e-11 ; -{3135.} C5_RO2_O10 + C10H17O3O2 = C5eO9_APhO4 : 6.3246e-12 ; -{3136.} C5_RO2_O10 + C10H17O5O2 = C5eO9_APhO6 : 1.8513e-11 ; -{3137.} C5_RO2_O10 + C10H17O7O2 = C5eO9_APhO8 : 3.3207e-11 ; -{3138.} C5_RO2_O10 + APINAO2 = C5eO9_AP01 : 6.3246e-12 ; -{3139.} C5_RO2_O10 + APINBO2 = C5eO9_AP02 : 6.3246e-12 ; -{3140.} C5_RO2_O10 + APINCO2 = C5eO9_AP03 : 6.3246e-12 ; -{3141.} C5_RO2_O10 + C107O2 = C5eO9_AP04 : 6.3246e-12 ; -{3142.} C5_RO2_O10 + C109O2 = C5eO9_AP05 : 6.3246e-12 ; -{3143.} C5_RO2_O10 + C106O2 = C5eO9_AP06 : 6.3246e-12 ; -{3144.} C5_RO2_O10 + C920CO3 = C5eO9_AP07 : 6.3246e-12 ; -{3145.} C5_RO2_O10 + C108O2 = C5eO9_AP08 : 6.3246e-12 ; -{3146.} C5_RO2_O10 + PINALO2 = C5eO9_AP09 : 6.3246e-12 ; -{3147.} C5_RO2_O10 + C96CO3 = C5eO9_AP10 : 6.3246e-12 ; -{3148.} C5_RO2_O10 + NAPINAO2 = C5eO9_AP11N : 6.3246e-12 ; -{3149.} C5_RO2_O10 + NAPINBO2 = C5eO9_AP12N : 6.3246e-12 ; -{3150.} C5_RO2_O10 + NC102O2 = C5eO9_AP13N : 2.6884e-11 ; -{3151.} C5_RO2_O10 + NC101O2 = C5eO9_AP14N : 1.8513e-11 ; -{3152.} C5_RO2_O10 + C96O2 = C5eO9_AP15 : 6.3246e-12 ; -{3153.} C5_RO2_O10 + C89CO3 = C5eO9_AP16 : 6.3246e-12 ; -{3154.} C5_RO2_O10 + C920O2 = C5eO9_AP17 : 6.3246e-12 ; -{3155.} C5_RO2_O10 + C97O2 = C5eO9_AP18 : 6.3246e-12 ; -{3156.} C5_RO2_O10 + C85CO3 = C5eO9_AP19 : 6.3246e-12 ; -{3157.} C5_RO2_O10 + C811CO3 = C5eO9_AP20 : 6.3246e-12 ; -{3158.} C5_RO2_O10 + C921O2 = C5eO9_AP21 : 6.3246e-12 ; -{3159.} C5_RO2_O10 + C98O2 = C5eO9_AP22 : 6.3246e-12 ; -{3160.} C5_RO2_O10 + C922O2 = C5eO9_AP23 : 6.3246e-12 ; -{3161.} C5_RO2_O10 + C85O2 = C5eO9_AP24 : 6.3246e-12 ; -{3162.} C5_RO2_O10 + C89O2 = C5eO9_AP25 : 6.3246e-12 ; -{3163.} C5_RO2_O10 + C86O2 = C5eO9_AP26 : 6.3246e-12 ; -{3164.} C5_RO2_O10 + C811O2 = C5eO9_AP27 : 6.3246e-12 ; -{3165.} C5_RO2_O10 + C810O2 = C5eO9_AP28 : 6.3246e-12 ; -{3166.} C5_RO2_O10 + C812O2 = C5eO9_AP29 : 6.3246e-12 ; -{3167.} C5_RO2_O10 + C813O2 = C5eO9_AP30 : 6.3246e-12 ; -{3168.} C5_RO2_O10 + C721CO3 = C5eO9_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: BZBIPERO2 -{3169.} BZBIPERO2 + C10H15O2O2 = BZBI_APoO3 : 3.4641e-13 ; -{3170.} BZBIPERO2 + C10H15O4O2 = BZBI_APoO5 : 3.4641e-13 ; -{3171.} BZBIPERO2 + C10H15O6O2 = BZBI_APoO7 : 1.4725e-12 ; -{3172.} BZBIPERO2 + C10H15O8O2 = BZBI_APoO9 : 2.1091e-12 ; -{3173.} BZBIPERO2 + C10H15O10O2 = BZBI_APoO11 : 2.4495e-12 ; -{3174.} BZBIPERO2 + C10H15O12O2 = BZBI_APoO13 : 2.4495e-12 ; -{3175.} BZBIPERO2 + C10H15O3O2 = BZBI_APoO4 : 3.4641e-13 ; -{3176.} BZBIPERO2 + C10H15O5O2 = BZBI_APoO6 : 1.014e-12 ; -{3177.} BZBIPERO2 + C10H15O7O2 = BZBI_APoO8 : 1.8188e-12 ; -{3178.} BZBIPERO2 + C10H15O9O2 = BZBI_APoO10 : 2.3639e-12 ; -{3179.} BZBIPERO2 + C10H15O11O2 = BZBI_APoO12 : 2.4495e-12 ; -{3180.} BZBIPERO2 + C10H17O4O2 = BZBI_APhO5 : 3.4641e-13 ; -{3181.} BZBIPERO2 + C10H17O6O2 = BZBI_APhO7 : 1.4725e-12 ; -{3182.} BZBIPERO2 + C10H17O8O2 = BZBI_APhO9 : 2.1091e-12 ; -{3183.} BZBIPERO2 + C10H17O3O2 = BZBI_APhO4 : 3.4641e-13 ; -{3184.} BZBIPERO2 + C10H17O5O2 = BZBI_APhO6 : 1.014e-12 ; -{3185.} BZBIPERO2 + C10H17O7O2 = BZBI_APhO8 : 1.8188e-12 ; -{3186.} BZBIPERO2 + APINAO2 = BZBI_AP01 : 3.4641e-13 ; -{3187.} BZBIPERO2 + APINBO2 = BZBI_AP02 : 3.4641e-13 ; -{3188.} BZBIPERO2 + APINCO2 = BZBI_AP03 : 3.4641e-13 ; -{3189.} BZBIPERO2 + C107O2 = BZBI_AP04 : 3.4641e-13 ; -{3190.} BZBIPERO2 + C109O2 = BZBI_AP05 : 3.4641e-13 ; -{3191.} BZBIPERO2 + C106O2 = BZBI_AP06 : 3.4641e-13 ; -{3192.} BZBIPERO2 + C920CO3 = BZBI_AP07 : 3.4641e-13 ; -{3193.} BZBIPERO2 + C108O2 = BZBI_AP08 : 3.4641e-13 ; -{3194.} BZBIPERO2 + PINALO2 = BZBI_AP09 : 3.4641e-13 ; -{3195.} BZBIPERO2 + C96CO3 = BZBI_AP10 : 3.4641e-13 ; -{3196.} BZBIPERO2 + NAPINAO2 = BZBI_AP11N : 3.4641e-13 ; -{3197.} BZBIPERO2 + NAPINBO2 = BZBI_AP12N : 3.4641e-13 ; -{3198.} BZBIPERO2 + NC102O2 = BZBI_AP13N : 1.4725e-12 ; -{3199.} BZBIPERO2 + NC101O2 = BZBI_AP14N : 1.014e-12 ; -{3200.} BZBIPERO2 + C96O2 = BZBI_AP15 : 3.4641e-13 ; -{3201.} BZBIPERO2 + C89CO3 = BZBI_AP16 : 3.4641e-13 ; -{3202.} BZBIPERO2 + C920O2 = BZBI_AP17 : 3.4641e-13 ; -{3203.} BZBIPERO2 + C97O2 = BZBI_AP18 : 3.4641e-13 ; -{3204.} BZBIPERO2 + C85CO3 = BZBI_AP19 : 3.4641e-13 ; -{3205.} BZBIPERO2 + C811CO3 = BZBI_AP20 : 3.4641e-13 ; -{3206.} BZBIPERO2 + C921O2 = BZBI_AP21 : 3.4641e-13 ; -{3207.} BZBIPERO2 + C98O2 = BZBI_AP22 : 3.4641e-13 ; -{3208.} BZBIPERO2 + C922O2 = BZBI_AP23 : 3.4641e-13 ; -{3209.} BZBIPERO2 + C85O2 = BZBI_AP24 : 3.4641e-13 ; -{3210.} BZBIPERO2 + C89O2 = BZBI_AP25 : 3.4641e-13 ; -{3211.} BZBIPERO2 + C86O2 = BZBI_AP26 : 3.4641e-13 ; -{3212.} BZBIPERO2 + C811O2 = BZBI_AP27 : 3.4641e-13 ; -{3213.} BZBIPERO2 + C810O2 = BZBI_AP28 : 3.4641e-13 ; -{3214.} BZBIPERO2 + C812O2 = BZBI_AP29 : 3.4641e-13 ; -{3215.} BZBIPERO2 + C813O2 = BZBI_AP30 : 3.4641e-13 ; -{3216.} BZBIPERO2 + C721CO3 = BZBI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: BZEMUCCO3 -{3217.} BZEMUCCO3 + C10H15O2O2 = BZMUa_APoO3 : 3.4641e-13 ; -{3218.} BZEMUCCO3 + C10H15O4O2 = BZMUa_APoO5 : 3.4641e-13 ; -{3219.} BZEMUCCO3 + C10H15O6O2 = BZMUa_APoO7 : 1.4725e-12 ; -{3220.} BZEMUCCO3 + C10H15O8O2 = BZMUa_APoO9 : 2.1091e-12 ; -{3221.} BZEMUCCO3 + C10H15O10O2 = BZMUa_APoO11 : 2.4495e-12 ; -{3222.} BZEMUCCO3 + C10H15O12O2 = BZMUa_APoO13 : 2.4495e-12 ; -{3223.} BZEMUCCO3 + C10H15O3O2 = BZMUa_APoO4 : 3.4641e-13 ; -{3224.} BZEMUCCO3 + C10H15O5O2 = BZMUa_APoO6 : 1.014e-12 ; -{3225.} BZEMUCCO3 + C10H15O7O2 = BZMUa_APoO8 : 1.8188e-12 ; -{3226.} BZEMUCCO3 + C10H15O9O2 = BZMUa_APoO10 : 2.3639e-12 ; -{3227.} BZEMUCCO3 + C10H15O11O2 = BZMUa_APoO12 : 2.4495e-12 ; -{3228.} BZEMUCCO3 + C10H17O4O2 = BZMUa_APhO5 : 3.4641e-13 ; -{3229.} BZEMUCCO3 + C10H17O6O2 = BZMUa_APhO7 : 1.4725e-12 ; -{3230.} BZEMUCCO3 + C10H17O8O2 = BZMUa_APhO9 : 2.1091e-12 ; -{3231.} BZEMUCCO3 + C10H17O3O2 = BZMUa_APhO4 : 3.4641e-13 ; -{3232.} BZEMUCCO3 + C10H17O5O2 = BZMUa_APhO6 : 1.014e-12 ; -{3233.} BZEMUCCO3 + C10H17O7O2 = BZMUa_APhO8 : 1.8188e-12 ; -{3234.} BZEMUCCO3 + APINAO2 = BZMUa_AP01 : 3.4641e-13 ; -{3235.} BZEMUCCO3 + APINBO2 = BZMUa_AP02 : 3.4641e-13 ; -{3236.} BZEMUCCO3 + APINCO2 = BZMUa_AP03 : 3.4641e-13 ; -{3237.} BZEMUCCO3 + C107O2 = BZMUa_AP04 : 3.4641e-13 ; -{3238.} BZEMUCCO3 + C109O2 = BZMUa_AP05 : 3.4641e-13 ; -{3239.} BZEMUCCO3 + C106O2 = BZMUa_AP06 : 3.4641e-13 ; -{3240.} BZEMUCCO3 + C920CO3 = BZMUa_AP07 : 3.4641e-13 ; -{3241.} BZEMUCCO3 + C108O2 = BZMUa_AP08 : 3.4641e-13 ; -{3242.} BZEMUCCO3 + PINALO2 = BZMUa_AP09 : 3.4641e-13 ; -{3243.} BZEMUCCO3 + C96CO3 = BZMUa_AP10 : 3.4641e-13 ; -{3244.} BZEMUCCO3 + NAPINAO2 = BZMUa_AP11N : 3.4641e-13 ; -{3245.} BZEMUCCO3 + NAPINBO2 = BZMUa_AP12N : 3.4641e-13 ; -{3246.} BZEMUCCO3 + NC102O2 = BZMUa_AP13N : 1.4725e-12 ; -{3247.} BZEMUCCO3 + NC101O2 = BZMUa_AP14N : 1.014e-12 ; -{3248.} BZEMUCCO3 + C96O2 = BZMUa_AP15 : 3.4641e-13 ; -{3249.} BZEMUCCO3 + C89CO3 = BZMUa_AP16 : 3.4641e-13 ; -{3250.} BZEMUCCO3 + C920O2 = BZMUa_AP17 : 3.4641e-13 ; -{3251.} BZEMUCCO3 + C97O2 = BZMUa_AP18 : 3.4641e-13 ; -{3252.} BZEMUCCO3 + C85CO3 = BZMUa_AP19 : 3.4641e-13 ; -{3253.} BZEMUCCO3 + C811CO3 = BZMUa_AP20 : 3.4641e-13 ; -{3254.} BZEMUCCO3 + C921O2 = BZMUa_AP21 : 3.4641e-13 ; -{3255.} BZEMUCCO3 + C98O2 = BZMUa_AP22 : 3.4641e-13 ; -{3256.} BZEMUCCO3 + C922O2 = BZMUa_AP23 : 3.4641e-13 ; -{3257.} BZEMUCCO3 + C85O2 = BZMUa_AP24 : 3.4641e-13 ; -{3258.} BZEMUCCO3 + C89O2 = BZMUa_AP25 : 3.4641e-13 ; -{3259.} BZEMUCCO3 + C86O2 = BZMUa_AP26 : 3.4641e-13 ; -{3260.} BZEMUCCO3 + C811O2 = BZMUa_AP27 : 3.4641e-13 ; -{3261.} BZEMUCCO3 + C810O2 = BZMUa_AP28 : 3.4641e-13 ; -{3262.} BZEMUCCO3 + C812O2 = BZMUa_AP29 : 3.4641e-13 ; -{3263.} BZEMUCCO3 + C813O2 = BZMUa_AP30 : 3.4641e-13 ; -{3264.} BZEMUCCO3 + C721CO3 = BZMUa_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: BZEMUCO2 -{3265.} BZEMUCO2 + C10H15O2O2 = BZMUb_APoO3 : 2.3743e-12 ; -{3266.} BZEMUCO2 + C10H15O4O2 = BZMUb_APoO5 : 2.3743e-12 ; -{3267.} BZEMUCO2 + C10H15O6O2 = BZMUb_APoO7 : 1.0092e-11 ; -{3268.} BZEMUCO2 + C10H15O8O2 = BZMUb_APoO9 : 1.4456e-11 ; -{3269.} BZEMUCO2 + C10H15O10O2 = BZMUb_APoO11 : 1.6789e-11 ; -{3270.} BZEMUCO2 + C10H15O12O2 = BZMUb_APoO13 : 1.6789e-11 ; -{3271.} BZEMUCO2 + C10H15O3O2 = BZMUb_APoO4 : 2.3743e-12 ; -{3272.} BZEMUCO2 + C10H15O5O2 = BZMUb_APoO6 : 6.9499e-12 ; -{3273.} BZEMUCO2 + C10H15O7O2 = BZMUb_APoO8 : 1.2466e-11 ; -{3274.} BZEMUCO2 + C10H15O9O2 = BZMUb_APoO10 : 1.6202e-11 ; -{3275.} BZEMUCO2 + C10H15O11O2 = BZMUb_APoO12 : 1.6789e-11 ; -{3276.} BZEMUCO2 + C10H17O4O2 = BZMUb_APhO5 : 2.3743e-12 ; -{3277.} BZEMUCO2 + C10H17O6O2 = BZMUb_APhO7 : 1.0092e-11 ; -{3278.} BZEMUCO2 + C10H17O8O2 = BZMUb_APhO9 : 1.4456e-11 ; -{3279.} BZEMUCO2 + C10H17O3O2 = BZMUb_APhO4 : 2.3743e-12 ; -{3280.} BZEMUCO2 + C10H17O5O2 = BZMUb_APhO6 : 6.9499e-12 ; -{3281.} BZEMUCO2 + C10H17O7O2 = BZMUb_APhO8 : 1.2466e-11 ; -{3282.} BZEMUCO2 + APINAO2 = BZMUb_AP01 : 2.3743e-12 ; -{3283.} BZEMUCO2 + APINBO2 = BZMUb_AP02 : 2.3743e-12 ; -{3284.} BZEMUCO2 + APINCO2 = BZMUb_AP03 : 2.3743e-12 ; -{3285.} BZEMUCO2 + C107O2 = BZMUb_AP04 : 2.3743e-12 ; -{3286.} BZEMUCO2 + C109O2 = BZMUb_AP05 : 2.3743e-12 ; -{3287.} BZEMUCO2 + C106O2 = BZMUb_AP06 : 2.3743e-12 ; -{3288.} BZEMUCO2 + C920CO3 = BZMUb_AP07 : 2.3743e-12 ; -{3289.} BZEMUCO2 + C108O2 = BZMUb_AP08 : 2.3743e-12 ; -{3290.} BZEMUCO2 + PINALO2 = BZMUb_AP09 : 2.3743e-12 ; -{3291.} BZEMUCO2 + C96CO3 = BZMUb_AP10 : 2.3743e-12 ; -{3292.} BZEMUCO2 + NAPINAO2 = BZMUb_AP11N : 2.3743e-12 ; -{3293.} BZEMUCO2 + NAPINBO2 = BZMUb_AP12N : 2.3743e-12 ; -{3294.} BZEMUCO2 + NC102O2 = BZMUb_AP13N : 1.0092e-11 ; -{3295.} BZEMUCO2 + NC101O2 = BZMUb_AP14N : 6.9499e-12 ; -{3296.} BZEMUCO2 + C96O2 = BZMUb_AP15 : 2.3743e-12 ; -{3297.} BZEMUCO2 + C89CO3 = BZMUb_AP16 : 2.3743e-12 ; -{3298.} BZEMUCO2 + C920O2 = BZMUb_AP17 : 2.3743e-12 ; -{3299.} BZEMUCO2 + C97O2 = BZMUb_AP18 : 2.3743e-12 ; -{3300.} BZEMUCO2 + C85CO3 = BZMUb_AP19 : 2.3743e-12 ; -{3301.} BZEMUCO2 + C811CO3 = BZMUb_AP20 : 2.3743e-12 ; -{3302.} BZEMUCO2 + C921O2 = BZMUb_AP21 : 2.3743e-12 ; -{3303.} BZEMUCO2 + C98O2 = BZMUb_AP22 : 2.3743e-12 ; -{3304.} BZEMUCO2 + C922O2 = BZMUb_AP23 : 2.3743e-12 ; -{3305.} BZEMUCO2 + C85O2 = BZMUb_AP24 : 2.3743e-12 ; -{3306.} BZEMUCO2 + C89O2 = BZMUb_AP25 : 2.3743e-12 ; -{3307.} BZEMUCO2 + C86O2 = BZMUb_AP26 : 2.3743e-12 ; -{3308.} BZEMUCO2 + C811O2 = BZMUb_AP27 : 2.3743e-12 ; -{3309.} BZEMUCO2 + C810O2 = BZMUb_AP28 : 2.3743e-12 ; -{3310.} BZEMUCO2 + C812O2 = BZMUb_AP29 : 2.3743e-12 ; -{3311.} BZEMUCO2 + C813O2 = BZMUb_AP30 : 2.3743e-12 ; -{3312.} BZEMUCO2 + C721CO3 = BZMUb_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: C5DIALO2 -{3313.} C5DIALO2 + C10H15O2O2 = C5DI_APoO3 : 3.4641e-13 ; -{3314.} C5DIALO2 + C10H15O4O2 = C5DI_APoO5 : 3.4641e-13 ; -{3315.} C5DIALO2 + C10H15O6O2 = C5DI_APoO7 : 1.4725e-12 ; -{3316.} C5DIALO2 + C10H15O8O2 = C5DI_APoO9 : 2.1091e-12 ; -{3317.} C5DIALO2 + C10H15O10O2 = C5DI_APoO11 : 2.4495e-12 ; -{3318.} C5DIALO2 + C10H15O12O2 = C5DI_APoO13 : 2.4495e-12 ; -{3319.} C5DIALO2 + C10H15O3O2 = C5DI_APoO4 : 3.4641e-13 ; -{3320.} C5DIALO2 + C10H15O5O2 = C5DI_APoO6 : 1.014e-12 ; -{3321.} C5DIALO2 + C10H15O7O2 = C5DI_APoO8 : 1.8188e-12 ; -{3322.} C5DIALO2 + C10H15O9O2 = C5DI_APoO10 : 2.3639e-12 ; -{3323.} C5DIALO2 + C10H15O11O2 = C5DI_APoO12 : 2.4495e-12 ; -{3324.} C5DIALO2 + C10H17O4O2 = C5DI_APhO5 : 3.4641e-13 ; -{3325.} C5DIALO2 + C10H17O6O2 = C5DI_APhO7 : 1.4725e-12 ; -{3326.} C5DIALO2 + C10H17O8O2 = C5DI_APhO9 : 2.1091e-12 ; -{3327.} C5DIALO2 + C10H17O3O2 = C5DI_APhO4 : 3.4641e-13 ; -{3328.} C5DIALO2 + C10H17O5O2 = C5DI_APhO6 : 1.014e-12 ; -{3329.} C5DIALO2 + C10H17O7O2 = C5DI_APhO8 : 1.8188e-12 ; -{3330.} C5DIALO2 + APINAO2 = C5DI_AP01 : 3.4641e-13 ; -{3331.} C5DIALO2 + APINBO2 = C5DI_AP02 : 3.4641e-13 ; -{3332.} C5DIALO2 + APINCO2 = C5DI_AP03 : 3.4641e-13 ; -{3333.} C5DIALO2 + C107O2 = C5DI_AP04 : 3.4641e-13 ; -{3334.} C5DIALO2 + C109O2 = C5DI_AP05 : 3.4641e-13 ; -{3335.} C5DIALO2 + C106O2 = C5DI_AP06 : 3.4641e-13 ; -{3336.} C5DIALO2 + C920CO3 = C5DI_AP07 : 3.4641e-13 ; -{3337.} C5DIALO2 + C108O2 = C5DI_AP08 : 3.4641e-13 ; -{3338.} C5DIALO2 + PINALO2 = C5DI_AP09 : 3.4641e-13 ; -{3339.} C5DIALO2 + C96CO3 = C5DI_AP10 : 3.4641e-13 ; -{3340.} C5DIALO2 + NAPINAO2 = C5DI_AP11N : 3.4641e-13 ; -{3341.} C5DIALO2 + NAPINBO2 = C5DI_AP12N : 3.4641e-13 ; -{3342.} C5DIALO2 + NC102O2 = C5DI_AP13N : 1.4725e-12 ; -{3343.} C5DIALO2 + NC101O2 = C5DI_AP14N : 1.014e-12 ; -{3344.} C5DIALO2 + C96O2 = C5DI_AP15 : 3.4641e-13 ; -{3345.} C5DIALO2 + C89CO3 = C5DI_AP16 : 3.4641e-13 ; -{3346.} C5DIALO2 + C920O2 = C5DI_AP17 : 3.4641e-13 ; -{3347.} C5DIALO2 + C97O2 = C5DI_AP18 : 3.4641e-13 ; -{3348.} C5DIALO2 + C85CO3 = C5DI_AP19 : 3.4641e-13 ; -{3349.} C5DIALO2 + C811CO3 = C5DI_AP20 : 3.4641e-13 ; -{3350.} C5DIALO2 + C921O2 = C5DI_AP21 : 3.4641e-13 ; -{3351.} C5DIALO2 + C98O2 = C5DI_AP22 : 3.4641e-13 ; -{3352.} C5DIALO2 + C922O2 = C5DI_AP23 : 3.4641e-13 ; -{3353.} C5DIALO2 + C85O2 = C5DI_AP24 : 3.4641e-13 ; -{3354.} C5DIALO2 + C89O2 = C5DI_AP25 : 3.4641e-13 ; -{3355.} C5DIALO2 + C86O2 = C5DI_AP26 : 3.4641e-13 ; -{3356.} C5DIALO2 + C811O2 = C5DI_AP27 : 3.4641e-13 ; -{3357.} C5DIALO2 + C810O2 = C5DI_AP28 : 3.4641e-13 ; -{3358.} C5DIALO2 + C812O2 = C5DI_AP29 : 3.4641e-13 ; -{3359.} C5DIALO2 + C813O2 = C5DI_AP30 : 3.4641e-13 ; -{3360.} C5DIALO2 + C721CO3 = C5DI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NPHENO2 -{3361.} NPHENO2 + C10H15O2O2 = NPHa_APoO3 : 6.0557e-12 ; -{3362.} NPHENO2 + C10H15O4O2 = NPHa_APoO5 : 6.0557e-12 ; -{3363.} NPHENO2 + C10H15O6O2 = NPHa_APoO7 : 2.5741e-11 ; -{3364.} NPHENO2 + C10H15O8O2 = NPHa_APoO9 : 3.6869e-11 ; -{3365.} NPHENO2 + C10H15O10O2 = NPHa_APoO11 : 4.282e-11 ; -{3366.} NPHENO2 + C10H15O12O2 = NPHa_APoO13 : 4.282e-11 ; -{3367.} NPHENO2 + C10H15O3O2 = NPHa_APoO4 : 6.0557e-12 ; -{3368.} NPHENO2 + C10H15O5O2 = NPHa_APoO6 : 1.7726e-11 ; -{3369.} NPHENO2 + C10H15O7O2 = NPHa_APoO8 : 3.1796e-11 ; -{3370.} NPHENO2 + C10H15O9O2 = NPHa_APoO10 : 4.1325e-11 ; -{3371.} NPHENO2 + C10H15O11O2 = NPHa_APoO12 : 4.282e-11 ; -{3372.} NPHENO2 + C10H17O4O2 = NPHa_APhO5 : 6.0557e-12 ; -{3373.} NPHENO2 + C10H17O6O2 = NPHa_APhO7 : 2.5741e-11 ; -{3374.} NPHENO2 + C10H17O8O2 = NPHa_APhO9 : 3.6869e-11 ; -{3375.} NPHENO2 + C10H17O3O2 = NPHa_APhO4 : 6.0557e-12 ; -{3376.} NPHENO2 + C10H17O5O2 = NPHa_APhO6 : 1.7726e-11 ; -{3377.} NPHENO2 + C10H17O7O2 = NPHa_APhO8 : 3.1796e-11 ; -{3378.} NPHENO2 + APINAO2 = NPHa_AP01 : 6.0557e-12 ; -{3379.} NPHENO2 + APINBO2 = NPHa_AP02 : 6.0557e-12 ; -{3380.} NPHENO2 + APINCO2 = NPHa_AP03 : 6.0557e-12 ; -{3381.} NPHENO2 + C107O2 = NPHa_AP04 : 6.0557e-12 ; -{3382.} NPHENO2 + C109O2 = NPHa_AP05 : 6.0557e-12 ; -{3383.} NPHENO2 + C106O2 = NPHa_AP06 : 6.0557e-12 ; -{3384.} NPHENO2 + C920CO3 = NPHa_AP07 : 6.0557e-12 ; -{3385.} NPHENO2 + C108O2 = NPHa_AP08 : 6.0557e-12 ; -{3386.} NPHENO2 + PINALO2 = NPHa_AP09 : 6.0557e-12 ; -{3387.} NPHENO2 + C96CO3 = NPHa_AP10 : 6.0557e-12 ; -{3388.} NPHENO2 + NAPINAO2 = NPHa_AP11N : 6.0557e-12 ; -{3389.} NPHENO2 + NAPINBO2 = NPHa_AP12N : 6.0557e-12 ; -{3390.} NPHENO2 + NC102O2 = NPHa_AP13N : 2.5741e-11 ; -{3391.} NPHENO2 + NC101O2 = NPHa_AP14N : 1.7726e-11 ; -{3392.} NPHENO2 + C96O2 = NPHa_AP15 : 6.0557e-12 ; -{3393.} NPHENO2 + C89CO3 = NPHa_AP16 : 6.0557e-12 ; -{3394.} NPHENO2 + C920O2 = NPHa_AP17 : 6.0557e-12 ; -{3395.} NPHENO2 + C97O2 = NPHa_AP18 : 6.0557e-12 ; -{3396.} NPHENO2 + C85CO3 = NPHa_AP19 : 6.0557e-12 ; -{3397.} NPHENO2 + C811CO3 = NPHa_AP20 : 6.0557e-12 ; -{3398.} NPHENO2 + C921O2 = NPHa_AP21 : 6.0557e-12 ; -{3399.} NPHENO2 + C98O2 = NPHa_AP22 : 6.0557e-12 ; -{3400.} NPHENO2 + C922O2 = NPHa_AP23 : 6.0557e-12 ; -{3401.} NPHENO2 + C85O2 = NPHa_AP24 : 6.0557e-12 ; -{3402.} NPHENO2 + C89O2 = NPHa_AP25 : 6.0557e-12 ; -{3403.} NPHENO2 + C86O2 = NPHa_AP26 : 6.0557e-12 ; -{3404.} NPHENO2 + C811O2 = NPHa_AP27 : 6.0557e-12 ; -{3405.} NPHENO2 + C810O2 = NPHa_AP28 : 6.0557e-12 ; -{3406.} NPHENO2 + C812O2 = NPHa_AP29 : 6.0557e-12 ; -{3407.} NPHENO2 + C813O2 = NPHa_AP30 : 6.0557e-12 ; -{3408.} NPHENO2 + C721CO3 = NPHa_AP31 : 6.0557e-12 ; -# inter-VOC ROOR formation: PHENO2 -{3409.} PHENO2 + C10H15O2O2 = PHEN_APoO3 : 2.3743e-12 ; -{3410.} PHENO2 + C10H15O4O2 = PHEN_APoO5 : 2.3743e-12 ; -{3411.} PHENO2 + C10H15O6O2 = PHEN_APoO7 : 1.0092e-11 ; -{3412.} PHENO2 + C10H15O8O2 = PHEN_APoO9 : 1.4456e-11 ; -{3413.} PHENO2 + C10H15O10O2 = PHEN_APoO11 : 1.6789e-11 ; -{3414.} PHENO2 + C10H15O12O2 = PHEN_APoO13 : 1.6789e-11 ; -{3415.} PHENO2 + C10H15O3O2 = PHEN_APoO4 : 2.3743e-12 ; -{3416.} PHENO2 + C10H15O5O2 = PHEN_APoO6 : 6.9499e-12 ; -{3417.} PHENO2 + C10H15O7O2 = PHEN_APoO8 : 1.2466e-11 ; -{3418.} PHENO2 + C10H15O9O2 = PHEN_APoO10 : 1.6202e-11 ; -{3419.} PHENO2 + C10H15O11O2 = PHEN_APoO12 : 1.6789e-11 ; -{3420.} PHENO2 + C10H17O4O2 = PHEN_APhO5 : 2.3743e-12 ; -{3421.} PHENO2 + C10H17O6O2 = PHEN_APhO7 : 1.0092e-11 ; -{3422.} PHENO2 + C10H17O8O2 = PHEN_APhO9 : 1.4456e-11 ; -{3423.} PHENO2 + C10H17O3O2 = PHEN_APhO4 : 2.3743e-12 ; -{3424.} PHENO2 + C10H17O5O2 = PHEN_APhO6 : 6.9499e-12 ; -{3425.} PHENO2 + C10H17O7O2 = PHEN_APhO8 : 1.2466e-11 ; -{3426.} PHENO2 + APINAO2 = PHEN_AP01 : 2.3743e-12 ; -{3427.} PHENO2 + APINBO2 = PHEN_AP02 : 2.3743e-12 ; -{3428.} PHENO2 + APINCO2 = PHEN_AP03 : 2.3743e-12 ; -{3429.} PHENO2 + C107O2 = PHEN_AP04 : 2.3743e-12 ; -{3430.} PHENO2 + C109O2 = PHEN_AP05 : 2.3743e-12 ; -{3431.} PHENO2 + C106O2 = PHEN_AP06 : 2.3743e-12 ; -{3432.} PHENO2 + C920CO3 = PHEN_AP07 : 2.3743e-12 ; -{3433.} PHENO2 + C108O2 = PHEN_AP08 : 2.3743e-12 ; -{3434.} PHENO2 + PINALO2 = PHEN_AP09 : 2.3743e-12 ; -{3435.} PHENO2 + C96CO3 = PHEN_AP10 : 2.3743e-12 ; -{3436.} PHENO2 + NAPINAO2 = PHEN_AP11N : 2.3743e-12 ; -{3437.} PHENO2 + NAPINBO2 = PHEN_AP12N : 2.3743e-12 ; -{3438.} PHENO2 + NC102O2 = PHEN_AP13N : 1.0092e-11 ; -{3439.} PHENO2 + NC101O2 = PHEN_AP14N : 6.9499e-12 ; -{3440.} PHENO2 + C96O2 = PHEN_AP15 : 2.3743e-12 ; -{3441.} PHENO2 + C89CO3 = PHEN_AP16 : 2.3743e-12 ; -{3442.} PHENO2 + C920O2 = PHEN_AP17 : 2.3743e-12 ; -{3443.} PHENO2 + C97O2 = PHEN_AP18 : 2.3743e-12 ; -{3444.} PHENO2 + C85CO3 = PHEN_AP19 : 2.3743e-12 ; -{3445.} PHENO2 + C811CO3 = PHEN_AP20 : 2.3743e-12 ; -{3446.} PHENO2 + C921O2 = PHEN_AP21 : 2.3743e-12 ; -{3447.} PHENO2 + C98O2 = PHEN_AP22 : 2.3743e-12 ; -{3448.} PHENO2 + C922O2 = PHEN_AP23 : 2.3743e-12 ; -{3449.} PHENO2 + C85O2 = PHEN_AP24 : 2.3743e-12 ; -{3450.} PHENO2 + C89O2 = PHEN_AP25 : 2.3743e-12 ; -{3451.} PHENO2 + C86O2 = PHEN_AP26 : 2.3743e-12 ; -{3452.} PHENO2 + C811O2 = PHEN_AP27 : 2.3743e-12 ; -{3453.} PHENO2 + C810O2 = PHEN_AP28 : 2.3743e-12 ; -{3454.} PHENO2 + C812O2 = PHEN_AP29 : 2.3743e-12 ; -{3455.} PHENO2 + C813O2 = PHEN_AP30 : 2.3743e-12 ; -{3456.} PHENO2 + C721CO3 = PHEN_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: MALDIALCO3 -{3457.} MALDIALCO3 + C10H15O2O2 = MALa_APoO3 : 3.4641e-13 ; -{3458.} MALDIALCO3 + C10H15O4O2 = MALa_APoO5 : 3.4641e-13 ; -{3459.} MALDIALCO3 + C10H15O6O2 = MALa_APoO7 : 1.4725e-12 ; -{3460.} MALDIALCO3 + C10H15O8O2 = MALa_APoO9 : 2.1091e-12 ; -{3461.} MALDIALCO3 + C10H15O10O2 = MALa_APoO11 : 2.4495e-12 ; -{3462.} MALDIALCO3 + C10H15O12O2 = MALa_APoO13 : 2.4495e-12 ; -{3463.} MALDIALCO3 + C10H15O3O2 = MALa_APoO4 : 3.4641e-13 ; -{3464.} MALDIALCO3 + C10H15O5O2 = MALa_APoO6 : 1.014e-12 ; -{3465.} MALDIALCO3 + C10H15O7O2 = MALa_APoO8 : 1.8188e-12 ; -{3466.} MALDIALCO3 + C10H15O9O2 = MALa_APoO10 : 2.3639e-12 ; -{3467.} MALDIALCO3 + C10H15O11O2 = MALa_APoO12 : 2.4495e-12 ; -{3468.} MALDIALCO3 + C10H17O4O2 = MALa_APhO5 : 3.4641e-13 ; -{3469.} MALDIALCO3 + C10H17O6O2 = MALa_APhO7 : 1.4725e-12 ; -{3470.} MALDIALCO3 + C10H17O8O2 = MALa_APhO9 : 2.1091e-12 ; -{3471.} MALDIALCO3 + C10H17O3O2 = MALa_APhO4 : 3.4641e-13 ; -{3472.} MALDIALCO3 + C10H17O5O2 = MALa_APhO6 : 1.014e-12 ; -{3473.} MALDIALCO3 + C10H17O7O2 = MALa_APhO8 : 1.8188e-12 ; -{3474.} MALDIALCO3 + APINAO2 = MALa_AP01 : 3.4641e-13 ; -{3475.} MALDIALCO3 + APINBO2 = MALa_AP02 : 3.4641e-13 ; -{3476.} MALDIALCO3 + APINCO2 = MALa_AP03 : 3.4641e-13 ; -{3477.} MALDIALCO3 + C107O2 = MALa_AP04 : 3.4641e-13 ; -{3478.} MALDIALCO3 + C109O2 = MALa_AP05 : 3.4641e-13 ; -{3479.} MALDIALCO3 + C106O2 = MALa_AP06 : 3.4641e-13 ; -{3480.} MALDIALCO3 + C920CO3 = MALa_AP07 : 3.4641e-13 ; -{3481.} MALDIALCO3 + C108O2 = MALa_AP08 : 3.4641e-13 ; -{3482.} MALDIALCO3 + PINALO2 = MALa_AP09 : 3.4641e-13 ; -{3483.} MALDIALCO3 + C96CO3 = MALa_AP10 : 3.4641e-13 ; -{3484.} MALDIALCO3 + NAPINAO2 = MALa_AP11N : 3.4641e-13 ; -{3485.} MALDIALCO3 + NAPINBO2 = MALa_AP12N : 3.4641e-13 ; -{3486.} MALDIALCO3 + NC102O2 = MALa_AP13N : 1.4725e-12 ; -{3487.} MALDIALCO3 + NC101O2 = MALa_AP14N : 1.014e-12 ; -{3488.} MALDIALCO3 + C96O2 = MALa_AP15 : 3.4641e-13 ; -{3489.} MALDIALCO3 + C89CO3 = MALa_AP16 : 3.4641e-13 ; -{3490.} MALDIALCO3 + C920O2 = MALa_AP17 : 3.4641e-13 ; -{3491.} MALDIALCO3 + C97O2 = MALa_AP18 : 3.4641e-13 ; -{3492.} MALDIALCO3 + C85CO3 = MALa_AP19 : 3.4641e-13 ; -{3493.} MALDIALCO3 + C811CO3 = MALa_AP20 : 3.4641e-13 ; -{3494.} MALDIALCO3 + C921O2 = MALa_AP21 : 3.4641e-13 ; -{3495.} MALDIALCO3 + C98O2 = MALa_AP22 : 3.4641e-13 ; -{3496.} MALDIALCO3 + C922O2 = MALa_AP23 : 3.4641e-13 ; -{3497.} MALDIALCO3 + C85O2 = MALa_AP24 : 3.4641e-13 ; -{3498.} MALDIALCO3 + C89O2 = MALa_AP25 : 3.4641e-13 ; -{3499.} MALDIALCO3 + C86O2 = MALa_AP26 : 3.4641e-13 ; -{3500.} MALDIALCO3 + C811O2 = MALa_AP27 : 3.4641e-13 ; -{3501.} MALDIALCO3 + C810O2 = MALa_AP28 : 3.4641e-13 ; -{3502.} MALDIALCO3 + C812O2 = MALa_AP29 : 3.4641e-13 ; -{3503.} MALDIALCO3 + C813O2 = MALa_AP30 : 3.4641e-13 ; -{3504.} MALDIALCO3 + C721CO3 = MALa_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: EPXDLCO3 -{3505.} EPXDLCO3 + C10H15O2O2 = EPX_APoO3 : 3.4641e-13 ; -{3506.} EPXDLCO3 + C10H15O4O2 = EPX_APoO5 : 3.4641e-13 ; -{3507.} EPXDLCO3 + C10H15O6O2 = EPX_APoO7 : 1.4725e-12 ; -{3508.} EPXDLCO3 + C10H15O8O2 = EPX_APoO9 : 2.1091e-12 ; -{3509.} EPXDLCO3 + C10H15O10O2 = EPX_APoO11 : 2.4495e-12 ; -{3510.} EPXDLCO3 + C10H15O12O2 = EPX_APoO13 : 2.4495e-12 ; -{3511.} EPXDLCO3 + C10H15O3O2 = EPX_APoO4 : 3.4641e-13 ; -{3512.} EPXDLCO3 + C10H15O5O2 = EPX_APoO6 : 1.014e-12 ; -{3513.} EPXDLCO3 + C10H15O7O2 = EPX_APoO8 : 1.8188e-12 ; -{3514.} EPXDLCO3 + C10H15O9O2 = EPX_APoO10 : 2.3639e-12 ; -{3515.} EPXDLCO3 + C10H15O11O2 = EPX_APoO12 : 2.4495e-12 ; -{3516.} EPXDLCO3 + C10H17O4O2 = EPX_APhO5 : 3.4641e-13 ; -{3517.} EPXDLCO3 + C10H17O6O2 = EPX_APhO7 : 1.4725e-12 ; -{3518.} EPXDLCO3 + C10H17O8O2 = EPX_APhO9 : 2.1091e-12 ; -{3519.} EPXDLCO3 + C10H17O3O2 = EPX_APhO4 : 3.4641e-13 ; -{3520.} EPXDLCO3 + C10H17O5O2 = EPX_APhO6 : 1.014e-12 ; -{3521.} EPXDLCO3 + C10H17O7O2 = EPX_APhO8 : 1.8188e-12 ; -{3522.} EPXDLCO3 + APINAO2 = EPX_AP01 : 3.4641e-13 ; -{3523.} EPXDLCO3 + APINBO2 = EPX_AP02 : 3.4641e-13 ; -{3524.} EPXDLCO3 + APINCO2 = EPX_AP03 : 3.4641e-13 ; -{3525.} EPXDLCO3 + C107O2 = EPX_AP04 : 3.4641e-13 ; -{3526.} EPXDLCO3 + C109O2 = EPX_AP05 : 3.4641e-13 ; -{3527.} EPXDLCO3 + C106O2 = EPX_AP06 : 3.4641e-13 ; -{3528.} EPXDLCO3 + C920CO3 = EPX_AP07 : 3.4641e-13 ; -{3529.} EPXDLCO3 + C108O2 = EPX_AP08 : 3.4641e-13 ; -{3530.} EPXDLCO3 + PINALO2 = EPX_AP09 : 3.4641e-13 ; -{3531.} EPXDLCO3 + C96CO3 = EPX_AP10 : 3.4641e-13 ; -{3532.} EPXDLCO3 + NAPINAO2 = EPX_AP11N : 3.4641e-13 ; -{3533.} EPXDLCO3 + NAPINBO2 = EPX_AP12N : 3.4641e-13 ; -{3534.} EPXDLCO3 + NC102O2 = EPX_AP13N : 1.4725e-12 ; -{3535.} EPXDLCO3 + NC101O2 = EPX_AP14N : 1.014e-12 ; -{3536.} EPXDLCO3 + C96O2 = EPX_AP15 : 3.4641e-13 ; -{3537.} EPXDLCO3 + C89CO3 = EPX_AP16 : 3.4641e-13 ; -{3538.} EPXDLCO3 + C920O2 = EPX_AP17 : 3.4641e-13 ; -{3539.} EPXDLCO3 + C97O2 = EPX_AP18 : 3.4641e-13 ; -{3540.} EPXDLCO3 + C85CO3 = EPX_AP19 : 3.4641e-13 ; -{3541.} EPXDLCO3 + C811CO3 = EPX_AP20 : 3.4641e-13 ; -{3542.} EPXDLCO3 + C921O2 = EPX_AP21 : 3.4641e-13 ; -{3543.} EPXDLCO3 + C98O2 = EPX_AP22 : 3.4641e-13 ; -{3544.} EPXDLCO3 + C922O2 = EPX_AP23 : 3.4641e-13 ; -{3545.} EPXDLCO3 + C85O2 = EPX_AP24 : 3.4641e-13 ; -{3546.} EPXDLCO3 + C89O2 = EPX_AP25 : 3.4641e-13 ; -{3547.} EPXDLCO3 + C86O2 = EPX_AP26 : 3.4641e-13 ; -{3548.} EPXDLCO3 + C811O2 = EPX_AP27 : 3.4641e-13 ; -{3549.} EPXDLCO3 + C810O2 = EPX_AP28 : 3.4641e-13 ; -{3550.} EPXDLCO3 + C812O2 = EPX_AP29 : 3.4641e-13 ; -{3551.} EPXDLCO3 + C813O2 = EPX_AP30 : 3.4641e-13 ; -{3552.} EPXDLCO3 + C721CO3 = EPX_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C3DIALO2 -{3553.} C3DIALO2 + C10H15O2O2 = C3DI_APoO3 : 3.4641e-13 ; -{3554.} C3DIALO2 + C10H15O4O2 = C3DI_APoO5 : 3.4641e-13 ; -{3555.} C3DIALO2 + C10H15O6O2 = C3DI_APoO7 : 1.4725e-12 ; -{3556.} C3DIALO2 + C10H15O8O2 = C3DI_APoO9 : 2.1091e-12 ; -{3557.} C3DIALO2 + C10H15O10O2 = C3DI_APoO11 : 2.4495e-12 ; -{3558.} C3DIALO2 + C10H15O12O2 = C3DI_APoO13 : 2.4495e-12 ; -{3559.} C3DIALO2 + C10H15O3O2 = C3DI_APoO4 : 3.4641e-13 ; -{3560.} C3DIALO2 + C10H15O5O2 = C3DI_APoO6 : 1.014e-12 ; -{3561.} C3DIALO2 + C10H15O7O2 = C3DI_APoO8 : 1.8188e-12 ; -{3562.} C3DIALO2 + C10H15O9O2 = C3DI_APoO10 : 2.3639e-12 ; -{3563.} C3DIALO2 + C10H15O11O2 = C3DI_APoO12 : 2.4495e-12 ; -{3564.} C3DIALO2 + C10H17O4O2 = C3DI_APhO5 : 3.4641e-13 ; -{3565.} C3DIALO2 + C10H17O6O2 = C3DI_APhO7 : 1.4725e-12 ; -{3566.} C3DIALO2 + C10H17O8O2 = C3DI_APhO9 : 2.1091e-12 ; -{3567.} C3DIALO2 + C10H17O3O2 = C3DI_APhO4 : 3.4641e-13 ; -{3568.} C3DIALO2 + C10H17O5O2 = C3DI_APhO6 : 1.014e-12 ; -{3569.} C3DIALO2 + C10H17O7O2 = C3DI_APhO8 : 1.8188e-12 ; -{3570.} C3DIALO2 + APINAO2 = C3DI_AP01 : 3.4641e-13 ; -{3571.} C3DIALO2 + APINBO2 = C3DI_AP02 : 3.4641e-13 ; -{3572.} C3DIALO2 + APINCO2 = C3DI_AP03 : 3.4641e-13 ; -{3573.} C3DIALO2 + C107O2 = C3DI_AP04 : 3.4641e-13 ; -{3574.} C3DIALO2 + C109O2 = C3DI_AP05 : 3.4641e-13 ; -{3575.} C3DIALO2 + C106O2 = C3DI_AP06 : 3.4641e-13 ; -{3576.} C3DIALO2 + C920CO3 = C3DI_AP07 : 3.4641e-13 ; -{3577.} C3DIALO2 + C108O2 = C3DI_AP08 : 3.4641e-13 ; -{3578.} C3DIALO2 + PINALO2 = C3DI_AP09 : 3.4641e-13 ; -{3579.} C3DIALO2 + C96CO3 = C3DI_AP10 : 3.4641e-13 ; -{3580.} C3DIALO2 + NAPINAO2 = C3DI_AP11N : 3.4641e-13 ; -{3581.} C3DIALO2 + NAPINBO2 = C3DI_AP12N : 3.4641e-13 ; -{3582.} C3DIALO2 + NC102O2 = C3DI_AP13N : 1.4725e-12 ; -{3583.} C3DIALO2 + NC101O2 = C3DI_AP14N : 1.014e-12 ; -{3584.} C3DIALO2 + C96O2 = C3DI_AP15 : 3.4641e-13 ; -{3585.} C3DIALO2 + C89CO3 = C3DI_AP16 : 3.4641e-13 ; -{3586.} C3DIALO2 + C920O2 = C3DI_AP17 : 3.4641e-13 ; -{3587.} C3DIALO2 + C97O2 = C3DI_AP18 : 3.4641e-13 ; -{3588.} C3DIALO2 + C85CO3 = C3DI_AP19 : 3.4641e-13 ; -{3589.} C3DIALO2 + C811CO3 = C3DI_AP20 : 3.4641e-13 ; -{3590.} C3DIALO2 + C921O2 = C3DI_AP21 : 3.4641e-13 ; -{3591.} C3DIALO2 + C98O2 = C3DI_AP22 : 3.4641e-13 ; -{3592.} C3DIALO2 + C922O2 = C3DI_AP23 : 3.4641e-13 ; -{3593.} C3DIALO2 + C85O2 = C3DI_AP24 : 3.4641e-13 ; -{3594.} C3DIALO2 + C89O2 = C3DI_AP25 : 3.4641e-13 ; -{3595.} C3DIALO2 + C86O2 = C3DI_AP26 : 3.4641e-13 ; -{3596.} C3DIALO2 + C811O2 = C3DI_AP27 : 3.4641e-13 ; -{3597.} C3DIALO2 + C810O2 = C3DI_AP28 : 3.4641e-13 ; -{3598.} C3DIALO2 + C812O2 = C3DI_AP29 : 3.4641e-13 ; -{3599.} C3DIALO2 + C813O2 = C3DI_AP30 : 3.4641e-13 ; -{3600.} C3DIALO2 + C721CO3 = C3DI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: MALDIALO2 -{3601.} MALDIALO2 + C10H15O2O2 = MALb_APoO3 : 3.4641e-13 ; -{3602.} MALDIALO2 + C10H15O4O2 = MALb_APoO5 : 3.4641e-13 ; -{3603.} MALDIALO2 + C10H15O6O2 = MALb_APoO7 : 1.4725e-12 ; -{3604.} MALDIALO2 + C10H15O8O2 = MALb_APoO9 : 2.1091e-12 ; -{3605.} MALDIALO2 + C10H15O10O2 = MALb_APoO11 : 2.4495e-12 ; -{3606.} MALDIALO2 + C10H15O12O2 = MALb_APoO13 : 2.4495e-12 ; -{3607.} MALDIALO2 + C10H15O3O2 = MALb_APoO4 : 3.4641e-13 ; -{3608.} MALDIALO2 + C10H15O5O2 = MALb_APoO6 : 1.014e-12 ; -{3609.} MALDIALO2 + C10H15O7O2 = MALb_APoO8 : 1.8188e-12 ; -{3610.} MALDIALO2 + C10H15O9O2 = MALb_APoO10 : 2.3639e-12 ; -{3611.} MALDIALO2 + C10H15O11O2 = MALb_APoO12 : 2.4495e-12 ; -{3612.} MALDIALO2 + C10H17O4O2 = MALb_APhO5 : 3.4641e-13 ; -{3613.} MALDIALO2 + C10H17O6O2 = MALb_APhO7 : 1.4725e-12 ; -{3614.} MALDIALO2 + C10H17O8O2 = MALb_APhO9 : 2.1091e-12 ; -{3615.} MALDIALO2 + C10H17O3O2 = MALb_APhO4 : 3.4641e-13 ; -{3616.} MALDIALO2 + C10H17O5O2 = MALb_APhO6 : 1.014e-12 ; -{3617.} MALDIALO2 + C10H17O7O2 = MALb_APhO8 : 1.8188e-12 ; -{3618.} MALDIALO2 + APINAO2 = MALb_AP01 : 3.4641e-13 ; -{3619.} MALDIALO2 + APINBO2 = MALb_AP02 : 3.4641e-13 ; -{3620.} MALDIALO2 + APINCO2 = MALb_AP03 : 3.4641e-13 ; -{3621.} MALDIALO2 + C107O2 = MALb_AP04 : 3.4641e-13 ; -{3622.} MALDIALO2 + C109O2 = MALb_AP05 : 3.4641e-13 ; -{3623.} MALDIALO2 + C106O2 = MALb_AP06 : 3.4641e-13 ; -{3624.} MALDIALO2 + C920CO3 = MALb_AP07 : 3.4641e-13 ; -{3625.} MALDIALO2 + C108O2 = MALb_AP08 : 3.4641e-13 ; -{3626.} MALDIALO2 + PINALO2 = MALb_AP09 : 3.4641e-13 ; -{3627.} MALDIALO2 + C96CO3 = MALb_AP10 : 3.4641e-13 ; -{3628.} MALDIALO2 + NAPINAO2 = MALb_AP11N : 3.4641e-13 ; -{3629.} MALDIALO2 + NAPINBO2 = MALb_AP12N : 3.4641e-13 ; -{3630.} MALDIALO2 + NC102O2 = MALb_AP13N : 1.4725e-12 ; -{3631.} MALDIALO2 + NC101O2 = MALb_AP14N : 1.014e-12 ; -{3632.} MALDIALO2 + C96O2 = MALb_AP15 : 3.4641e-13 ; -{3633.} MALDIALO2 + C89CO3 = MALb_AP16 : 3.4641e-13 ; -{3634.} MALDIALO2 + C920O2 = MALb_AP17 : 3.4641e-13 ; -{3635.} MALDIALO2 + C97O2 = MALb_AP18 : 3.4641e-13 ; -{3636.} MALDIALO2 + C85CO3 = MALb_AP19 : 3.4641e-13 ; -{3637.} MALDIALO2 + C811CO3 = MALb_AP20 : 3.4641e-13 ; -{3638.} MALDIALO2 + C921O2 = MALb_AP21 : 3.4641e-13 ; -{3639.} MALDIALO2 + C98O2 = MALb_AP22 : 3.4641e-13 ; -{3640.} MALDIALO2 + C922O2 = MALb_AP23 : 3.4641e-13 ; -{3641.} MALDIALO2 + C85O2 = MALb_AP24 : 3.4641e-13 ; -{3642.} MALDIALO2 + C89O2 = MALb_AP25 : 3.4641e-13 ; -{3643.} MALDIALO2 + C86O2 = MALb_AP26 : 3.4641e-13 ; -{3644.} MALDIALO2 + C811O2 = MALb_AP27 : 3.4641e-13 ; -{3645.} MALDIALO2 + C810O2 = MALb_AP28 : 3.4641e-13 ; -{3646.} MALDIALO2 + C812O2 = MALb_AP29 : 3.4641e-13 ; -{3647.} MALDIALO2 + C813O2 = MALb_AP30 : 3.4641e-13 ; -{3648.} MALDIALO2 + C721CO3 = MALb_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C6H5O2 -{3649.} C6H5O2 + C10H15O2O2 = C6a_APoO3 : 3.4641e-13 ; -{3650.} C6H5O2 + C10H15O4O2 = C6a_APoO5 : 3.4641e-13 ; -{3651.} C6H5O2 + C10H15O6O2 = C6a_APoO7 : 1.4725e-12 ; -{3652.} C6H5O2 + C10H15O8O2 = C6a_APoO9 : 2.1091e-12 ; -{3653.} C6H5O2 + C10H15O10O2 = C6a_APoO11 : 2.4495e-12 ; -{3654.} C6H5O2 + C10H15O12O2 = C6a_APoO13 : 2.4495e-12 ; -{3655.} C6H5O2 + C10H15O3O2 = C6a_APoO4 : 3.4641e-13 ; -{3656.} C6H5O2 + C10H15O5O2 = C6a_APoO6 : 1.014e-12 ; -{3657.} C6H5O2 + C10H15O7O2 = C6a_APoO8 : 1.8188e-12 ; -{3658.} C6H5O2 + C10H15O9O2 = C6a_APoO10 : 2.3639e-12 ; -{3659.} C6H5O2 + C10H15O11O2 = C6a_APoO12 : 2.4495e-12 ; -{3660.} C6H5O2 + C10H17O4O2 = C6a_APhO5 : 3.4641e-13 ; -{3661.} C6H5O2 + C10H17O6O2 = C6a_APhO7 : 1.4725e-12 ; -{3662.} C6H5O2 + C10H17O8O2 = C6a_APhO9 : 2.1091e-12 ; -{3663.} C6H5O2 + C10H17O3O2 = C6a_APhO4 : 3.4641e-13 ; -{3664.} C6H5O2 + C10H17O5O2 = C6a_APhO6 : 1.014e-12 ; -{3665.} C6H5O2 + C10H17O7O2 = C6a_APhO8 : 1.8188e-12 ; -{3666.} C6H5O2 + APINAO2 = C6a_AP01 : 3.4641e-13 ; -{3667.} C6H5O2 + APINBO2 = C6a_AP02 : 3.4641e-13 ; -{3668.} C6H5O2 + APINCO2 = C6a_AP03 : 3.4641e-13 ; -{3669.} C6H5O2 + C107O2 = C6a_AP04 : 3.4641e-13 ; -{3670.} C6H5O2 + C109O2 = C6a_AP05 : 3.4641e-13 ; -{3671.} C6H5O2 + C106O2 = C6a_AP06 : 3.4641e-13 ; -{3672.} C6H5O2 + C920CO3 = C6a_AP07 : 3.4641e-13 ; -{3673.} C6H5O2 + C108O2 = C6a_AP08 : 3.4641e-13 ; -{3674.} C6H5O2 + PINALO2 = C6a_AP09 : 3.4641e-13 ; -{3675.} C6H5O2 + C96CO3 = C6a_AP10 : 3.4641e-13 ; -{3676.} C6H5O2 + NAPINAO2 = C6a_AP11N : 3.4641e-13 ; -{3677.} C6H5O2 + NAPINBO2 = C6a_AP12N : 3.4641e-13 ; -{3678.} C6H5O2 + NC102O2 = C6a_AP13N : 1.4725e-12 ; -{3679.} C6H5O2 + NC101O2 = C6a_AP14N : 1.014e-12 ; -{3680.} C6H5O2 + C96O2 = C6a_AP15 : 3.4641e-13 ; -{3681.} C6H5O2 + C89CO3 = C6a_AP16 : 3.4641e-13 ; -{3682.} C6H5O2 + C920O2 = C6a_AP17 : 3.4641e-13 ; -{3683.} C6H5O2 + C97O2 = C6a_AP18 : 3.4641e-13 ; -{3684.} C6H5O2 + C85CO3 = C6a_AP19 : 3.4641e-13 ; -{3685.} C6H5O2 + C811CO3 = C6a_AP20 : 3.4641e-13 ; -{3686.} C6H5O2 + C921O2 = C6a_AP21 : 3.4641e-13 ; -{3687.} C6H5O2 + C98O2 = C6a_AP22 : 3.4641e-13 ; -{3688.} C6H5O2 + C922O2 = C6a_AP23 : 3.4641e-13 ; -{3689.} C6H5O2 + C85O2 = C6a_AP24 : 3.4641e-13 ; -{3690.} C6H5O2 + C89O2 = C6a_AP25 : 3.4641e-13 ; -{3691.} C6H5O2 + C86O2 = C6a_AP26 : 3.4641e-13 ; -{3692.} C6H5O2 + C811O2 = C6a_AP27 : 3.4641e-13 ; -{3693.} C6H5O2 + C810O2 = C6a_AP28 : 3.4641e-13 ; -{3694.} C6H5O2 + C812O2 = C6a_AP29 : 3.4641e-13 ; -{3695.} C6H5O2 + C813O2 = C6a_AP30 : 3.4641e-13 ; -{3696.} C6H5O2 + C721CO3 = C6a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NBZFUO2 -{3697.} NBZFUO2 + C10H15O2O2 = NBZa_APoO3 : 2.776e-12 ; -{3698.} NBZFUO2 + C10H15O4O2 = NBZa_APoO5 : 2.776e-12 ; -{3699.} NBZFUO2 + C10H15O6O2 = NBZa_APoO7 : 1.18e-11 ; -{3700.} NBZFUO2 + C10H15O8O2 = NBZa_APoO9 : 1.6901e-11 ; -{3701.} NBZFUO2 + C10H15O10O2 = NBZa_APoO11 : 1.9629e-11 ; -{3702.} NBZFUO2 + C10H15O12O2 = NBZa_APoO13 : 1.9629e-11 ; -{3703.} NBZFUO2 + C10H15O3O2 = NBZa_APoO4 : 2.776e-12 ; -{3704.} NBZFUO2 + C10H15O5O2 = NBZa_APoO6 : 8.1258e-12 ; -{3705.} NBZFUO2 + C10H15O7O2 = NBZa_APoO8 : 1.4576e-11 ; -{3706.} NBZFUO2 + C10H15O9O2 = NBZa_APoO10 : 1.8944e-11 ; -{3707.} NBZFUO2 + C10H15O11O2 = NBZa_APoO12 : 1.9629e-11 ; -{3708.} NBZFUO2 + C10H17O4O2 = NBZa_APhO5 : 2.776e-12 ; -{3709.} NBZFUO2 + C10H17O6O2 = NBZa_APhO7 : 1.18e-11 ; -{3710.} NBZFUO2 + C10H17O8O2 = NBZa_APhO9 : 1.6901e-11 ; -{3711.} NBZFUO2 + C10H17O3O2 = NBZa_APhO4 : 2.776e-12 ; -{3712.} NBZFUO2 + C10H17O5O2 = NBZa_APhO6 : 8.1258e-12 ; -{3713.} NBZFUO2 + C10H17O7O2 = NBZa_APhO8 : 1.4576e-11 ; -{3714.} NBZFUO2 + APINAO2 = NBZa_AP01 : 2.776e-12 ; -{3715.} NBZFUO2 + APINBO2 = NBZa_AP02 : 2.776e-12 ; -{3716.} NBZFUO2 + APINCO2 = NBZa_AP03 : 2.776e-12 ; -{3717.} NBZFUO2 + C107O2 = NBZa_AP04 : 2.776e-12 ; -{3718.} NBZFUO2 + C109O2 = NBZa_AP05 : 2.776e-12 ; -{3719.} NBZFUO2 + C106O2 = NBZa_AP06 : 2.776e-12 ; -{3720.} NBZFUO2 + C920CO3 = NBZa_AP07 : 2.776e-12 ; -{3721.} NBZFUO2 + C108O2 = NBZa_AP08 : 2.776e-12 ; -{3722.} NBZFUO2 + PINALO2 = NBZa_AP09 : 2.776e-12 ; -{3723.} NBZFUO2 + C96CO3 = NBZa_AP10 : 2.776e-12 ; -{3724.} NBZFUO2 + NAPINAO2 = NBZa_AP11N : 2.776e-12 ; -{3725.} NBZFUO2 + NAPINBO2 = NBZa_AP12N : 2.776e-12 ; -{3726.} NBZFUO2 + NC102O2 = NBZa_AP13N : 1.18e-11 ; -{3727.} NBZFUO2 + NC101O2 = NBZa_AP14N : 8.1258e-12 ; -{3728.} NBZFUO2 + C96O2 = NBZa_AP15 : 2.776e-12 ; -{3729.} NBZFUO2 + C89CO3 = NBZa_AP16 : 2.776e-12 ; -{3730.} NBZFUO2 + C920O2 = NBZa_AP17 : 2.776e-12 ; -{3731.} NBZFUO2 + C97O2 = NBZa_AP18 : 2.776e-12 ; -{3732.} NBZFUO2 + C85CO3 = NBZa_AP19 : 2.776e-12 ; -{3733.} NBZFUO2 + C811CO3 = NBZa_AP20 : 2.776e-12 ; -{3734.} NBZFUO2 + C921O2 = NBZa_AP21 : 2.776e-12 ; -{3735.} NBZFUO2 + C98O2 = NBZa_AP22 : 2.776e-12 ; -{3736.} NBZFUO2 + C922O2 = NBZa_AP23 : 2.776e-12 ; -{3737.} NBZFUO2 + C85O2 = NBZa_AP24 : 2.776e-12 ; -{3738.} NBZFUO2 + C89O2 = NBZa_AP25 : 2.776e-12 ; -{3739.} NBZFUO2 + C86O2 = NBZa_AP26 : 2.776e-12 ; -{3740.} NBZFUO2 + C811O2 = NBZa_AP27 : 2.776e-12 ; -{3741.} NBZFUO2 + C810O2 = NBZa_AP28 : 2.776e-12 ; -{3742.} NBZFUO2 + C812O2 = NBZa_AP29 : 2.776e-12 ; -{3743.} NBZFUO2 + C813O2 = NBZa_AP30 : 2.776e-12 ; -{3744.} NBZFUO2 + C721CO3 = NBZa_AP31 : 2.776e-12 ; -# inter-VOC ROOR formation: BZFUO2 -{3745.} BZFUO2 + C10H15O2O2 = BZFU_APoO3 : 3.4641e-13 ; -{3746.} BZFUO2 + C10H15O4O2 = BZFU_APoO5 : 3.4641e-13 ; -{3747.} BZFUO2 + C10H15O6O2 = BZFU_APoO7 : 1.4725e-12 ; -{3748.} BZFUO2 + C10H15O8O2 = BZFU_APoO9 : 2.1091e-12 ; -{3749.} BZFUO2 + C10H15O10O2 = BZFU_APoO11 : 2.4495e-12 ; -{3750.} BZFUO2 + C10H15O12O2 = BZFU_APoO13 : 2.4495e-12 ; -{3751.} BZFUO2 + C10H15O3O2 = BZFU_APoO4 : 3.4641e-13 ; -{3752.} BZFUO2 + C10H15O5O2 = BZFU_APoO6 : 1.014e-12 ; -{3753.} BZFUO2 + C10H15O7O2 = BZFU_APoO8 : 1.8188e-12 ; -{3754.} BZFUO2 + C10H15O9O2 = BZFU_APoO10 : 2.3639e-12 ; -{3755.} BZFUO2 + C10H15O11O2 = BZFU_APoO12 : 2.4495e-12 ; -{3756.} BZFUO2 + C10H17O4O2 = BZFU_APhO5 : 3.4641e-13 ; -{3757.} BZFUO2 + C10H17O6O2 = BZFU_APhO7 : 1.4725e-12 ; -{3758.} BZFUO2 + C10H17O8O2 = BZFU_APhO9 : 2.1091e-12 ; -{3759.} BZFUO2 + C10H17O3O2 = BZFU_APhO4 : 3.4641e-13 ; -{3760.} BZFUO2 + C10H17O5O2 = BZFU_APhO6 : 1.014e-12 ; -{3761.} BZFUO2 + C10H17O7O2 = BZFU_APhO8 : 1.8188e-12 ; -{3762.} BZFUO2 + APINAO2 = BZFU_AP01 : 3.4641e-13 ; -{3763.} BZFUO2 + APINBO2 = BZFU_AP02 : 3.4641e-13 ; -{3764.} BZFUO2 + APINCO2 = BZFU_AP03 : 3.4641e-13 ; -{3765.} BZFUO2 + C107O2 = BZFU_AP04 : 3.4641e-13 ; -{3766.} BZFUO2 + C109O2 = BZFU_AP05 : 3.4641e-13 ; -{3767.} BZFUO2 + C106O2 = BZFU_AP06 : 3.4641e-13 ; -{3768.} BZFUO2 + C920CO3 = BZFU_AP07 : 3.4641e-13 ; -{3769.} BZFUO2 + C108O2 = BZFU_AP08 : 3.4641e-13 ; -{3770.} BZFUO2 + PINALO2 = BZFU_AP09 : 3.4641e-13 ; -{3771.} BZFUO2 + C96CO3 = BZFU_AP10 : 3.4641e-13 ; -{3772.} BZFUO2 + NAPINAO2 = BZFU_AP11N : 3.4641e-13 ; -{3773.} BZFUO2 + NAPINBO2 = BZFU_AP12N : 3.4641e-13 ; -{3774.} BZFUO2 + NC102O2 = BZFU_AP13N : 1.4725e-12 ; -{3775.} BZFUO2 + NC101O2 = BZFU_AP14N : 1.014e-12 ; -{3776.} BZFUO2 + C96O2 = BZFU_AP15 : 3.4641e-13 ; -{3777.} BZFUO2 + C89CO3 = BZFU_AP16 : 3.4641e-13 ; -{3778.} BZFUO2 + C920O2 = BZFU_AP17 : 3.4641e-13 ; -{3779.} BZFUO2 + C97O2 = BZFU_AP18 : 3.4641e-13 ; -{3780.} BZFUO2 + C85CO3 = BZFU_AP19 : 3.4641e-13 ; -{3781.} BZFUO2 + C811CO3 = BZFU_AP20 : 3.4641e-13 ; -{3782.} BZFUO2 + C921O2 = BZFU_AP21 : 3.4641e-13 ; -{3783.} BZFUO2 + C98O2 = BZFU_AP22 : 3.4641e-13 ; -{3784.} BZFUO2 + C922O2 = BZFU_AP23 : 3.4641e-13 ; -{3785.} BZFUO2 + C85O2 = BZFU_AP24 : 3.4641e-13 ; -{3786.} BZFUO2 + C89O2 = BZFU_AP25 : 3.4641e-13 ; -{3787.} BZFUO2 + C86O2 = BZFU_AP26 : 3.4641e-13 ; -{3788.} BZFUO2 + C811O2 = BZFU_AP27 : 3.4641e-13 ; -{3789.} BZFUO2 + C810O2 = BZFU_AP28 : 3.4641e-13 ; -{3790.} BZFUO2 + C812O2 = BZFU_AP29 : 3.4641e-13 ; -{3791.} BZFUO2 + C813O2 = BZFU_AP30 : 3.4641e-13 ; -{3792.} BZFUO2 + C721CO3 = BZFU_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCOHCO3 -{3793.} HCOCOHCO3 + C10H15O2O2 = C3a_APoO3 : 3.4641e-13 ; -{3794.} HCOCOHCO3 + C10H15O4O2 = C3a_APoO5 : 3.4641e-13 ; -{3795.} HCOCOHCO3 + C10H15O6O2 = C3a_APoO7 : 1.4725e-12 ; -{3796.} HCOCOHCO3 + C10H15O8O2 = C3a_APoO9 : 2.1091e-12 ; -{3797.} HCOCOHCO3 + C10H15O10O2 = C3a_APoO11 : 2.4495e-12 ; -{3798.} HCOCOHCO3 + C10H15O12O2 = C3a_APoO13 : 2.4495e-12 ; -{3799.} HCOCOHCO3 + C10H15O3O2 = C3a_APoO4 : 3.4641e-13 ; -{3800.} HCOCOHCO3 + C10H15O5O2 = C3a_APoO6 : 1.014e-12 ; -{3801.} HCOCOHCO3 + C10H15O7O2 = C3a_APoO8 : 1.8188e-12 ; -{3802.} HCOCOHCO3 + C10H15O9O2 = C3a_APoO10 : 2.3639e-12 ; -{3803.} HCOCOHCO3 + C10H15O11O2 = C3a_APoO12 : 2.4495e-12 ; -{3804.} HCOCOHCO3 + C10H17O4O2 = C3a_APhO5 : 3.4641e-13 ; -{3805.} HCOCOHCO3 + C10H17O6O2 = C3a_APhO7 : 1.4725e-12 ; -{3806.} HCOCOHCO3 + C10H17O8O2 = C3a_APhO9 : 2.1091e-12 ; -{3807.} HCOCOHCO3 + C10H17O3O2 = C3a_APhO4 : 3.4641e-13 ; -{3808.} HCOCOHCO3 + C10H17O5O2 = C3a_APhO6 : 1.014e-12 ; -{3809.} HCOCOHCO3 + C10H17O7O2 = C3a_APhO8 : 1.8188e-12 ; -{3810.} HCOCOHCO3 + APINAO2 = C3a_AP01 : 3.4641e-13 ; -{3811.} HCOCOHCO3 + APINBO2 = C3a_AP02 : 3.4641e-13 ; -{3812.} HCOCOHCO3 + APINCO2 = C3a_AP03 : 3.4641e-13 ; -{3813.} HCOCOHCO3 + C107O2 = C3a_AP04 : 3.4641e-13 ; -{3814.} HCOCOHCO3 + C109O2 = C3a_AP05 : 3.4641e-13 ; -{3815.} HCOCOHCO3 + C106O2 = C3a_AP06 : 3.4641e-13 ; -{3816.} HCOCOHCO3 + C920CO3 = C3a_AP07 : 3.4641e-13 ; -{3817.} HCOCOHCO3 + C108O2 = C3a_AP08 : 3.4641e-13 ; -{3818.} HCOCOHCO3 + PINALO2 = C3a_AP09 : 3.4641e-13 ; -{3819.} HCOCOHCO3 + C96CO3 = C3a_AP10 : 3.4641e-13 ; -{3820.} HCOCOHCO3 + NAPINAO2 = C3a_AP11N : 3.4641e-13 ; -{3821.} HCOCOHCO3 + NAPINBO2 = C3a_AP12N : 3.4641e-13 ; -{3822.} HCOCOHCO3 + NC102O2 = C3a_AP13N : 1.4725e-12 ; -{3823.} HCOCOHCO3 + NC101O2 = C3a_AP14N : 1.014e-12 ; -{3824.} HCOCOHCO3 + C96O2 = C3a_AP15 : 3.4641e-13 ; -{3825.} HCOCOHCO3 + C89CO3 = C3a_AP16 : 3.4641e-13 ; -{3826.} HCOCOHCO3 + C920O2 = C3a_AP17 : 3.4641e-13 ; -{3827.} HCOCOHCO3 + C97O2 = C3a_AP18 : 3.4641e-13 ; -{3828.} HCOCOHCO3 + C85CO3 = C3a_AP19 : 3.4641e-13 ; -{3829.} HCOCOHCO3 + C811CO3 = C3a_AP20 : 3.4641e-13 ; -{3830.} HCOCOHCO3 + C921O2 = C3a_AP21 : 3.4641e-13 ; -{3831.} HCOCOHCO3 + C98O2 = C3a_AP22 : 3.4641e-13 ; -{3832.} HCOCOHCO3 + C922O2 = C3a_AP23 : 3.4641e-13 ; -{3833.} HCOCOHCO3 + C85O2 = C3a_AP24 : 3.4641e-13 ; -{3834.} HCOCOHCO3 + C89O2 = C3a_AP25 : 3.4641e-13 ; -{3835.} HCOCOHCO3 + C86O2 = C3a_AP26 : 3.4641e-13 ; -{3836.} HCOCOHCO3 + C811O2 = C3a_AP27 : 3.4641e-13 ; -{3837.} HCOCOHCO3 + C810O2 = C3a_AP28 : 3.4641e-13 ; -{3838.} HCOCOHCO3 + C812O2 = C3a_AP29 : 3.4641e-13 ; -{3839.} HCOCOHCO3 + C813O2 = C3a_AP30 : 3.4641e-13 ; -{3840.} HCOCOHCO3 + C721CO3 = C3a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: CATEC1O2 -{3841.} CATEC1O2 + C10H15O2O2 = CATE_APoO3 : 3.4641e-13 ; -{3842.} CATEC1O2 + C10H15O4O2 = CATE_APoO5 : 3.4641e-13 ; -{3843.} CATEC1O2 + C10H15O6O2 = CATE_APoO7 : 1.4725e-12 ; -{3844.} CATEC1O2 + C10H15O8O2 = CATE_APoO9 : 2.1091e-12 ; -{3845.} CATEC1O2 + C10H15O10O2 = CATE_APoO11 : 2.4495e-12 ; -{3846.} CATEC1O2 + C10H15O12O2 = CATE_APoO13 : 2.4495e-12 ; -{3847.} CATEC1O2 + C10H15O3O2 = CATE_APoO4 : 3.4641e-13 ; -{3848.} CATEC1O2 + C10H15O5O2 = CATE_APoO6 : 1.014e-12 ; -{3849.} CATEC1O2 + C10H15O7O2 = CATE_APoO8 : 1.8188e-12 ; -{3850.} CATEC1O2 + C10H15O9O2 = CATE_APoO10 : 2.3639e-12 ; -{3851.} CATEC1O2 + C10H15O11O2 = CATE_APoO12 : 2.4495e-12 ; -{3852.} CATEC1O2 + C10H17O4O2 = CATE_APhO5 : 3.4641e-13 ; -{3853.} CATEC1O2 + C10H17O6O2 = CATE_APhO7 : 1.4725e-12 ; -{3854.} CATEC1O2 + C10H17O8O2 = CATE_APhO9 : 2.1091e-12 ; -{3855.} CATEC1O2 + C10H17O3O2 = CATE_APhO4 : 3.4641e-13 ; -{3856.} CATEC1O2 + C10H17O5O2 = CATE_APhO6 : 1.014e-12 ; -{3857.} CATEC1O2 + C10H17O7O2 = CATE_APhO8 : 1.8188e-12 ; -{3858.} CATEC1O2 + APINAO2 = CATE_AP01 : 3.4641e-13 ; -{3859.} CATEC1O2 + APINBO2 = CATE_AP02 : 3.4641e-13 ; -{3860.} CATEC1O2 + APINCO2 = CATE_AP03 : 3.4641e-13 ; -{3861.} CATEC1O2 + C107O2 = CATE_AP04 : 3.4641e-13 ; -{3862.} CATEC1O2 + C109O2 = CATE_AP05 : 3.4641e-13 ; -{3863.} CATEC1O2 + C106O2 = CATE_AP06 : 3.4641e-13 ; -{3864.} CATEC1O2 + C920CO3 = CATE_AP07 : 3.4641e-13 ; -{3865.} CATEC1O2 + C108O2 = CATE_AP08 : 3.4641e-13 ; -{3866.} CATEC1O2 + PINALO2 = CATE_AP09 : 3.4641e-13 ; -{3867.} CATEC1O2 + C96CO3 = CATE_AP10 : 3.4641e-13 ; -{3868.} CATEC1O2 + NAPINAO2 = CATE_AP11N : 3.4641e-13 ; -{3869.} CATEC1O2 + NAPINBO2 = CATE_AP12N : 3.4641e-13 ; -{3870.} CATEC1O2 + NC102O2 = CATE_AP13N : 1.4725e-12 ; -{3871.} CATEC1O2 + NC101O2 = CATE_AP14N : 1.014e-12 ; -{3872.} CATEC1O2 + C96O2 = CATE_AP15 : 3.4641e-13 ; -{3873.} CATEC1O2 + C89CO3 = CATE_AP16 : 3.4641e-13 ; -{3874.} CATEC1O2 + C920O2 = CATE_AP17 : 3.4641e-13 ; -{3875.} CATEC1O2 + C97O2 = CATE_AP18 : 3.4641e-13 ; -{3876.} CATEC1O2 + C85CO3 = CATE_AP19 : 3.4641e-13 ; -{3877.} CATEC1O2 + C811CO3 = CATE_AP20 : 3.4641e-13 ; -{3878.} CATEC1O2 + C921O2 = CATE_AP21 : 3.4641e-13 ; -{3879.} CATEC1O2 + C98O2 = CATE_AP22 : 3.4641e-13 ; -{3880.} CATEC1O2 + C922O2 = CATE_AP23 : 3.4641e-13 ; -{3881.} CATEC1O2 + C85O2 = CATE_AP24 : 3.4641e-13 ; -{3882.} CATEC1O2 + C89O2 = CATE_AP25 : 3.4641e-13 ; -{3883.} CATEC1O2 + C86O2 = CATE_AP26 : 3.4641e-13 ; -{3884.} CATEC1O2 + C811O2 = CATE_AP27 : 3.4641e-13 ; -{3885.} CATEC1O2 + C810O2 = CATE_AP28 : 3.4641e-13 ; -{3886.} CATEC1O2 + C812O2 = CATE_AP29 : 3.4641e-13 ; -{3887.} CATEC1O2 + C813O2 = CATE_AP30 : 3.4641e-13 ; -{3888.} CATEC1O2 + C721CO3 = CATE_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCO3 -{3889.} HCOCO3 + C10H15O2O2 = C2a_APoO3 : 3.4641e-13 ; -{3890.} HCOCO3 + C10H15O4O2 = C2a_APoO5 : 3.4641e-13 ; -{3891.} HCOCO3 + C10H15O6O2 = C2a_APoO7 : 1.4725e-12 ; -{3892.} HCOCO3 + C10H15O8O2 = C2a_APoO9 : 2.1091e-12 ; -{3893.} HCOCO3 + C10H15O10O2 = C2a_APoO11 : 2.4495e-12 ; -{3894.} HCOCO3 + C10H15O12O2 = C2a_APoO13 : 2.4495e-12 ; -{3895.} HCOCO3 + C10H15O3O2 = C2a_APoO4 : 3.4641e-13 ; -{3896.} HCOCO3 + C10H15O5O2 = C2a_APoO6 : 1.014e-12 ; -{3897.} HCOCO3 + C10H15O7O2 = C2a_APoO8 : 1.8188e-12 ; -{3898.} HCOCO3 + C10H15O9O2 = C2a_APoO10 : 2.3639e-12 ; -{3899.} HCOCO3 + C10H15O11O2 = C2a_APoO12 : 2.4495e-12 ; -{3900.} HCOCO3 + C10H17O4O2 = C2a_APhO5 : 3.4641e-13 ; -{3901.} HCOCO3 + C10H17O6O2 = C2a_APhO7 : 1.4725e-12 ; -{3902.} HCOCO3 + C10H17O8O2 = C2a_APhO9 : 2.1091e-12 ; -{3903.} HCOCO3 + C10H17O3O2 = C2a_APhO4 : 3.4641e-13 ; -{3904.} HCOCO3 + C10H17O5O2 = C2a_APhO6 : 1.014e-12 ; -{3905.} HCOCO3 + C10H17O7O2 = C2a_APhO8 : 1.8188e-12 ; -{3906.} HCOCO3 + APINAO2 = C2a_AP01 : 3.4641e-13 ; -{3907.} HCOCO3 + APINBO2 = C2a_AP02 : 3.4641e-13 ; -{3908.} HCOCO3 + APINCO2 = C2a_AP03 : 3.4641e-13 ; -{3909.} HCOCO3 + C107O2 = C2a_AP04 : 3.4641e-13 ; -{3910.} HCOCO3 + C109O2 = C2a_AP05 : 3.4641e-13 ; -{3911.} HCOCO3 + C106O2 = C2a_AP06 : 3.4641e-13 ; -{3912.} HCOCO3 + C920CO3 = C2a_AP07 : 3.4641e-13 ; -{3913.} HCOCO3 + C108O2 = C2a_AP08 : 3.4641e-13 ; -{3914.} HCOCO3 + PINALO2 = C2a_AP09 : 3.4641e-13 ; -{3915.} HCOCO3 + C96CO3 = C2a_AP10 : 3.4641e-13 ; -{3916.} HCOCO3 + NAPINAO2 = C2a_AP11N : 3.4641e-13 ; -{3917.} HCOCO3 + NAPINBO2 = C2a_AP12N : 3.4641e-13 ; -{3918.} HCOCO3 + NC102O2 = C2a_AP13N : 1.4725e-12 ; -{3919.} HCOCO3 + NC101O2 = C2a_AP14N : 1.014e-12 ; -{3920.} HCOCO3 + C96O2 = C2a_AP15 : 3.4641e-13 ; -{3921.} HCOCO3 + C89CO3 = C2a_AP16 : 3.4641e-13 ; -{3922.} HCOCO3 + C920O2 = C2a_AP17 : 3.4641e-13 ; -{3923.} HCOCO3 + C97O2 = C2a_AP18 : 3.4641e-13 ; -{3924.} HCOCO3 + C85CO3 = C2a_AP19 : 3.4641e-13 ; -{3925.} HCOCO3 + C811CO3 = C2a_AP20 : 3.4641e-13 ; -{3926.} HCOCO3 + C921O2 = C2a_AP21 : 3.4641e-13 ; -{3927.} HCOCO3 + C98O2 = C2a_AP22 : 3.4641e-13 ; -{3928.} HCOCO3 + C922O2 = C2a_AP23 : 3.4641e-13 ; -{3929.} HCOCO3 + C85O2 = C2a_AP24 : 3.4641e-13 ; -{3930.} HCOCO3 + C89O2 = C2a_AP25 : 3.4641e-13 ; -{3931.} HCOCO3 + C86O2 = C2a_AP26 : 3.4641e-13 ; -{3932.} HCOCO3 + C811O2 = C2a_AP27 : 3.4641e-13 ; -{3933.} HCOCO3 + C810O2 = C2a_AP28 : 3.4641e-13 ; -{3934.} HCOCO3 + C812O2 = C2a_AP29 : 3.4641e-13 ; -{3935.} HCOCO3 + C813O2 = C2a_AP30 : 3.4641e-13 ; -{3936.} HCOCO3 + C721CO3 = C2a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCH2O2 -{3937.} HCOCH2O2 + C10H15O2O2 = C2b_APoO3 : 3.4641e-13 ; -{3938.} HCOCH2O2 + C10H15O4O2 = C2b_APoO5 : 3.4641e-13 ; -{3939.} HCOCH2O2 + C10H15O6O2 = C2b_APoO7 : 1.4725e-12 ; -{3940.} HCOCH2O2 + C10H15O8O2 = C2b_APoO9 : 2.1091e-12 ; -{3941.} HCOCH2O2 + C10H15O10O2 = C2b_APoO11 : 2.4495e-12 ; -{3942.} HCOCH2O2 + C10H15O12O2 = C2b_APoO13 : 2.4495e-12 ; -{3943.} HCOCH2O2 + C10H15O3O2 = C2b_APoO4 : 3.4641e-13 ; -{3944.} HCOCH2O2 + C10H15O5O2 = C2b_APoO6 : 1.014e-12 ; -{3945.} HCOCH2O2 + C10H15O7O2 = C2b_APoO8 : 1.8188e-12 ; -{3946.} HCOCH2O2 + C10H15O9O2 = C2b_APoO10 : 2.3639e-12 ; -{3947.} HCOCH2O2 + C10H15O11O2 = C2b_APoO12 : 2.4495e-12 ; -{3948.} HCOCH2O2 + C10H17O4O2 = C2b_APhO5 : 3.4641e-13 ; -{3949.} HCOCH2O2 + C10H17O6O2 = C2b_APhO7 : 1.4725e-12 ; -{3950.} HCOCH2O2 + C10H17O8O2 = C2b_APhO9 : 2.1091e-12 ; -{3951.} HCOCH2O2 + C10H17O3O2 = C2b_APhO4 : 3.4641e-13 ; -{3952.} HCOCH2O2 + C10H17O5O2 = C2b_APhO6 : 1.014e-12 ; -{3953.} HCOCH2O2 + C10H17O7O2 = C2b_APhO8 : 1.8188e-12 ; -{3954.} HCOCH2O2 + APINAO2 = C2b_AP01 : 3.4641e-13 ; -{3955.} HCOCH2O2 + APINBO2 = C2b_AP02 : 3.4641e-13 ; -{3956.} HCOCH2O2 + APINCO2 = C2b_AP03 : 3.4641e-13 ; -{3957.} HCOCH2O2 + C107O2 = C2b_AP04 : 3.4641e-13 ; -{3958.} HCOCH2O2 + C109O2 = C2b_AP05 : 3.4641e-13 ; -{3959.} HCOCH2O2 + C106O2 = C2b_AP06 : 3.4641e-13 ; -{3960.} HCOCH2O2 + C920CO3 = C2b_AP07 : 3.4641e-13 ; -{3961.} HCOCH2O2 + C108O2 = C2b_AP08 : 3.4641e-13 ; -{3962.} HCOCH2O2 + PINALO2 = C2b_AP09 : 3.4641e-13 ; -{3963.} HCOCH2O2 + C96CO3 = C2b_AP10 : 3.4641e-13 ; -{3964.} HCOCH2O2 + NAPINAO2 = C2b_AP11N : 3.4641e-13 ; -{3965.} HCOCH2O2 + NAPINBO2 = C2b_AP12N : 3.4641e-13 ; -{3966.} HCOCH2O2 + NC102O2 = C2b_AP13N : 1.4725e-12 ; -{3967.} HCOCH2O2 + NC101O2 = C2b_AP14N : 1.014e-12 ; -{3968.} HCOCH2O2 + C96O2 = C2b_AP15 : 3.4641e-13 ; -{3969.} HCOCH2O2 + C89CO3 = C2b_AP16 : 3.4641e-13 ; -{3970.} HCOCH2O2 + C920O2 = C2b_AP17 : 3.4641e-13 ; -{3971.} HCOCH2O2 + C97O2 = C2b_AP18 : 3.4641e-13 ; -{3972.} HCOCH2O2 + C85CO3 = C2b_AP19 : 3.4641e-13 ; -{3973.} HCOCH2O2 + C811CO3 = C2b_AP20 : 3.4641e-13 ; -{3974.} HCOCH2O2 + C921O2 = C2b_AP21 : 3.4641e-13 ; -{3975.} HCOCH2O2 + C98O2 = C2b_AP22 : 3.4641e-13 ; -{3976.} HCOCH2O2 + C922O2 = C2b_AP23 : 3.4641e-13 ; -{3977.} HCOCH2O2 + C85O2 = C2b_AP24 : 3.4641e-13 ; -{3978.} HCOCH2O2 + C89O2 = C2b_AP25 : 3.4641e-13 ; -{3979.} HCOCH2O2 + C86O2 = C2b_AP26 : 3.4641e-13 ; -{3980.} HCOCH2O2 + C811O2 = C2b_AP27 : 3.4641e-13 ; -{3981.} HCOCH2O2 + C810O2 = C2b_AP28 : 3.4641e-13 ; -{3982.} HCOCH2O2 + C812O2 = C2b_AP29 : 3.4641e-13 ; -{3983.} HCOCH2O2 + C813O2 = C2b_AP30 : 3.4641e-13 ; -{3984.} HCOCH2O2 + C721CO3 = C2b_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NPHEN1O2 -{3985.} NPHEN1O2 + C10H15O2O2 = NPHb_APoO3 : 3.4641e-13 ; -{3986.} NPHEN1O2 + C10H15O4O2 = NPHb_APoO5 : 3.4641e-13 ; -{3987.} NPHEN1O2 + C10H15O6O2 = NPHb_APoO7 : 1.4725e-12 ; -{3988.} NPHEN1O2 + C10H15O8O2 = NPHb_APoO9 : 2.1091e-12 ; -{3989.} NPHEN1O2 + C10H15O10O2 = NPHb_APoO11 : 2.4495e-12 ; -{3990.} NPHEN1O2 + C10H15O12O2 = NPHb_APoO13 : 2.4495e-12 ; -{3991.} NPHEN1O2 + C10H15O3O2 = NPHb_APoO4 : 3.4641e-13 ; -{3992.} NPHEN1O2 + C10H15O5O2 = NPHb_APoO6 : 1.014e-12 ; -{3993.} NPHEN1O2 + C10H15O7O2 = NPHb_APoO8 : 1.8188e-12 ; -{3994.} NPHEN1O2 + C10H15O9O2 = NPHb_APoO10 : 2.3639e-12 ; -{3995.} NPHEN1O2 + C10H15O11O2 = NPHb_APoO12 : 2.4495e-12 ; -{3996.} NPHEN1O2 + C10H17O4O2 = NPHb_APhO5 : 3.4641e-13 ; -{3997.} NPHEN1O2 + C10H17O6O2 = NPHb_APhO7 : 1.4725e-12 ; -{3998.} NPHEN1O2 + C10H17O8O2 = NPHb_APhO9 : 2.1091e-12 ; -{3999.} NPHEN1O2 + C10H17O3O2 = NPHb_APhO4 : 3.4641e-13 ; -{4000.} NPHEN1O2 + C10H17O5O2 = NPHb_APhO6 : 1.014e-12 ; -{4001.} NPHEN1O2 + C10H17O7O2 = NPHb_APhO8 : 1.8188e-12 ; -{4002.} NPHEN1O2 + APINAO2 = NPHb_AP01 : 3.4641e-13 ; -{4003.} NPHEN1O2 + APINBO2 = NPHb_AP02 : 3.4641e-13 ; -{4004.} NPHEN1O2 + APINCO2 = NPHb_AP03 : 3.4641e-13 ; -{4005.} NPHEN1O2 + C107O2 = NPHb_AP04 : 3.4641e-13 ; -{4006.} NPHEN1O2 + C109O2 = NPHb_AP05 : 3.4641e-13 ; -{4007.} NPHEN1O2 + C106O2 = NPHb_AP06 : 3.4641e-13 ; -{4008.} NPHEN1O2 + C920CO3 = NPHb_AP07 : 3.4641e-13 ; -{4009.} NPHEN1O2 + C108O2 = NPHb_AP08 : 3.4641e-13 ; -{4010.} NPHEN1O2 + PINALO2 = NPHb_AP09 : 3.4641e-13 ; -{4011.} NPHEN1O2 + C96CO3 = NPHb_AP10 : 3.4641e-13 ; -{4012.} NPHEN1O2 + NAPINAO2 = NPHb_AP11N : 3.4641e-13 ; -{4013.} NPHEN1O2 + NAPINBO2 = NPHb_AP12N : 3.4641e-13 ; -{4014.} NPHEN1O2 + NC102O2 = NPHb_AP13N : 1.4725e-12 ; -{4015.} NPHEN1O2 + NC101O2 = NPHb_AP14N : 1.014e-12 ; -{4016.} NPHEN1O2 + C96O2 = NPHb_AP15 : 3.4641e-13 ; -{4017.} NPHEN1O2 + C89CO3 = NPHb_AP16 : 3.4641e-13 ; -{4018.} NPHEN1O2 + C920O2 = NPHb_AP17 : 3.4641e-13 ; -{4019.} NPHEN1O2 + C97O2 = NPHb_AP18 : 3.4641e-13 ; -{4020.} NPHEN1O2 + C85CO3 = NPHb_AP19 : 3.4641e-13 ; -{4021.} NPHEN1O2 + C811CO3 = NPHb_AP20 : 3.4641e-13 ; -{4022.} NPHEN1O2 + C921O2 = NPHb_AP21 : 3.4641e-13 ; -{4023.} NPHEN1O2 + C98O2 = NPHb_AP22 : 3.4641e-13 ; -{4024.} NPHEN1O2 + C922O2 = NPHb_AP23 : 3.4641e-13 ; -{4025.} NPHEN1O2 + C85O2 = NPHb_AP24 : 3.4641e-13 ; -{4026.} NPHEN1O2 + C89O2 = NPHb_AP25 : 3.4641e-13 ; -{4027.} NPHEN1O2 + C86O2 = NPHb_AP26 : 3.4641e-13 ; -{4028.} NPHEN1O2 + C811O2 = NPHb_AP27 : 3.4641e-13 ; -{4029.} NPHEN1O2 + C810O2 = NPHb_AP28 : 3.4641e-13 ; -{4030.} NPHEN1O2 + C812O2 = NPHb_AP29 : 3.4641e-13 ; -{4031.} NPHEN1O2 + C813O2 = NPHb_AP30 : 3.4641e-13 ; -{4032.} NPHEN1O2 + C721CO3 = NPHb_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NNCATECO2 -{4033.} NNCATECO2 + C10H15O2O2 = NNC_APoO3 : 6.3246e-12 ; -{4034.} NNCATECO2 + C10H15O4O2 = NNC_APoO5 : 6.3246e-12 ; -{4035.} NNCATECO2 + C10H15O6O2 = NNC_APoO7 : 2.6884e-11 ; -{4036.} NNCATECO2 + C10H15O8O2 = NNC_APoO9 : 3.8506e-11 ; -{4037.} NNCATECO2 + C10H15O10O2 = NNC_APoO11 : 4.4721e-11 ; -{4038.} NNCATECO2 + C10H15O12O2 = NNC_APoO13 : 4.4721e-11 ; -{4039.} NNCATECO2 + C10H15O3O2 = NNC_APoO4 : 6.3246e-12 ; -{4040.} NNCATECO2 + C10H15O5O2 = NNC_APoO6 : 1.8513e-11 ; -{4041.} NNCATECO2 + C10H15O7O2 = NNC_APoO8 : 3.3207e-11 ; -{4042.} NNCATECO2 + C10H15O9O2 = NNC_APoO10 : 4.3159e-11 ; -{4043.} NNCATECO2 + C10H15O11O2 = NNC_APoO12 : 4.4721e-11 ; -{4044.} NNCATECO2 + C10H17O4O2 = NNC_APhO5 : 6.3246e-12 ; -{4045.} NNCATECO2 + C10H17O6O2 = NNC_APhO7 : 2.6884e-11 ; -{4046.} NNCATECO2 + C10H17O8O2 = NNC_APhO9 : 3.8506e-11 ; -{4047.} NNCATECO2 + C10H17O3O2 = NNC_APhO4 : 6.3246e-12 ; -{4048.} NNCATECO2 + C10H17O5O2 = NNC_APhO6 : 1.8513e-11 ; -{4049.} NNCATECO2 + C10H17O7O2 = NNC_APhO8 : 3.3207e-11 ; -{4050.} NNCATECO2 + APINAO2 = NNC_AP01 : 6.3246e-12 ; -{4051.} NNCATECO2 + APINBO2 = NNC_AP02 : 6.3246e-12 ; -{4052.} NNCATECO2 + APINCO2 = NNC_AP03 : 6.3246e-12 ; -{4053.} NNCATECO2 + C107O2 = NNC_AP04 : 6.3246e-12 ; -{4054.} NNCATECO2 + C109O2 = NNC_AP05 : 6.3246e-12 ; -{4055.} NNCATECO2 + C106O2 = NNC_AP06 : 6.3246e-12 ; -{4056.} NNCATECO2 + C920CO3 = NNC_AP07 : 6.3246e-12 ; -{4057.} NNCATECO2 + C108O2 = NNC_AP08 : 6.3246e-12 ; -{4058.} NNCATECO2 + PINALO2 = NNC_AP09 : 6.3246e-12 ; -{4059.} NNCATECO2 + C96CO3 = NNC_AP10 : 6.3246e-12 ; -{4060.} NNCATECO2 + NAPINAO2 = NNC_AP11N : 6.3246e-12 ; -{4061.} NNCATECO2 + NAPINBO2 = NNC_AP12N : 6.3246e-12 ; -{4062.} NNCATECO2 + NC102O2 = NNC_AP13N : 2.6884e-11 ; -{4063.} NNCATECO2 + NC101O2 = NNC_AP14N : 1.8513e-11 ; -{4064.} NNCATECO2 + C96O2 = NNC_AP15 : 6.3246e-12 ; -{4065.} NNCATECO2 + C89CO3 = NNC_AP16 : 6.3246e-12 ; -{4066.} NNCATECO2 + C920O2 = NNC_AP17 : 6.3246e-12 ; -{4067.} NNCATECO2 + C97O2 = NNC_AP18 : 6.3246e-12 ; -{4068.} NNCATECO2 + C85CO3 = NNC_AP19 : 6.3246e-12 ; -{4069.} NNCATECO2 + C811CO3 = NNC_AP20 : 6.3246e-12 ; -{4070.} NNCATECO2 + C921O2 = NNC_AP21 : 6.3246e-12 ; -{4071.} NNCATECO2 + C98O2 = NNC_AP22 : 6.3246e-12 ; -{4072.} NNCATECO2 + C922O2 = NNC_AP23 : 6.3246e-12 ; -{4073.} NNCATECO2 + C85O2 = NNC_AP24 : 6.3246e-12 ; -{4074.} NNCATECO2 + C89O2 = NNC_AP25 : 6.3246e-12 ; -{4075.} NNCATECO2 + C86O2 = NNC_AP26 : 6.3246e-12 ; -{4076.} NNCATECO2 + C811O2 = NNC_AP27 : 6.3246e-12 ; -{4077.} NNCATECO2 + C810O2 = NNC_AP28 : 6.3246e-12 ; -{4078.} NNCATECO2 + C812O2 = NNC_AP29 : 6.3246e-12 ; -{4079.} NNCATECO2 + C813O2 = NNC_AP30 : 6.3246e-12 ; -{4080.} NNCATECO2 + C721CO3 = NNC_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: NCATECO2 -{4081.} NCATECO2 + C10H15O2O2 = NCAT_APoO3 : 6.3246e-12 ; -{4082.} NCATECO2 + C10H15O4O2 = NCAT_APoO5 : 6.3246e-12 ; -{4083.} NCATECO2 + C10H15O6O2 = NCAT_APoO7 : 2.6884e-11 ; -{4084.} NCATECO2 + C10H15O8O2 = NCAT_APoO9 : 3.8506e-11 ; -{4085.} NCATECO2 + C10H15O10O2 = NCAT_APoO11 : 4.4721e-11 ; -{4086.} NCATECO2 + C10H15O12O2 = NCAT_APoO13 : 4.4721e-11 ; -{4087.} NCATECO2 + C10H15O3O2 = NCAT_APoO4 : 6.3246e-12 ; -{4088.} NCATECO2 + C10H15O5O2 = NCAT_APoO6 : 1.8513e-11 ; -{4089.} NCATECO2 + C10H15O7O2 = NCAT_APoO8 : 3.3207e-11 ; -{4090.} NCATECO2 + C10H15O9O2 = NCAT_APoO10 : 4.3159e-11 ; -{4091.} NCATECO2 + C10H15O11O2 = NCAT_APoO12 : 4.4721e-11 ; -{4092.} NCATECO2 + C10H17O4O2 = NCAT_APhO5 : 6.3246e-12 ; -{4093.} NCATECO2 + C10H17O6O2 = NCAT_APhO7 : 2.6884e-11 ; -{4094.} NCATECO2 + C10H17O8O2 = NCAT_APhO9 : 3.8506e-11 ; -{4095.} NCATECO2 + C10H17O3O2 = NCAT_APhO4 : 6.3246e-12 ; -{4096.} NCATECO2 + C10H17O5O2 = NCAT_APhO6 : 1.8513e-11 ; -{4097.} NCATECO2 + C10H17O7O2 = NCAT_APhO8 : 3.3207e-11 ; -{4098.} NCATECO2 + APINAO2 = NCAT_AP01 : 6.3246e-12 ; -{4099.} NCATECO2 + APINBO2 = NCAT_AP02 : 6.3246e-12 ; -{4100.} NCATECO2 + APINCO2 = NCAT_AP03 : 6.3246e-12 ; -{4101.} NCATECO2 + C107O2 = NCAT_AP04 : 6.3246e-12 ; -{4102.} NCATECO2 + C109O2 = NCAT_AP05 : 6.3246e-12 ; -{4103.} NCATECO2 + C106O2 = NCAT_AP06 : 6.3246e-12 ; -{4104.} NCATECO2 + C920CO3 = NCAT_AP07 : 6.3246e-12 ; -{4105.} NCATECO2 + C108O2 = NCAT_AP08 : 6.3246e-12 ; -{4106.} NCATECO2 + PINALO2 = NCAT_AP09 : 6.3246e-12 ; -{4107.} NCATECO2 + C96CO3 = NCAT_AP10 : 6.3246e-12 ; -{4108.} NCATECO2 + NAPINAO2 = NCAT_AP11N : 6.3246e-12 ; -{4109.} NCATECO2 + NAPINBO2 = NCAT_AP12N : 6.3246e-12 ; -{4110.} NCATECO2 + NC102O2 = NCAT_AP13N : 2.6884e-11 ; -{4111.} NCATECO2 + NC101O2 = NCAT_AP14N : 1.8513e-11 ; -{4112.} NCATECO2 + C96O2 = NCAT_AP15 : 6.3246e-12 ; -{4113.} NCATECO2 + C89CO3 = NCAT_AP16 : 6.3246e-12 ; -{4114.} NCATECO2 + C920O2 = NCAT_AP17 : 6.3246e-12 ; -{4115.} NCATECO2 + C97O2 = NCAT_AP18 : 6.3246e-12 ; -{4116.} NCATECO2 + C85CO3 = NCAT_AP19 : 6.3246e-12 ; -{4117.} NCATECO2 + C811CO3 = NCAT_AP20 : 6.3246e-12 ; -{4118.} NCATECO2 + C921O2 = NCAT_AP21 : 6.3246e-12 ; -{4119.} NCATECO2 + C98O2 = NCAT_AP22 : 6.3246e-12 ; -{4120.} NCATECO2 + C922O2 = NCAT_AP23 : 6.3246e-12 ; -{4121.} NCATECO2 + C85O2 = NCAT_AP24 : 6.3246e-12 ; -{4122.} NCATECO2 + C89O2 = NCAT_AP25 : 6.3246e-12 ; -{4123.} NCATECO2 + C86O2 = NCAT_AP26 : 6.3246e-12 ; -{4124.} NCATECO2 + C811O2 = NCAT_AP27 : 6.3246e-12 ; -{4125.} NCATECO2 + C810O2 = NCAT_AP28 : 6.3246e-12 ; -{4126.} NCATECO2 + C812O2 = NCAT_AP29 : 6.3246e-12 ; -{4127.} NCATECO2 + C813O2 = NCAT_AP30 : 6.3246e-12 ; -{4128.} NCATECO2 + C721CO3 = NCAT_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: NBZQO2 -{4129.} NBZQO2 + C10H15O2O2 = NBZb_APoO3 : 4.9252e-12 ; -{4130.} NBZQO2 + C10H15O4O2 = NBZb_APoO5 : 4.9252e-12 ; -{4131.} NBZQO2 + C10H15O6O2 = NBZb_APoO7 : 2.0936e-11 ; -{4132.} NBZQO2 + C10H15O8O2 = NBZb_APoO9 : 2.9987e-11 ; -{4133.} NBZQO2 + C10H15O10O2 = NBZb_APoO11 : 3.4827e-11 ; -{4134.} NBZQO2 + C10H15O12O2 = NBZb_APoO13 : 3.4827e-11 ; -{4135.} NBZQO2 + C10H15O3O2 = NBZb_APoO4 : 4.9252e-12 ; -{4136.} NBZQO2 + C10H15O5O2 = NBZb_APoO6 : 1.4417e-11 ; -{4137.} NBZQO2 + C10H15O7O2 = NBZb_APoO8 : 2.586e-11 ; -{4138.} NBZQO2 + C10H15O9O2 = NBZb_APoO10 : 3.361e-11 ; -{4139.} NBZQO2 + C10H15O11O2 = NBZb_APoO12 : 3.4827e-11 ; -{4140.} NBZQO2 + C10H17O4O2 = NBZb_APhO5 : 4.9252e-12 ; -{4141.} NBZQO2 + C10H17O6O2 = NBZb_APhO7 : 2.0936e-11 ; -{4142.} NBZQO2 + C10H17O8O2 = NBZb_APhO9 : 2.9987e-11 ; -{4143.} NBZQO2 + C10H17O3O2 = NBZb_APhO4 : 4.9252e-12 ; -{4144.} NBZQO2 + C10H17O5O2 = NBZb_APhO6 : 1.4417e-11 ; -{4145.} NBZQO2 + C10H17O7O2 = NBZb_APhO8 : 2.586e-11 ; -{4146.} NBZQO2 + APINAO2 = NBZb_AP01 : 4.9252e-12 ; -{4147.} NBZQO2 + APINBO2 = NBZb_AP02 : 4.9252e-12 ; -{4148.} NBZQO2 + APINCO2 = NBZb_AP03 : 4.9252e-12 ; -{4149.} NBZQO2 + C107O2 = NBZb_AP04 : 4.9252e-12 ; -{4150.} NBZQO2 + C109O2 = NBZb_AP05 : 4.9252e-12 ; -{4151.} NBZQO2 + C106O2 = NBZb_AP06 : 4.9252e-12 ; -{4152.} NBZQO2 + C920CO3 = NBZb_AP07 : 4.9252e-12 ; -{4153.} NBZQO2 + C108O2 = NBZb_AP08 : 4.9252e-12 ; -{4154.} NBZQO2 + PINALO2 = NBZb_AP09 : 4.9252e-12 ; -{4155.} NBZQO2 + C96CO3 = NBZb_AP10 : 4.9252e-12 ; -{4156.} NBZQO2 + NAPINAO2 = NBZb_AP11N : 4.9252e-12 ; -{4157.} NBZQO2 + NAPINBO2 = NBZb_AP12N : 4.9252e-12 ; -{4158.} NBZQO2 + NC102O2 = NBZb_AP13N : 2.0936e-11 ; -{4159.} NBZQO2 + NC101O2 = NBZb_AP14N : 1.4417e-11 ; -{4160.} NBZQO2 + C96O2 = NBZb_AP15 : 4.9252e-12 ; -{4161.} NBZQO2 + C89CO3 = NBZb_AP16 : 4.9252e-12 ; -{4162.} NBZQO2 + C920O2 = NBZb_AP17 : 4.9252e-12 ; -{4163.} NBZQO2 + C97O2 = NBZb_AP18 : 4.9252e-12 ; -{4164.} NBZQO2 + C85CO3 = NBZb_AP19 : 4.9252e-12 ; -{4165.} NBZQO2 + C811CO3 = NBZb_AP20 : 4.9252e-12 ; -{4166.} NBZQO2 + C921O2 = NBZb_AP21 : 4.9252e-12 ; -{4167.} NBZQO2 + C98O2 = NBZb_AP22 : 4.9252e-12 ; -{4168.} NBZQO2 + C922O2 = NBZb_AP23 : 4.9252e-12 ; -{4169.} NBZQO2 + C85O2 = NBZb_AP24 : 4.9252e-12 ; -{4170.} NBZQO2 + C89O2 = NBZb_AP25 : 4.9252e-12 ; -{4171.} NBZQO2 + C86O2 = NBZb_AP26 : 4.9252e-12 ; -{4172.} NBZQO2 + C811O2 = NBZb_AP27 : 4.9252e-12 ; -{4173.} NBZQO2 + C810O2 = NBZb_AP28 : 4.9252e-12 ; -{4174.} NBZQO2 + C812O2 = NBZb_AP29 : 4.9252e-12 ; -{4175.} NBZQO2 + C813O2 = NBZb_AP30 : 4.9252e-12 ; -{4176.} NBZQO2 + C721CO3 = NBZb_AP31 : 4.9252e-12 ; -# inter-VOC ROOR formation: PBZQO2 -{4177.} PBZQO2 + C10H15O2O2 = PBZ_APoO3 : 3.4641e-13 ; -{4178.} PBZQO2 + C10H15O4O2 = PBZ_APoO5 : 3.4641e-13 ; -{4179.} PBZQO2 + C10H15O6O2 = PBZ_APoO7 : 1.4725e-12 ; -{4180.} PBZQO2 + C10H15O8O2 = PBZ_APoO9 : 2.1091e-12 ; -{4181.} PBZQO2 + C10H15O10O2 = PBZ_APoO11 : 2.4495e-12 ; -{4182.} PBZQO2 + C10H15O12O2 = PBZ_APoO13 : 2.4495e-12 ; -{4183.} PBZQO2 + C10H15O3O2 = PBZ_APoO4 : 3.4641e-13 ; -{4184.} PBZQO2 + C10H15O5O2 = PBZ_APoO6 : 1.014e-12 ; -{4185.} PBZQO2 + C10H15O7O2 = PBZ_APoO8 : 1.8188e-12 ; -{4186.} PBZQO2 + C10H15O9O2 = PBZ_APoO10 : 2.3639e-12 ; -{4187.} PBZQO2 + C10H15O11O2 = PBZ_APoO12 : 2.4495e-12 ; -{4188.} PBZQO2 + C10H17O4O2 = PBZ_APhO5 : 3.4641e-13 ; -{4189.} PBZQO2 + C10H17O6O2 = PBZ_APhO7 : 1.4725e-12 ; -{4190.} PBZQO2 + C10H17O8O2 = PBZ_APhO9 : 2.1091e-12 ; -{4191.} PBZQO2 + C10H17O3O2 = PBZ_APhO4 : 3.4641e-13 ; -{4192.} PBZQO2 + C10H17O5O2 = PBZ_APhO6 : 1.014e-12 ; -{4193.} PBZQO2 + C10H17O7O2 = PBZ_APhO8 : 1.8188e-12 ; -{4194.} PBZQO2 + APINAO2 = PBZ_AP01 : 3.4641e-13 ; -{4195.} PBZQO2 + APINBO2 = PBZ_AP02 : 3.4641e-13 ; -{4196.} PBZQO2 + APINCO2 = PBZ_AP03 : 3.4641e-13 ; -{4197.} PBZQO2 + C107O2 = PBZ_AP04 : 3.4641e-13 ; -{4198.} PBZQO2 + C109O2 = PBZ_AP05 : 3.4641e-13 ; -{4199.} PBZQO2 + C106O2 = PBZ_AP06 : 3.4641e-13 ; -{4200.} PBZQO2 + C920CO3 = PBZ_AP07 : 3.4641e-13 ; -{4201.} PBZQO2 + C108O2 = PBZ_AP08 : 3.4641e-13 ; -{4202.} PBZQO2 + PINALO2 = PBZ_AP09 : 3.4641e-13 ; -{4203.} PBZQO2 + C96CO3 = PBZ_AP10 : 3.4641e-13 ; -{4204.} PBZQO2 + NAPINAO2 = PBZ_AP11N : 3.4641e-13 ; -{4205.} PBZQO2 + NAPINBO2 = PBZ_AP12N : 3.4641e-13 ; -{4206.} PBZQO2 + NC102O2 = PBZ_AP13N : 1.4725e-12 ; -{4207.} PBZQO2 + NC101O2 = PBZ_AP14N : 1.014e-12 ; -{4208.} PBZQO2 + C96O2 = PBZ_AP15 : 3.4641e-13 ; -{4209.} PBZQO2 + C89CO3 = PBZ_AP16 : 3.4641e-13 ; -{4210.} PBZQO2 + C920O2 = PBZ_AP17 : 3.4641e-13 ; -{4211.} PBZQO2 + C97O2 = PBZ_AP18 : 3.4641e-13 ; -{4212.} PBZQO2 + C85CO3 = PBZ_AP19 : 3.4641e-13 ; -{4213.} PBZQO2 + C811CO3 = PBZ_AP20 : 3.4641e-13 ; -{4214.} PBZQO2 + C921O2 = PBZ_AP21 : 3.4641e-13 ; -{4215.} PBZQO2 + C98O2 = PBZ_AP22 : 3.4641e-13 ; -{4216.} PBZQO2 + C922O2 = PBZ_AP23 : 3.4641e-13 ; -{4217.} PBZQO2 + C85O2 = PBZ_AP24 : 3.4641e-13 ; -{4218.} PBZQO2 + C89O2 = PBZ_AP25 : 3.4641e-13 ; -{4219.} PBZQO2 + C86O2 = PBZ_AP26 : 3.4641e-13 ; -{4220.} PBZQO2 + C811O2 = PBZ_AP27 : 3.4641e-13 ; -{4221.} PBZQO2 + C810O2 = PBZ_AP28 : 3.4641e-13 ; -{4222.} PBZQO2 + C812O2 = PBZ_AP29 : 3.4641e-13 ; -{4223.} PBZQO2 + C813O2 = PBZ_AP30 : 3.4641e-13 ; -{4224.} PBZQO2 + C721CO3 = PBZ_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: MALANHYO2 -{4225.} MALANHYO2 + C10H15O2O2 = MALc_APoO3 : 3.4641e-13 ; -{4226.} MALANHYO2 + C10H15O4O2 = MALc_APoO5 : 3.4641e-13 ; -{4227.} MALANHYO2 + C10H15O6O2 = MALc_APoO7 : 1.4725e-12 ; -{4228.} MALANHYO2 + C10H15O8O2 = MALc_APoO9 : 2.1091e-12 ; -{4229.} MALANHYO2 + C10H15O10O2 = MALc_APoO11 : 2.4495e-12 ; -{4230.} MALANHYO2 + C10H15O12O2 = MALc_APoO13 : 2.4495e-12 ; -{4231.} MALANHYO2 + C10H15O3O2 = MALc_APoO4 : 3.4641e-13 ; -{4232.} MALANHYO2 + C10H15O5O2 = MALc_APoO6 : 1.014e-12 ; -{4233.} MALANHYO2 + C10H15O7O2 = MALc_APoO8 : 1.8188e-12 ; -{4234.} MALANHYO2 + C10H15O9O2 = MALc_APoO10 : 2.3639e-12 ; -{4235.} MALANHYO2 + C10H15O11O2 = MALc_APoO12 : 2.4495e-12 ; -{4236.} MALANHYO2 + C10H17O4O2 = MALc_APhO5 : 3.4641e-13 ; -{4237.} MALANHYO2 + C10H17O6O2 = MALc_APhO7 : 1.4725e-12 ; -{4238.} MALANHYO2 + C10H17O8O2 = MALc_APhO9 : 2.1091e-12 ; -{4239.} MALANHYO2 + C10H17O3O2 = MALc_APhO4 : 3.4641e-13 ; -{4240.} MALANHYO2 + C10H17O5O2 = MALc_APhO6 : 1.014e-12 ; -{4241.} MALANHYO2 + C10H17O7O2 = MALc_APhO8 : 1.8188e-12 ; -{4242.} MALANHYO2 + APINAO2 = MALc_AP01 : 3.4641e-13 ; -{4243.} MALANHYO2 + APINBO2 = MALc_AP02 : 3.4641e-13 ; -{4244.} MALANHYO2 + APINCO2 = MALc_AP03 : 3.4641e-13 ; -{4245.} MALANHYO2 + C107O2 = MALc_AP04 : 3.4641e-13 ; -{4246.} MALANHYO2 + C109O2 = MALc_AP05 : 3.4641e-13 ; -{4247.} MALANHYO2 + C106O2 = MALc_AP06 : 3.4641e-13 ; -{4248.} MALANHYO2 + C920CO3 = MALc_AP07 : 3.4641e-13 ; -{4249.} MALANHYO2 + C108O2 = MALc_AP08 : 3.4641e-13 ; -{4250.} MALANHYO2 + PINALO2 = MALc_AP09 : 3.4641e-13 ; -{4251.} MALANHYO2 + C96CO3 = MALc_AP10 : 3.4641e-13 ; -{4252.} MALANHYO2 + NAPINAO2 = MALc_AP11N : 3.4641e-13 ; -{4253.} MALANHYO2 + NAPINBO2 = MALc_AP12N : 3.4641e-13 ; -{4254.} MALANHYO2 + NC102O2 = MALc_AP13N : 1.4725e-12 ; -{4255.} MALANHYO2 + NC101O2 = MALc_AP14N : 1.014e-12 ; -{4256.} MALANHYO2 + C96O2 = MALc_AP15 : 3.4641e-13 ; -{4257.} MALANHYO2 + C89CO3 = MALc_AP16 : 3.4641e-13 ; -{4258.} MALANHYO2 + C920O2 = MALc_AP17 : 3.4641e-13 ; -{4259.} MALANHYO2 + C97O2 = MALc_AP18 : 3.4641e-13 ; -{4260.} MALANHYO2 + C85CO3 = MALc_AP19 : 3.4641e-13 ; -{4261.} MALANHYO2 + C811CO3 = MALc_AP20 : 3.4641e-13 ; -{4262.} MALANHYO2 + C921O2 = MALc_AP21 : 3.4641e-13 ; -{4263.} MALANHYO2 + C98O2 = MALc_AP22 : 3.4641e-13 ; -{4264.} MALANHYO2 + C922O2 = MALc_AP23 : 3.4641e-13 ; -{4265.} MALANHYO2 + C85O2 = MALc_AP24 : 3.4641e-13 ; -{4266.} MALANHYO2 + C89O2 = MALc_AP25 : 3.4641e-13 ; -{4267.} MALANHYO2 + C86O2 = MALc_AP26 : 3.4641e-13 ; -{4268.} MALANHYO2 + C811O2 = MALc_AP27 : 3.4641e-13 ; -{4269.} MALANHYO2 + C810O2 = MALc_AP28 : 3.4641e-13 ; -{4270.} MALANHYO2 + C812O2 = MALc_AP29 : 3.4641e-13 ; -{4271.} MALANHYO2 + C813O2 = MALc_AP30 : 3.4641e-13 ; -{4272.} MALANHYO2 + C721CO3 = MALc_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NDNPHENO2 -{4273.} NDNPHENO2 + C10H15O2O2 = NDN_APoO3 : 6.3246e-12 ; -{4274.} NDNPHENO2 + C10H15O4O2 = NDN_APoO5 : 6.3246e-12 ; -{4275.} NDNPHENO2 + C10H15O6O2 = NDN_APoO7 : 2.6884e-11 ; -{4276.} NDNPHENO2 + C10H15O8O2 = NDN_APoO9 : 3.8506e-11 ; -{4277.} NDNPHENO2 + C10H15O10O2 = NDN_APoO11 : 4.4721e-11 ; -{4278.} NDNPHENO2 + C10H15O12O2 = NDN_APoO13 : 4.4721e-11 ; -{4279.} NDNPHENO2 + C10H15O3O2 = NDN_APoO4 : 6.3246e-12 ; -{4280.} NDNPHENO2 + C10H15O5O2 = NDN_APoO6 : 1.8513e-11 ; -{4281.} NDNPHENO2 + C10H15O7O2 = NDN_APoO8 : 3.3207e-11 ; -{4282.} NDNPHENO2 + C10H15O9O2 = NDN_APoO10 : 4.3159e-11 ; -{4283.} NDNPHENO2 + C10H15O11O2 = NDN_APoO12 : 4.4721e-11 ; -{4284.} NDNPHENO2 + C10H17O4O2 = NDN_APhO5 : 6.3246e-12 ; -{4285.} NDNPHENO2 + C10H17O6O2 = NDN_APhO7 : 2.6884e-11 ; -{4286.} NDNPHENO2 + C10H17O8O2 = NDN_APhO9 : 3.8506e-11 ; -{4287.} NDNPHENO2 + C10H17O3O2 = NDN_APhO4 : 6.3246e-12 ; -{4288.} NDNPHENO2 + C10H17O5O2 = NDN_APhO6 : 1.8513e-11 ; -{4289.} NDNPHENO2 + C10H17O7O2 = NDN_APhO8 : 3.3207e-11 ; -{4290.} NDNPHENO2 + APINAO2 = NDN_AP01 : 6.3246e-12 ; -{4291.} NDNPHENO2 + APINBO2 = NDN_AP02 : 6.3246e-12 ; -{4292.} NDNPHENO2 + APINCO2 = NDN_AP03 : 6.3246e-12 ; -{4293.} NDNPHENO2 + C107O2 = NDN_AP04 : 6.3246e-12 ; -{4294.} NDNPHENO2 + C109O2 = NDN_AP05 : 6.3246e-12 ; -{4295.} NDNPHENO2 + C106O2 = NDN_AP06 : 6.3246e-12 ; -{4296.} NDNPHENO2 + C920CO3 = NDN_AP07 : 6.3246e-12 ; -{4297.} NDNPHENO2 + C108O2 = NDN_AP08 : 6.3246e-12 ; -{4298.} NDNPHENO2 + PINALO2 = NDN_AP09 : 6.3246e-12 ; -{4299.} NDNPHENO2 + C96CO3 = NDN_AP10 : 6.3246e-12 ; -{4300.} NDNPHENO2 + NAPINAO2 = NDN_AP11N : 6.3246e-12 ; -{4301.} NDNPHENO2 + NAPINBO2 = NDN_AP12N : 6.3246e-12 ; -{4302.} NDNPHENO2 + NC102O2 = NDN_AP13N : 2.6884e-11 ; -{4303.} NDNPHENO2 + NC101O2 = NDN_AP14N : 1.8513e-11 ; -{4304.} NDNPHENO2 + C96O2 = NDN_AP15 : 6.3246e-12 ; -{4305.} NDNPHENO2 + C89CO3 = NDN_AP16 : 6.3246e-12 ; -{4306.} NDNPHENO2 + C920O2 = NDN_AP17 : 6.3246e-12 ; -{4307.} NDNPHENO2 + C97O2 = NDN_AP18 : 6.3246e-12 ; -{4308.} NDNPHENO2 + C85CO3 = NDN_AP19 : 6.3246e-12 ; -{4309.} NDNPHENO2 + C811CO3 = NDN_AP20 : 6.3246e-12 ; -{4310.} NDNPHENO2 + C921O2 = NDN_AP21 : 6.3246e-12 ; -{4311.} NDNPHENO2 + C98O2 = NDN_AP22 : 6.3246e-12 ; -{4312.} NDNPHENO2 + C922O2 = NDN_AP23 : 6.3246e-12 ; -{4313.} NDNPHENO2 + C85O2 = NDN_AP24 : 6.3246e-12 ; -{4314.} NDNPHENO2 + C89O2 = NDN_AP25 : 6.3246e-12 ; -{4315.} NDNPHENO2 + C86O2 = NDN_AP26 : 6.3246e-12 ; -{4316.} NDNPHENO2 + C811O2 = NDN_AP27 : 6.3246e-12 ; -{4317.} NDNPHENO2 + C810O2 = NDN_AP28 : 6.3246e-12 ; -{4318.} NDNPHENO2 + C812O2 = NDN_AP29 : 6.3246e-12 ; -{4319.} NDNPHENO2 + C813O2 = NDN_AP30 : 6.3246e-12 ; -{4320.} NDNPHENO2 + C721CO3 = NDN_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: DNPHENO2 -{4321.} DNPHENO2 + C10H15O2O2 = DNP_APoO3 : 6.3246e-12 ; -{4322.} DNPHENO2 + C10H15O4O2 = DNP_APoO5 : 6.3246e-12 ; -{4323.} DNPHENO2 + C10H15O6O2 = DNP_APoO7 : 2.6884e-11 ; -{4324.} DNPHENO2 + C10H15O8O2 = DNP_APoO9 : 3.8506e-11 ; -{4325.} DNPHENO2 + C10H15O10O2 = DNP_APoO11 : 4.4721e-11 ; -{4326.} DNPHENO2 + C10H15O12O2 = DNP_APoO13 : 4.4721e-11 ; -{4327.} DNPHENO2 + C10H15O3O2 = DNP_APoO4 : 6.3246e-12 ; -{4328.} DNPHENO2 + C10H15O5O2 = DNP_APoO6 : 1.8513e-11 ; -{4329.} DNPHENO2 + C10H15O7O2 = DNP_APoO8 : 3.3207e-11 ; -{4330.} DNPHENO2 + C10H15O9O2 = DNP_APoO10 : 4.3159e-11 ; -{4331.} DNPHENO2 + C10H15O11O2 = DNP_APoO12 : 4.4721e-11 ; -{4332.} DNPHENO2 + C10H17O4O2 = DNP_APhO5 : 6.3246e-12 ; -{4333.} DNPHENO2 + C10H17O6O2 = DNP_APhO7 : 2.6884e-11 ; -{4334.} DNPHENO2 + C10H17O8O2 = DNP_APhO9 : 3.8506e-11 ; -{4335.} DNPHENO2 + C10H17O3O2 = DNP_APhO4 : 6.3246e-12 ; -{4336.} DNPHENO2 + C10H17O5O2 = DNP_APhO6 : 1.8513e-11 ; -{4337.} DNPHENO2 + C10H17O7O2 = DNP_APhO8 : 3.3207e-11 ; -{4338.} DNPHENO2 + APINAO2 = DNP_AP01 : 6.3246e-12 ; -{4339.} DNPHENO2 + APINBO2 = DNP_AP02 : 6.3246e-12 ; -{4340.} DNPHENO2 + APINCO2 = DNP_AP03 : 6.3246e-12 ; -{4341.} DNPHENO2 + C107O2 = DNP_AP04 : 6.3246e-12 ; -{4342.} DNPHENO2 + C109O2 = DNP_AP05 : 6.3246e-12 ; -{4343.} DNPHENO2 + C106O2 = DNP_AP06 : 6.3246e-12 ; -{4344.} DNPHENO2 + C920CO3 = DNP_AP07 : 6.3246e-12 ; -{4345.} DNPHENO2 + C108O2 = DNP_AP08 : 6.3246e-12 ; -{4346.} DNPHENO2 + PINALO2 = DNP_AP09 : 6.3246e-12 ; -{4347.} DNPHENO2 + C96CO3 = DNP_AP10 : 6.3246e-12 ; -{4348.} DNPHENO2 + NAPINAO2 = DNP_AP11N : 6.3246e-12 ; -{4349.} DNPHENO2 + NAPINBO2 = DNP_AP12N : 6.3246e-12 ; -{4350.} DNPHENO2 + NC102O2 = DNP_AP13N : 2.6884e-11 ; -{4351.} DNPHENO2 + NC101O2 = DNP_AP14N : 1.8513e-11 ; -{4352.} DNPHENO2 + C96O2 = DNP_AP15 : 6.3246e-12 ; -{4353.} DNPHENO2 + C89CO3 = DNP_AP16 : 6.3246e-12 ; -{4354.} DNPHENO2 + C920O2 = DNP_AP17 : 6.3246e-12 ; -{4355.} DNPHENO2 + C97O2 = DNP_AP18 : 6.3246e-12 ; -{4356.} DNPHENO2 + C85CO3 = DNP_AP19 : 6.3246e-12 ; -{4357.} DNPHENO2 + C811CO3 = DNP_AP20 : 6.3246e-12 ; -{4358.} DNPHENO2 + C921O2 = DNP_AP21 : 6.3246e-12 ; -{4359.} DNPHENO2 + C98O2 = DNP_AP22 : 6.3246e-12 ; -{4360.} DNPHENO2 + C922O2 = DNP_AP23 : 6.3246e-12 ; -{4361.} DNPHENO2 + C85O2 = DNP_AP24 : 6.3246e-12 ; -{4362.} DNPHENO2 + C89O2 = DNP_AP25 : 6.3246e-12 ; -{4363.} DNPHENO2 + C86O2 = DNP_AP26 : 6.3246e-12 ; -{4364.} DNPHENO2 + C811O2 = DNP_AP27 : 6.3246e-12 ; -{4365.} DNPHENO2 + C810O2 = DNP_AP28 : 6.3246e-12 ; -{4366.} DNPHENO2 + C812O2 = DNP_AP29 : 6.3246e-12 ; -{4367.} DNPHENO2 + C813O2 = DNP_AP30 : 6.3246e-12 ; -{4368.} DNPHENO2 + C721CO3 = DNP_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: HOCH2CO3 -{4369.} HOCH2CO3 + C10H15O2O2 = C2c_APoO3 : 3.4641e-13 ; -{4370.} HOCH2CO3 + C10H15O4O2 = C2c_APoO5 : 3.4641e-13 ; -{4371.} HOCH2CO3 + C10H15O6O2 = C2c_APoO7 : 1.4725e-12 ; -{4372.} HOCH2CO3 + C10H15O8O2 = C2c_APoO9 : 2.1091e-12 ; -{4373.} HOCH2CO3 + C10H15O10O2 = C2c_APoO11 : 2.4495e-12 ; -{4374.} HOCH2CO3 + C10H15O12O2 = C2c_APoO13 : 2.4495e-12 ; -{4375.} HOCH2CO3 + C10H15O3O2 = C2c_APoO4 : 3.4641e-13 ; -{4376.} HOCH2CO3 + C10H15O5O2 = C2c_APoO6 : 1.014e-12 ; -{4377.} HOCH2CO3 + C10H15O7O2 = C2c_APoO8 : 1.8188e-12 ; -{4378.} HOCH2CO3 + C10H15O9O2 = C2c_APoO10 : 2.3639e-12 ; -{4379.} HOCH2CO3 + C10H15O11O2 = C2c_APoO12 : 2.4495e-12 ; -{4380.} HOCH2CO3 + C10H17O4O2 = C2c_APhO5 : 3.4641e-13 ; -{4381.} HOCH2CO3 + C10H17O6O2 = C2c_APhO7 : 1.4725e-12 ; -{4382.} HOCH2CO3 + C10H17O8O2 = C2c_APhO9 : 2.1091e-12 ; -{4383.} HOCH2CO3 + C10H17O3O2 = C2c_APhO4 : 3.4641e-13 ; -{4384.} HOCH2CO3 + C10H17O5O2 = C2c_APhO6 : 1.014e-12 ; -{4385.} HOCH2CO3 + C10H17O7O2 = C2c_APhO8 : 1.8188e-12 ; -{4386.} HOCH2CO3 + APINAO2 = C2c_AP01 : 3.4641e-13 ; -{4387.} HOCH2CO3 + APINBO2 = C2c_AP02 : 3.4641e-13 ; -{4388.} HOCH2CO3 + APINCO2 = C2c_AP03 : 3.4641e-13 ; -{4389.} HOCH2CO3 + C107O2 = C2c_AP04 : 3.4641e-13 ; -{4390.} HOCH2CO3 + C109O2 = C2c_AP05 : 3.4641e-13 ; -{4391.} HOCH2CO3 + C106O2 = C2c_AP06 : 3.4641e-13 ; -{4392.} HOCH2CO3 + C920CO3 = C2c_AP07 : 3.4641e-13 ; -{4393.} HOCH2CO3 + C108O2 = C2c_AP08 : 3.4641e-13 ; -{4394.} HOCH2CO3 + PINALO2 = C2c_AP09 : 3.4641e-13 ; -{4395.} HOCH2CO3 + C96CO3 = C2c_AP10 : 3.4641e-13 ; -{4396.} HOCH2CO3 + NAPINAO2 = C2c_AP11N : 3.4641e-13 ; -{4397.} HOCH2CO3 + NAPINBO2 = C2c_AP12N : 3.4641e-13 ; -{4398.} HOCH2CO3 + NC102O2 = C2c_AP13N : 1.4725e-12 ; -{4399.} HOCH2CO3 + NC101O2 = C2c_AP14N : 1.014e-12 ; -{4400.} HOCH2CO3 + C96O2 = C2c_AP15 : 3.4641e-13 ; -{4401.} HOCH2CO3 + C89CO3 = C2c_AP16 : 3.4641e-13 ; -{4402.} HOCH2CO3 + C920O2 = C2c_AP17 : 3.4641e-13 ; -{4403.} HOCH2CO3 + C97O2 = C2c_AP18 : 3.4641e-13 ; -{4404.} HOCH2CO3 + C85CO3 = C2c_AP19 : 3.4641e-13 ; -{4405.} HOCH2CO3 + C811CO3 = C2c_AP20 : 3.4641e-13 ; -{4406.} HOCH2CO3 + C921O2 = C2c_AP21 : 3.4641e-13 ; -{4407.} HOCH2CO3 + C98O2 = C2c_AP22 : 3.4641e-13 ; -{4408.} HOCH2CO3 + C922O2 = C2c_AP23 : 3.4641e-13 ; -{4409.} HOCH2CO3 + C85O2 = C2c_AP24 : 3.4641e-13 ; -{4410.} HOCH2CO3 + C89O2 = C2c_AP25 : 3.4641e-13 ; -{4411.} HOCH2CO3 + C86O2 = C2c_AP26 : 3.4641e-13 ; -{4412.} HOCH2CO3 + C811O2 = C2c_AP27 : 3.4641e-13 ; -{4413.} HOCH2CO3 + C810O2 = C2c_AP28 : 3.4641e-13 ; -{4414.} HOCH2CO3 + C812O2 = C2c_AP29 : 3.4641e-13 ; -{4415.} HOCH2CO3 + C813O2 = C2c_AP30 : 3.4641e-13 ; -{4416.} HOCH2CO3 + C721CO3 = C2c_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C5CO2OHCO3 -{4417.} C5CO2OHCO3 + C10H15O2O2 = C5a_APoO3 : 2.0635e-12 ; -{4418.} C5CO2OHCO3 + C10H15O4O2 = C5a_APoO5 : 2.0635e-12 ; -{4419.} C5CO2OHCO3 + C10H15O6O2 = C5a_APoO7 : 8.7712e-12 ; -{4420.} C5CO2OHCO3 + C10H15O8O2 = C5a_APoO9 : 1.2563e-11 ; -{4421.} C5CO2OHCO3 + C10H15O10O2 = C5a_APoO11 : 1.4591e-11 ; -{4422.} C5CO2OHCO3 + C10H15O12O2 = C5a_APoO13 : 1.4591e-11 ; -{4423.} C5CO2OHCO3 + C10H15O3O2 = C5a_APoO4 : 2.0635e-12 ; -{4424.} C5CO2OHCO3 + C10H15O5O2 = C5a_APoO6 : 6.0401e-12 ; -{4425.} C5CO2OHCO3 + C10H15O7O2 = C5a_APoO8 : 1.0834e-11 ; -{4426.} C5CO2OHCO3 + C10H15O9O2 = C5a_APoO10 : 1.4081e-11 ; -{4427.} C5CO2OHCO3 + C10H15O11O2 = C5a_APoO12 : 1.4591e-11 ; -{4428.} C5CO2OHCO3 + C10H17O4O2 = C5a_APhO5 : 2.0635e-12 ; -{4429.} C5CO2OHCO3 + C10H17O6O2 = C5a_APhO7 : 8.7712e-12 ; -{4430.} C5CO2OHCO3 + C10H17O8O2 = C5a_APhO9 : 1.2563e-11 ; -{4431.} C5CO2OHCO3 + C10H17O3O2 = C5a_APhO4 : 2.0635e-12 ; -{4432.} C5CO2OHCO3 + C10H17O5O2 = C5a_APhO6 : 6.0401e-12 ; -{4433.} C5CO2OHCO3 + C10H17O7O2 = C5a_APhO8 : 1.0834e-11 ; -{4434.} C5CO2OHCO3 + APINAO2 = C5a_AP01 : 2.0635e-12 ; -{4435.} C5CO2OHCO3 + APINBO2 = C5a_AP02 : 2.0635e-12 ; -{4436.} C5CO2OHCO3 + APINCO2 = C5a_AP03 : 2.0635e-12 ; -{4437.} C5CO2OHCO3 + C107O2 = C5a_AP04 : 2.0635e-12 ; -{4438.} C5CO2OHCO3 + C109O2 = C5a_AP05 : 2.0635e-12 ; -{4439.} C5CO2OHCO3 + C106O2 = C5a_AP06 : 2.0635e-12 ; -{4440.} C5CO2OHCO3 + C920CO3 = C5a_AP07 : 2.0635e-12 ; -{4441.} C5CO2OHCO3 + C108O2 = C5a_AP08 : 2.0635e-12 ; -{4442.} C5CO2OHCO3 + PINALO2 = C5a_AP09 : 2.0635e-12 ; -{4443.} C5CO2OHCO3 + C96CO3 = C5a_AP10 : 2.0635e-12 ; -{4444.} C5CO2OHCO3 + NAPINAO2 = C5a_AP11N : 2.0635e-12 ; -{4445.} C5CO2OHCO3 + NAPINBO2 = C5a_AP12N : 2.0635e-12 ; -{4446.} C5CO2OHCO3 + NC102O2 = C5a_AP13N : 8.7712e-12 ; -{4447.} C5CO2OHCO3 + NC101O2 = C5a_AP14N : 6.0401e-12 ; -{4448.} C5CO2OHCO3 + C96O2 = C5a_AP15 : 2.0635e-12 ; -{4449.} C5CO2OHCO3 + C89CO3 = C5a_AP16 : 2.0635e-12 ; -{4450.} C5CO2OHCO3 + C920O2 = C5a_AP17 : 2.0635e-12 ; -{4451.} C5CO2OHCO3 + C97O2 = C5a_AP18 : 2.0635e-12 ; -{4452.} C5CO2OHCO3 + C85CO3 = C5a_AP19 : 2.0635e-12 ; -{4453.} C5CO2OHCO3 + C811CO3 = C5a_AP20 : 2.0635e-12 ; -{4454.} C5CO2OHCO3 + C921O2 = C5a_AP21 : 2.0635e-12 ; -{4455.} C5CO2OHCO3 + C98O2 = C5a_AP22 : 2.0635e-12 ; -{4456.} C5CO2OHCO3 + C922O2 = C5a_AP23 : 2.0635e-12 ; -{4457.} C5CO2OHCO3 + C85O2 = C5a_AP24 : 2.0635e-12 ; -{4458.} C5CO2OHCO3 + C89O2 = C5a_AP25 : 2.0635e-12 ; -{4459.} C5CO2OHCO3 + C86O2 = C5a_AP26 : 2.0635e-12 ; -{4460.} C5CO2OHCO3 + C811O2 = C5a_AP27 : 2.0635e-12 ; -{4461.} C5CO2OHCO3 + C810O2 = C5a_AP28 : 2.0635e-12 ; -{4462.} C5CO2OHCO3 + C812O2 = C5a_AP29 : 2.0635e-12 ; -{4463.} C5CO2OHCO3 + C813O2 = C5a_AP30 : 2.0635e-12 ; -{4464.} C5CO2OHCO3 + C721CO3 = C5a_AP31 : 2.0635e-12 ; -# inter-VOC ROOR formation: C4CO2DBCO3 -{4465.} C4CO2DBCO3 + C10H15O2O2 = C4a_APoO3 : 3.4641e-13 ; -{4466.} C4CO2DBCO3 + C10H15O4O2 = C4a_APoO5 : 3.4641e-13 ; -{4467.} C4CO2DBCO3 + C10H15O6O2 = C4a_APoO7 : 1.4725e-12 ; -{4468.} C4CO2DBCO3 + C10H15O8O2 = C4a_APoO9 : 2.1091e-12 ; -{4469.} C4CO2DBCO3 + C10H15O10O2 = C4a_APoO11 : 2.4495e-12 ; -{4470.} C4CO2DBCO3 + C10H15O12O2 = C4a_APoO13 : 2.4495e-12 ; -{4471.} C4CO2DBCO3 + C10H15O3O2 = C4a_APoO4 : 3.4641e-13 ; -{4472.} C4CO2DBCO3 + C10H15O5O2 = C4a_APoO6 : 1.014e-12 ; -{4473.} C4CO2DBCO3 + C10H15O7O2 = C4a_APoO8 : 1.8188e-12 ; -{4474.} C4CO2DBCO3 + C10H15O9O2 = C4a_APoO10 : 2.3639e-12 ; -{4475.} C4CO2DBCO3 + C10H15O11O2 = C4a_APoO12 : 2.4495e-12 ; -{4476.} C4CO2DBCO3 + C10H17O4O2 = C4a_APhO5 : 3.4641e-13 ; -{4477.} C4CO2DBCO3 + C10H17O6O2 = C4a_APhO7 : 1.4725e-12 ; -{4478.} C4CO2DBCO3 + C10H17O8O2 = C4a_APhO9 : 2.1091e-12 ; -{4479.} C4CO2DBCO3 + C10H17O3O2 = C4a_APhO4 : 3.4641e-13 ; -{4480.} C4CO2DBCO3 + C10H17O5O2 = C4a_APhO6 : 1.014e-12 ; -{4481.} C4CO2DBCO3 + C10H17O7O2 = C4a_APhO8 : 1.8188e-12 ; -{4482.} C4CO2DBCO3 + APINAO2 = C4a_AP01 : 3.4641e-13 ; -{4483.} C4CO2DBCO3 + APINBO2 = C4a_AP02 : 3.4641e-13 ; -{4484.} C4CO2DBCO3 + APINCO2 = C4a_AP03 : 3.4641e-13 ; -{4485.} C4CO2DBCO3 + C107O2 = C4a_AP04 : 3.4641e-13 ; -{4486.} C4CO2DBCO3 + C109O2 = C4a_AP05 : 3.4641e-13 ; -{4487.} C4CO2DBCO3 + C106O2 = C4a_AP06 : 3.4641e-13 ; -{4488.} C4CO2DBCO3 + C920CO3 = C4a_AP07 : 3.4641e-13 ; -{4489.} C4CO2DBCO3 + C108O2 = C4a_AP08 : 3.4641e-13 ; -{4490.} C4CO2DBCO3 + PINALO2 = C4a_AP09 : 3.4641e-13 ; -{4491.} C4CO2DBCO3 + C96CO3 = C4a_AP10 : 3.4641e-13 ; -{4492.} C4CO2DBCO3 + NAPINAO2 = C4a_AP11N : 3.4641e-13 ; -{4493.} C4CO2DBCO3 + NAPINBO2 = C4a_AP12N : 3.4641e-13 ; -{4494.} C4CO2DBCO3 + NC102O2 = C4a_AP13N : 1.4725e-12 ; -{4495.} C4CO2DBCO3 + NC101O2 = C4a_AP14N : 1.014e-12 ; -{4496.} C4CO2DBCO3 + C96O2 = C4a_AP15 : 3.4641e-13 ; -{4497.} C4CO2DBCO3 + C89CO3 = C4a_AP16 : 3.4641e-13 ; -{4498.} C4CO2DBCO3 + C920O2 = C4a_AP17 : 3.4641e-13 ; -{4499.} C4CO2DBCO3 + C97O2 = C4a_AP18 : 3.4641e-13 ; -{4500.} C4CO2DBCO3 + C85CO3 = C4a_AP19 : 3.4641e-13 ; -{4501.} C4CO2DBCO3 + C811CO3 = C4a_AP20 : 3.4641e-13 ; -{4502.} C4CO2DBCO3 + C921O2 = C4a_AP21 : 3.4641e-13 ; -{4503.} C4CO2DBCO3 + C98O2 = C4a_AP22 : 3.4641e-13 ; -{4504.} C4CO2DBCO3 + C922O2 = C4a_AP23 : 3.4641e-13 ; -{4505.} C4CO2DBCO3 + C85O2 = C4a_AP24 : 3.4641e-13 ; -{4506.} C4CO2DBCO3 + C89O2 = C4a_AP25 : 3.4641e-13 ; -{4507.} C4CO2DBCO3 + C86O2 = C4a_AP26 : 3.4641e-13 ; -{4508.} C4CO2DBCO3 + C811O2 = C4a_AP27 : 3.4641e-13 ; -{4509.} C4CO2DBCO3 + C810O2 = C4a_AP28 : 3.4641e-13 ; -{4510.} C4CO2DBCO3 + C812O2 = C4a_AP29 : 3.4641e-13 ; -{4511.} C4CO2DBCO3 + C813O2 = C4a_AP30 : 3.4641e-13 ; -{4512.} C4CO2DBCO3 + C721CO3 = C4a_AP31 : 3.4641e-13 ; - - -# PRAM finished \ No newline at end of file diff --git a/PyCHAM/input/SOAPRA/PROP_AP_BZ_MCM_PRAMAP_autoAPRAMBZ_cs.dat b/PyCHAM/input/SOAPRA/PROP_AP_BZ_MCM_PRAMAP_autoAPRAMBZ_cs.dat deleted file mode 100755 index e9c6dd19..00000000 --- a/PyCHAM/input/SOAPRA/PROP_AP_BZ_MCM_PRAMAP_autoAPRAMBZ_cs.dat +++ /dev/null @@ -1,7979 +0,0 @@ -#INLINE F90_GLOBAL - REAL(dp)::M, N2, O2, RO2, H2O -#ENDINLINE {above lines go into MODULE KPP_ROOT_Global} -#INCLUDE atoms -#DEFVAR - -DUMMY = IGNORE ; -OH = IGNORE ; -HO2 = IGNORE ; -NO = IGNORE ; -NO2 = IGNORE ; -BZo_RO2_O7 = IGNORE ; -BZo_RO2_O9 = IGNORE ; -BZo_RO2_O11 = IGNORE ; -BZeo_RO2_O6 = IGNORE ; -BZeo_RO2_O8 = IGNORE ; -BZeo_RO2_O10 = IGNORE ; -C5_RO2_O6 = IGNORE ; -C5_RO2_O7 = IGNORE ; -C5_RO2_O8 = IGNORE ; -C5_RO2_O9 = IGNORE ; -C5_RO2_O10 = IGNORE ; -BZBIPERO2 = IGNORE ; -BZEMUCCO3 = IGNORE ; -BZEMUCO2 = IGNORE ; -C5DIALO2 = IGNORE ; -NPHENO2 = IGNORE ; -PHENO2 = IGNORE ; -MALDIALCO3 = IGNORE ; -EPXDLCO3 = IGNORE ; -C3DIALO2 = IGNORE ; -MALDIALO2 = IGNORE ; -C6H5O2 = IGNORE ; -NBZFUO2 = IGNORE ; -BZFUO2 = IGNORE ; -HCOCOHCO3 = IGNORE ; -CATEC1O2 = IGNORE ; -HCOCO3 = IGNORE ; -HCOCH2O2 = IGNORE ; -NPHEN1O2 = IGNORE ; -NNCATECO2 = IGNORE ; -NCATECO2 = IGNORE ; -NBZQO2 = IGNORE ; -PBZQO2 = IGNORE ; -MALANHYO2 = IGNORE ; -NDNPHENO2 = IGNORE ; -DNPHENO2 = IGNORE ; -HOCH2CO3 = IGNORE ; -C5CO2OHCO3 = IGNORE ; -C4CO2DBCO3 = IGNORE ; -BZo_O5_NO3 = IGNORE ; -BZo_O7_NO3 = IGNORE ; -BZo_O9_NO3 = IGNORE ; -BZeo_O4_NO3 = IGNORE ; -BZeo_O6_NO3 = IGNORE ; -BZeo_O8_NO3 = IGNORE ; -C5e_O4_NO3 = IGNORE ; -C5_O5_NO3 = IGNORE ; -C5e_O6_NO3 = IGNORE ; -C5_O7_NO3 = IGNORE ; -C5e_O8_NO3 = IGNORE ; -BZo_O5_OOH = IGNORE ; -BZo_O7_OOH = IGNORE ; -BZo_O9_OOH = IGNORE ; -BZeo_O4_OOH = IGNORE ; -BZeo_O6_OOH = IGNORE ; -BZeo_O8_OOH = IGNORE ; -C5e_O4_OOH = IGNORE ; -C5_O5_OOH = IGNORE ; -C5e_O6_OOH = IGNORE ; -C5_O7_OOH = IGNORE ; -C5e_O8_OOH = IGNORE ; -BZo_RO_O6 = IGNORE ; -BZo_RO_O8 = IGNORE ; -BZo_RO_O10 = IGNORE ; -BZeo_RO_O5 = IGNORE ; -BZeo_RO_O7 = IGNORE ; -BZeo_RO_O9 = IGNORE ; -BZo_O5_O = IGNORE ; -BZo_O7_O = IGNORE ; -BZo_O9_O = IGNORE ; -BZeo_O4_O = IGNORE ; -BZeo_O6_O = IGNORE ; -BZeo_O8_O = IGNORE ; -C5e_O4_O = IGNORE ; -C5_O5_O = IGNORE ; -C5e_O6_O = IGNORE ; -C5_O7_O = IGNORE ; -C5e_O8_O = IGNORE ; -BZo_O4_2OH = IGNORE ; -BZo_O6_2OH = IGNORE ; -BZo_O8_2OH = IGNORE ; -BZeo_O3_2OH = IGNORE ; -BZeo_O5_2OH = IGNORE ; -BZeo_O7_2OH = IGNORE ; -C5e_O3_2OH = IGNORE ; -C5_O4_2OH = IGNORE ; -C5e_O5_2OH = IGNORE ; -C5_O6_2OH = IGNORE ; -C5e_O7_2OH = IGNORE ; -BZoO6_BZoO6 = IGNORE ; -BZoO6_BZoO8 = IGNORE ; -BZoO6_BZoO10 = IGNORE ; -BZoO6_BZeoO5 = IGNORE ; -BZoO6_BZeoO7 = IGNORE ; -BZoO6_BZeoO9 = IGNORE ; -BZoO6_C5eO5 = IGNORE ; -BZoO6_C5O6 = IGNORE ; -BZoO6_C5eO7 = IGNORE ; -BZoO6_C5O8 = IGNORE ; -BZoO6_C5eO9 = IGNORE ; -BZoO6_BZBI = IGNORE ; -BZoO6_BZMUa = IGNORE ; -BZoO6_BZMUb = IGNORE ; -BZoO6_C5DI = IGNORE ; -BZoO6_NPHa = IGNORE ; -BZoO6_PHEN = IGNORE ; -BZoO6_MALa = IGNORE ; -BZoO6_EPX = IGNORE ; -BZoO6_C3DI = IGNORE ; -BZoO6_MALb = IGNORE ; -BZoO6_C6a = IGNORE ; -BZoO6_NBZa = IGNORE ; -BZoO6_BZFU = IGNORE ; -BZoO6_C3a = IGNORE ; -BZoO6_CATE = IGNORE ; -BZoO6_C2a = IGNORE ; -BZoO6_C2b = IGNORE ; -BZoO6_NPHb = IGNORE ; -BZoO6_NNC = IGNORE ; -BZoO6_NCAT = IGNORE ; -BZoO6_NBZb = IGNORE ; -BZoO6_PBZ = IGNORE ; -BZoO6_MALc = IGNORE ; -BZoO6_NDN = IGNORE ; -BZoO6_DNP = IGNORE ; -BZoO6_C2c = IGNORE ; -BZoO6_C5a = IGNORE ; -BZoO6_C4a = IGNORE ; -BZoO8_BZoO8 = IGNORE ; -BZoO8_BZoO10 = IGNORE ; -BZoO8_BZeoO5 = IGNORE ; -BZoO8_BZeoO7 = IGNORE ; -BZoO8_BZeoO9 = IGNORE ; -BZoO8_C5eO5 = IGNORE ; -BZoO8_C5O6 = IGNORE ; -BZoO8_C5eO7 = IGNORE ; -BZoO8_C5O8 = IGNORE ; -BZoO8_C5eO9 = IGNORE ; -BZoO8_BZBI = IGNORE ; -BZoO8_BZMUa = IGNORE ; -BZoO8_BZMUb = IGNORE ; -BZoO8_C5DI = IGNORE ; -BZoO8_NPHa = IGNORE ; -BZoO8_PHEN = IGNORE ; -BZoO8_MALa = IGNORE ; -BZoO8_EPX = IGNORE ; -BZoO8_C3DI = IGNORE ; -BZoO8_MALb = IGNORE ; -BZoO8_C6a = IGNORE ; -BZoO8_NBZa = IGNORE ; -BZoO8_BZFU = IGNORE ; -BZoO8_C3a = IGNORE ; -BZoO8_CATE = IGNORE ; -BZoO8_C2a = IGNORE ; -BZoO8_C2b = IGNORE ; -BZoO8_NPHb = IGNORE ; -BZoO8_NNC = IGNORE ; -BZoO8_NCAT = IGNORE ; -BZoO8_NBZb = IGNORE ; -BZoO8_PBZ = IGNORE ; -BZoO8_MALc = IGNORE ; -BZoO8_NDN = IGNORE ; -BZoO8_DNP = IGNORE ; -BZoO8_C2c = IGNORE ; -BZoO8_C5a = IGNORE ; -BZoO8_C4a = IGNORE ; -BZoO10_BZoO10 = IGNORE ; -BZoO10_BZeoO5 = IGNORE ; -BZoO10_BZeoO7 = IGNORE ; -BZoO10_BZeoO9 = IGNORE ; -BZoO10_C5eO5 = IGNORE ; -BZoO10_C5O6 = IGNORE ; -BZoO10_C5eO7 = IGNORE ; -BZoO10_C5O8 = IGNORE ; -BZoO10_C5eO9 = IGNORE ; -BZoO10_BZBI = IGNORE ; -BZoO10_BZMUa = IGNORE ; -BZoO10_BZMUb = IGNORE ; -BZoO10_C5DI = IGNORE ; -BZoO10_NPHa = IGNORE ; -BZoO10_PHEN = IGNORE ; -BZoO10_MALa = IGNORE ; -BZoO10_EPX = IGNORE ; -BZoO10_C3DI = IGNORE ; -BZoO10_MALb = IGNORE ; -BZoO10_C6a = IGNORE ; -BZoO10_NBZa = IGNORE ; -BZoO10_BZFU = IGNORE ; -BZoO10_C3a = IGNORE ; -BZoO10_CATE = IGNORE ; -BZoO10_C2a = IGNORE ; -BZoO10_C2b = IGNORE ; -BZoO10_NPHb = IGNORE ; -BZoO10_NNC = IGNORE ; -BZoO10_NCAT = IGNORE ; -BZoO10_NBZb = IGNORE ; -BZoO10_PBZ = IGNORE ; -BZoO10_MALc = IGNORE ; -BZoO10_NDN = IGNORE ; -BZoO10_DNP = IGNORE ; -BZoO10_C2c = IGNORE ; -BZoO10_C5a = IGNORE ; -BZoO10_C4a = IGNORE ; -BZeoO5_BZeoO5 = IGNORE ; -BZeoO5_BZeoO7 = IGNORE ; -BZeoO5_BZeoO9 = IGNORE ; -BZeoO5_C5eO5 = IGNORE ; -BZeoO5_C5O6 = IGNORE ; -BZeoO5_C5eO7 = IGNORE ; -BZeoO5_C5O8 = IGNORE ; -BZeoO5_C5eO9 = IGNORE ; -BZeoO5_BZBI = IGNORE ; -BZeoO5_BZMUa = IGNORE ; -BZeoO5_BZMUb = IGNORE ; -BZeoO5_C5DI = IGNORE ; -BZeoO5_NPHa = IGNORE ; -BZeoO5_PHEN = IGNORE ; -BZeoO5_MALa = IGNORE ; -BZeoO5_EPX = IGNORE ; -BZeoO5_C3DI = IGNORE ; -BZeoO5_MALb = IGNORE ; -BZeoO5_C6a = IGNORE ; -BZeoO5_NBZa = IGNORE ; -BZeoO5_BZFU = IGNORE ; -BZeoO5_C3a = IGNORE ; -BZeoO5_CATE = IGNORE ; -BZeoO5_C2a = IGNORE ; -BZeoO5_C2b = IGNORE ; -BZeoO5_NPHb = IGNORE ; -BZeoO5_NNC = IGNORE ; -BZeoO5_NCAT = IGNORE ; -BZeoO5_NBZb = IGNORE ; -BZeoO5_PBZ = IGNORE ; -BZeoO5_MALc = IGNORE ; -BZeoO5_NDN = IGNORE ; -BZeoO5_DNP = IGNORE ; -BZeoO5_C2c = IGNORE ; -BZeoO5_C5a = IGNORE ; -BZeoO5_C4a = IGNORE ; -BZeoO7_BZeoO7 = IGNORE ; -BZeoO7_BZeoO9 = IGNORE ; -BZeoO7_C5eO5 = IGNORE ; -BZeoO7_C5O6 = IGNORE ; -BZeoO7_C5eO7 = IGNORE ; -BZeoO7_C5O8 = IGNORE ; -BZeoO7_C5eO9 = IGNORE ; -BZeoO7_BZBI = IGNORE ; -BZeoO7_BZMUa = IGNORE ; -BZeoO7_BZMUb = IGNORE ; -BZeoO7_C5DI = IGNORE ; -BZeoO7_NPHa = IGNORE ; -BZeoO7_PHEN = IGNORE ; -BZeoO7_MALa = IGNORE ; -BZeoO7_EPX = IGNORE ; -BZeoO7_C3DI = IGNORE ; -BZeoO7_MALb = IGNORE ; -BZeoO7_C6a = IGNORE ; -BZeoO7_NBZa = IGNORE ; -BZeoO7_BZFU = IGNORE ; -BZeoO7_C3a = IGNORE ; -BZeoO7_CATE = IGNORE ; -BZeoO7_C2a = IGNORE ; -BZeoO7_C2b = IGNORE ; -BZeoO7_NPHb = IGNORE ; -BZeoO7_NNC = IGNORE ; -BZeoO7_NCAT = IGNORE ; -BZeoO7_NBZb = IGNORE ; -BZeoO7_PBZ = IGNORE ; -BZeoO7_MALc = IGNORE ; -BZeoO7_NDN = IGNORE ; -BZeoO7_DNP = IGNORE ; -BZeoO7_C2c = IGNORE ; -BZeoO7_C5a = IGNORE ; -BZeoO7_C4a = IGNORE ; -BZeoO9_BZeoO9 = IGNORE ; -BZeoO9_C5eO5 = IGNORE ; -BZeoO9_C5O6 = IGNORE ; -BZeoO9_C5eO7 = IGNORE ; -BZeoO9_C5O8 = IGNORE ; -BZeoO9_C5eO9 = IGNORE ; -BZeoO9_BZBI = IGNORE ; -BZeoO9_BZMUa = IGNORE ; -BZeoO9_BZMUb = IGNORE ; -BZeoO9_C5DI = IGNORE ; -BZeoO9_NPHa = IGNORE ; -BZeoO9_PHEN = IGNORE ; -BZeoO9_MALa = IGNORE ; -BZeoO9_EPX = IGNORE ; -BZeoO9_C3DI = IGNORE ; -BZeoO9_MALb = IGNORE ; -BZeoO9_C6a = IGNORE ; -BZeoO9_NBZa = IGNORE ; -BZeoO9_BZFU = IGNORE ; -BZeoO9_C3a = IGNORE ; -BZeoO9_CATE = IGNORE ; -BZeoO9_C2a = IGNORE ; -BZeoO9_C2b = IGNORE ; -BZeoO9_NPHb = IGNORE ; -BZeoO9_NNC = IGNORE ; -BZeoO9_NCAT = IGNORE ; -BZeoO9_NBZb = IGNORE ; -BZeoO9_PBZ = IGNORE ; -BZeoO9_MALc = IGNORE ; -BZeoO9_NDN = IGNORE ; -BZeoO9_DNP = IGNORE ; -BZeoO9_C2c = IGNORE ; -BZeoO9_C5a = IGNORE ; -BZeoO9_C4a = IGNORE ; -C5eO5_C5eO5 = IGNORE ; -C5eO5_C5O6 = IGNORE ; -C5eO5_C5eO7 = IGNORE ; -C5eO5_C5O8 = IGNORE ; -C5eO5_C5eO9 = IGNORE ; -C5eO5_BZBI = IGNORE ; -C5eO5_BZMUa = IGNORE ; -C5eO5_BZMUb = IGNORE ; -C5eO5_C5DI = IGNORE ; -C5eO5_NPHa = IGNORE ; -C5eO5_PHEN = IGNORE ; -C5eO5_MALa = IGNORE ; -C5eO5_EPX = IGNORE ; -C5eO5_C3DI = IGNORE ; -C5eO5_MALb = IGNORE ; -C5eO5_C6a = IGNORE ; -C5eO5_NBZa = IGNORE ; -C5eO5_BZFU = IGNORE ; -C5eO5_C3a = IGNORE ; -C5eO5_CATE = IGNORE ; -C5eO5_C2a = IGNORE ; -C5eO5_C2b = IGNORE ; -C5eO5_NPHb = IGNORE ; -C5eO5_NNC = IGNORE ; -C5eO5_NCAT = IGNORE ; -C5eO5_NBZb = IGNORE ; -C5eO5_PBZ = IGNORE ; -C5eO5_MALc = IGNORE ; -C5eO5_NDN = IGNORE ; -C5eO5_DNP = IGNORE ; -C5eO5_C2c = IGNORE ; -C5eO5_C5a = IGNORE ; -C5eO5_C4a = IGNORE ; -C5O6_C5O6 = IGNORE ; -C5O6_C5eO7 = IGNORE ; -C5O6_C5O8 = IGNORE ; -C5O6_C5eO9 = IGNORE ; -C5O6_BZBI = IGNORE ; -C5O6_BZMUa = IGNORE ; -C5O6_BZMUb = IGNORE ; -C5O6_C5DI = IGNORE ; -C5O6_NPHa = IGNORE ; -C5O6_PHEN = IGNORE ; -C5O6_MALa = IGNORE ; -C5O6_EPX = IGNORE ; -C5O6_C3DI = IGNORE ; -C5O6_MALb = IGNORE ; -C5O6_C6a = IGNORE ; -C5O6_NBZa = IGNORE ; -C5O6_BZFU = IGNORE ; -C5O6_C3a = IGNORE ; -C5O6_CATE = IGNORE ; -C5O6_C2a = IGNORE ; -C5O6_C2b = IGNORE ; -C5O6_NPHb = IGNORE ; -C5O6_NNC = IGNORE ; -C5O6_NCAT = IGNORE ; -C5O6_NBZb = IGNORE ; -C5O6_PBZ = IGNORE ; -C5O6_MALc = IGNORE ; -C5O6_NDN = IGNORE ; -C5O6_DNP = IGNORE ; -C5O6_C2c = IGNORE ; -C5O6_C5a = IGNORE ; -C5O6_C4a = IGNORE ; -C5eO7_C5eO7 = IGNORE ; -C5eO7_C5O8 = IGNORE ; -C5eO7_C5eO9 = IGNORE ; -C5eO7_BZBI = IGNORE ; -C5eO7_BZMUa = IGNORE ; -C5eO7_BZMUb = IGNORE ; -C5eO7_C5DI = IGNORE ; -C5eO7_NPHa = IGNORE ; -C5eO7_PHEN = IGNORE ; -C5eO7_MALa = IGNORE ; -C5eO7_EPX = IGNORE ; -C5eO7_C3DI = IGNORE ; -C5eO7_MALb = IGNORE ; -C5eO7_C6a = IGNORE ; -C5eO7_NBZa = IGNORE ; -C5eO7_BZFU = IGNORE ; -C5eO7_C3a = IGNORE ; -C5eO7_CATE = IGNORE ; -C5eO7_C2a = IGNORE ; -C5eO7_C2b = IGNORE ; -C5eO7_NPHb = IGNORE ; -C5eO7_NNC = IGNORE ; -C5eO7_NCAT = IGNORE ; -C5eO7_NBZb = IGNORE ; -C5eO7_PBZ = IGNORE ; -C5eO7_MALc = IGNORE ; -C5eO7_NDN = IGNORE ; -C5eO7_DNP = IGNORE ; -C5eO7_C2c = IGNORE ; -C5eO7_C5a = IGNORE ; -C5eO7_C4a = IGNORE ; -C5O8_C5O8 = IGNORE ; -C5O8_C5eO9 = IGNORE ; -C5O8_BZBI = IGNORE ; -C5O8_BZMUa = IGNORE ; -C5O8_BZMUb = IGNORE ; -C5O8_C5DI = IGNORE ; -C5O8_NPHa = IGNORE ; -C5O8_PHEN = IGNORE ; -C5O8_MALa = IGNORE ; -C5O8_EPX = IGNORE ; -C5O8_C3DI = IGNORE ; -C5O8_MALb = IGNORE ; -C5O8_C6a = IGNORE ; -C5O8_NBZa = IGNORE ; -C5O8_BZFU = IGNORE ; -C5O8_C3a = IGNORE ; -C5O8_CATE = IGNORE ; -C5O8_C2a = IGNORE ; -C5O8_C2b = IGNORE ; -C5O8_NPHb = IGNORE ; -C5O8_NNC = IGNORE ; -C5O8_NCAT = IGNORE ; -C5O8_NBZb = IGNORE ; -C5O8_PBZ = IGNORE ; -C5O8_MALc = IGNORE ; -C5O8_NDN = IGNORE ; -C5O8_DNP = IGNORE ; -C5O8_C2c = IGNORE ; -C5O8_C5a = IGNORE ; -C5O8_C4a = IGNORE ; -C5eO9_C5eO9 = IGNORE ; -C5eO9_BZBI = IGNORE ; -C5eO9_BZMUa = IGNORE ; -C5eO9_BZMUb = IGNORE ; -C5eO9_C5DI = IGNORE ; -C5eO9_NPHa = IGNORE ; -C5eO9_PHEN = IGNORE ; -C5eO9_MALa = IGNORE ; -C5eO9_EPX = IGNORE ; -C5eO9_C3DI = IGNORE ; -C5eO9_MALb = IGNORE ; -C5eO9_C6a = IGNORE ; -C5eO9_NBZa = IGNORE ; -C5eO9_BZFU = IGNORE ; -C5eO9_C3a = IGNORE ; -C5eO9_CATE = IGNORE ; -C5eO9_C2a = IGNORE ; -C5eO9_C2b = IGNORE ; -C5eO9_NPHb = IGNORE ; -C5eO9_NNC = IGNORE ; -C5eO9_NCAT = IGNORE ; -C5eO9_NBZb = IGNORE ; -C5eO9_PBZ = IGNORE ; -C5eO9_MALc = IGNORE ; -C5eO9_NDN = IGNORE ; -C5eO9_DNP = IGNORE ; -C5eO9_C2c = IGNORE ; -C5eO9_C5a = IGNORE ; -C5eO9_C4a = IGNORE ; -BZBI_BZBI = IGNORE ; -BZBI_BZMUa = IGNORE ; -BZBI_BZMUb = IGNORE ; -BZBI_C5DI = IGNORE ; -BZBI_NPHa = IGNORE ; -BZBI_PHEN = IGNORE ; -BZBI_MALa = IGNORE ; -BZBI_EPX = IGNORE ; -BZBI_C3DI = IGNORE ; -BZBI_MALb = IGNORE ; -BZBI_C6a = IGNORE ; -BZBI_NBZa = IGNORE ; -BZBI_BZFU = IGNORE ; -BZBI_C3a = IGNORE ; -BZBI_CATE = IGNORE ; -BZBI_C2a = IGNORE ; -BZBI_C2b = IGNORE ; -BZBI_NPHb = IGNORE ; -BZBI_NNC = IGNORE ; -BZBI_NCAT = IGNORE ; -BZBI_NBZb = IGNORE ; -BZBI_PBZ = IGNORE ; -BZBI_MALc = IGNORE ; -BZBI_NDN = IGNORE ; -BZBI_DNP = IGNORE ; -BZBI_C2c = IGNORE ; -BZBI_C5a = IGNORE ; -BZBI_C4a = IGNORE ; -BZMUa_BZMUa = IGNORE ; -BZMUa_BZMUb = IGNORE ; -BZMUa_C5DI = IGNORE ; -BZMUa_NPHa = IGNORE ; -BZMUa_PHEN = IGNORE ; -BZMUa_MALa = IGNORE ; -BZMUa_EPX = IGNORE ; -BZMUa_C3DI = IGNORE ; -BZMUa_MALb = IGNORE ; -BZMUa_C6a = IGNORE ; -BZMUa_NBZa = IGNORE ; -BZMUa_BZFU = IGNORE ; -BZMUa_C3a = IGNORE ; -BZMUa_CATE = IGNORE ; -BZMUa_C2a = IGNORE ; -BZMUa_C2b = IGNORE ; -BZMUa_NPHb = IGNORE ; -BZMUa_NNC = IGNORE ; -BZMUa_NCAT = IGNORE ; -BZMUa_NBZb = IGNORE ; -BZMUa_PBZ = IGNORE ; -BZMUa_MALc = IGNORE ; -BZMUa_NDN = IGNORE ; -BZMUa_DNP = IGNORE ; -BZMUa_C2c = IGNORE ; -BZMUa_C5a = IGNORE ; -BZMUa_C4a = IGNORE ; -BZMUb_BZMUb = IGNORE ; -BZMUb_C5DI = IGNORE ; -BZMUb_NPHa = IGNORE ; -BZMUb_PHEN = IGNORE ; -BZMUb_MALa = IGNORE ; -BZMUb_EPX = IGNORE ; -BZMUb_C3DI = IGNORE ; -BZMUb_MALb = IGNORE ; -BZMUb_C6a = IGNORE ; -BZMUb_NBZa = IGNORE ; -BZMUb_BZFU = IGNORE ; -BZMUb_C3a = IGNORE ; -BZMUb_CATE = IGNORE ; -BZMUb_C2a = IGNORE ; -BZMUb_C2b = IGNORE ; -BZMUb_NPHb = IGNORE ; -BZMUb_NNC = IGNORE ; -BZMUb_NCAT = IGNORE ; -BZMUb_NBZb = IGNORE ; -BZMUb_PBZ = IGNORE ; -BZMUb_MALc = IGNORE ; -BZMUb_NDN = IGNORE ; -BZMUb_DNP = IGNORE ; -BZMUb_C2c = IGNORE ; -BZMUb_C5a = IGNORE ; -BZMUb_C4a = IGNORE ; -C5DI_C5DI = IGNORE ; -C5DI_NPHa = IGNORE ; -C5DI_PHEN = IGNORE ; -C5DI_MALa = IGNORE ; -C5DI_EPX = IGNORE ; -C5DI_C3DI = IGNORE ; -C5DI_MALb = IGNORE ; -C5DI_C6a = IGNORE ; -C5DI_NBZa = IGNORE ; -C5DI_BZFU = IGNORE ; -C5DI_C3a = IGNORE ; -C5DI_CATE = IGNORE ; -C5DI_C2a = IGNORE ; -C5DI_C2b = IGNORE ; -C5DI_NPHb = IGNORE ; -C5DI_NNC = IGNORE ; -C5DI_NCAT = IGNORE ; -C5DI_NBZb = IGNORE ; -C5DI_PBZ = IGNORE ; -C5DI_MALc = IGNORE ; -C5DI_NDN = IGNORE ; -C5DI_DNP = IGNORE ; -C5DI_C2c = IGNORE ; -C5DI_C5a = IGNORE ; -C5DI_C4a = IGNORE ; -NPHa_NPHa = IGNORE ; -NPHa_PHEN = IGNORE ; -NPHa_MALa = IGNORE ; -NPHa_EPX = IGNORE ; -NPHa_C3DI = IGNORE ; -NPHa_MALb = IGNORE ; -NPHa_C6a = IGNORE ; -NPHa_NBZa = IGNORE ; -NPHa_BZFU = IGNORE ; -NPHa_C3a = IGNORE ; -NPHa_CATE = IGNORE ; -NPHa_C2a = IGNORE ; -NPHa_C2b = IGNORE ; -NPHa_NPHb = IGNORE ; -NPHa_NNC = IGNORE ; -NPHa_NCAT = IGNORE ; -NPHa_NBZb = IGNORE ; -NPHa_PBZ = IGNORE ; -NPHa_MALc = IGNORE ; -NPHa_NDN = IGNORE ; -NPHa_DNP = IGNORE ; -NPHa_C2c = IGNORE ; -NPHa_C5a = IGNORE ; -NPHa_C4a = IGNORE ; -PHEN_PHEN = IGNORE ; -PHEN_MALa = IGNORE ; -PHEN_EPX = IGNORE ; -PHEN_C3DI = IGNORE ; -PHEN_MALb = IGNORE ; -PHEN_C6a = IGNORE ; -PHEN_NBZa = IGNORE ; -PHEN_BZFU = IGNORE ; -PHEN_C3a = IGNORE ; -PHEN_CATE = IGNORE ; -PHEN_C2a = IGNORE ; -PHEN_C2b = IGNORE ; -PHEN_NPHb = IGNORE ; -PHEN_NNC = IGNORE ; -PHEN_NCAT = IGNORE ; -PHEN_NBZb = IGNORE ; -PHEN_PBZ = IGNORE ; -PHEN_MALc = IGNORE ; -PHEN_NDN = IGNORE ; -PHEN_DNP = IGNORE ; -PHEN_C2c = IGNORE ; -PHEN_C5a = IGNORE ; -PHEN_C4a = IGNORE ; -MALa_MALa = IGNORE ; -MALa_EPX = IGNORE ; -MALa_C3DI = IGNORE ; -MALa_MALb = IGNORE ; -MALa_C6a = IGNORE ; -MALa_NBZa = IGNORE ; -MALa_BZFU = IGNORE ; -MALa_C3a = IGNORE ; -MALa_CATE = IGNORE ; -MALa_C2a = IGNORE ; -MALa_C2b = IGNORE ; -MALa_NPHb = IGNORE ; -MALa_NNC = IGNORE ; -MALa_NCAT = IGNORE ; -MALa_NBZb = IGNORE ; -MALa_PBZ = IGNORE ; -MALa_MALc = IGNORE ; -MALa_NDN = IGNORE ; -MALa_DNP = IGNORE ; -MALa_C2c = IGNORE ; -MALa_C5a = IGNORE ; -MALa_C4a = IGNORE ; -EPX_EPX = IGNORE ; -EPX_C3DI = IGNORE ; -EPX_MALb = IGNORE ; -EPX_C6a = IGNORE ; -EPX_NBZa = IGNORE ; -EPX_BZFU = IGNORE ; -EPX_C3a = IGNORE ; -EPX_CATE = IGNORE ; -EPX_C2a = IGNORE ; -EPX_C2b = IGNORE ; -EPX_NPHb = IGNORE ; -EPX_NNC = IGNORE ; -EPX_NCAT = IGNORE ; -EPX_NBZb = IGNORE ; -EPX_PBZ = IGNORE ; -EPX_MALc = IGNORE ; -EPX_NDN = IGNORE ; -EPX_DNP = IGNORE ; -EPX_C2c = IGNORE ; -EPX_C5a = IGNORE ; -EPX_C4a = IGNORE ; -C3DI_C3DI = IGNORE ; -C3DI_MALb = IGNORE ; -C3DI_C6a = IGNORE ; -C3DI_NBZa = IGNORE ; -C3DI_BZFU = IGNORE ; -C3DI_C3a = IGNORE ; -C3DI_CATE = IGNORE ; -C3DI_C2a = IGNORE ; -C3DI_C2b = IGNORE ; -C3DI_NPHb = IGNORE ; -C3DI_NNC = IGNORE ; -C3DI_NCAT = IGNORE ; -C3DI_NBZb = IGNORE ; -C3DI_PBZ = IGNORE ; -C3DI_MALc = IGNORE ; -C3DI_NDN = IGNORE ; -C3DI_DNP = IGNORE ; -C3DI_C2c = IGNORE ; -C3DI_C5a = IGNORE ; -C3DI_C4a = IGNORE ; -MALb_MALb = IGNORE ; -MALb_C6a = IGNORE ; -MALb_NBZa = IGNORE ; -MALb_BZFU = IGNORE ; -MALb_C3a = IGNORE ; -MALb_CATE = IGNORE ; -MALb_C2a = IGNORE ; -MALb_C2b = IGNORE ; -MALb_NPHb = IGNORE ; -MALb_NNC = IGNORE ; -MALb_NCAT = IGNORE ; -MALb_NBZb = IGNORE ; -MALb_PBZ = IGNORE ; -MALb_MALc = IGNORE ; -MALb_NDN = IGNORE ; -MALb_DNP = IGNORE ; -MALb_C2c = IGNORE ; -MALb_C5a = IGNORE ; -MALb_C4a = IGNORE ; -C6a_C6a = IGNORE ; -C6a_NBZa = IGNORE ; -C6a_BZFU = IGNORE ; -C6a_C3a = IGNORE ; -C6a_CATE = IGNORE ; -C6a_C2a = IGNORE ; -C6a_C2b = IGNORE ; -C6a_NPHb = IGNORE ; -C6a_NNC = IGNORE ; -C6a_NCAT = IGNORE ; -C6a_NBZb = IGNORE ; -C6a_PBZ = IGNORE ; -C6a_MALc = IGNORE ; -C6a_NDN = IGNORE ; -C6a_DNP = IGNORE ; -C6a_C2c = IGNORE ; -C6a_C5a = IGNORE ; -C6a_C4a = IGNORE ; -NBZa_NBZa = IGNORE ; -NBZa_BZFU = IGNORE ; -NBZa_C3a = IGNORE ; -NBZa_CATE = IGNORE ; -NBZa_C2a = IGNORE ; -NBZa_C2b = IGNORE ; -NBZa_NPHb = IGNORE ; -NBZa_NNC = IGNORE ; -NBZa_NCAT = IGNORE ; -NBZa_NBZb = IGNORE ; -NBZa_PBZ = IGNORE ; -NBZa_MALc = IGNORE ; -NBZa_NDN = IGNORE ; -NBZa_DNP = IGNORE ; -NBZa_C2c = IGNORE ; -NBZa_C5a = IGNORE ; -NBZa_C4a = IGNORE ; -BZFU_BZFU = IGNORE ; -BZFU_C3a = IGNORE ; -BZFU_CATE = IGNORE ; -BZFU_C2a = IGNORE ; -BZFU_C2b = IGNORE ; -BZFU_NPHb = IGNORE ; -BZFU_NNC = IGNORE ; -BZFU_NCAT = IGNORE ; -BZFU_NBZb = IGNORE ; -BZFU_PBZ = IGNORE ; -BZFU_MALc = IGNORE ; -BZFU_NDN = IGNORE ; -BZFU_DNP = IGNORE ; -BZFU_C2c = IGNORE ; -BZFU_C5a = IGNORE ; -BZFU_C4a = IGNORE ; -C3a_C3a = IGNORE ; -C3a_CATE = IGNORE ; -C3a_C2a = IGNORE ; -C3a_C2b = IGNORE ; -C3a_NPHb = IGNORE ; -C3a_NNC = IGNORE ; -C3a_NCAT = IGNORE ; -C3a_NBZb = IGNORE ; -C3a_PBZ = IGNORE ; -C3a_MALc = IGNORE ; -C3a_NDN = IGNORE ; -C3a_DNP = IGNORE ; -C3a_C2c = IGNORE ; -C3a_C5a = IGNORE ; -C3a_C4a = IGNORE ; -CATE_CATE = IGNORE ; -CATE_C2a = IGNORE ; -CATE_C2b = IGNORE ; -CATE_NPHb = IGNORE ; -CATE_NNC = IGNORE ; -CATE_NCAT = IGNORE ; -CATE_NBZb = IGNORE ; -CATE_PBZ = IGNORE ; -CATE_MALc = IGNORE ; -CATE_NDN = IGNORE ; -CATE_DNP = IGNORE ; -CATE_C2c = IGNORE ; -CATE_C5a = IGNORE ; -CATE_C4a = IGNORE ; -C2a_C2a = IGNORE ; -C2a_C2b = IGNORE ; -C2a_NPHb = IGNORE ; -C2a_NNC = IGNORE ; -C2a_NCAT = IGNORE ; -C2a_NBZb = IGNORE ; -C2a_PBZ = IGNORE ; -C2a_MALc = IGNORE ; -C2a_NDN = IGNORE ; -C2a_DNP = IGNORE ; -C2a_C2c = IGNORE ; -C2a_C5a = IGNORE ; -C2a_C4a = IGNORE ; -C2b_C2b = IGNORE ; -C2b_NPHb = IGNORE ; -C2b_NNC = IGNORE ; -C2b_NCAT = IGNORE ; -C2b_NBZb = IGNORE ; -C2b_PBZ = IGNORE ; -C2b_MALc = IGNORE ; -C2b_NDN = IGNORE ; -C2b_DNP = IGNORE ; -C2b_C2c = IGNORE ; -C2b_C5a = IGNORE ; -C2b_C4a = IGNORE ; -NPHb_NPHb = IGNORE ; -NPHb_NNC = IGNORE ; -NPHb_NCAT = IGNORE ; -NPHb_NBZb = IGNORE ; -NPHb_PBZ = IGNORE ; -NPHb_MALc = IGNORE ; -NPHb_NDN = IGNORE ; -NPHb_DNP = IGNORE ; -NPHb_C2c = IGNORE ; -NPHb_C5a = IGNORE ; -NPHb_C4a = IGNORE ; -NNC_NNC = IGNORE ; -NNC_NCAT = IGNORE ; -NNC_NBZb = IGNORE ; -NNC_PBZ = IGNORE ; -NNC_MALc = IGNORE ; -NNC_NDN = IGNORE ; -NNC_DNP = IGNORE ; -NNC_C2c = IGNORE ; -NNC_C5a = IGNORE ; -NNC_C4a = IGNORE ; -NCAT_NCAT = IGNORE ; -NCAT_NBZb = IGNORE ; -NCAT_PBZ = IGNORE ; -NCAT_MALc = IGNORE ; -NCAT_NDN = IGNORE ; -NCAT_DNP = IGNORE ; -NCAT_C2c = IGNORE ; -NCAT_C5a = IGNORE ; -NCAT_C4a = IGNORE ; -NBZb_NBZb = IGNORE ; -NBZb_PBZ = IGNORE ; -NBZb_MALc = IGNORE ; -NBZb_NDN = IGNORE ; -NBZb_DNP = IGNORE ; -NBZb_C2c = IGNORE ; -NBZb_C5a = IGNORE ; -NBZb_C4a = IGNORE ; -PBZ_PBZ = IGNORE ; -PBZ_MALc = IGNORE ; -PBZ_NDN = IGNORE ; -PBZ_DNP = IGNORE ; -PBZ_C2c = IGNORE ; -PBZ_C5a = IGNORE ; -PBZ_C4a = IGNORE ; -MALc_MALc = IGNORE ; -MALc_NDN = IGNORE ; -MALc_DNP = IGNORE ; -MALc_C2c = IGNORE ; -MALc_C5a = IGNORE ; -MALc_C4a = IGNORE ; -NDN_NDN = IGNORE ; -NDN_DNP = IGNORE ; -NDN_C2c = IGNORE ; -NDN_C5a = IGNORE ; -NDN_C4a = IGNORE ; -DNP_DNP = IGNORE ; -DNP_C2c = IGNORE ; -DNP_C5a = IGNORE ; -DNP_C4a = IGNORE ; -C2c_C2c = IGNORE ; -C2c_C5a = IGNORE ; -C2c_C4a = IGNORE ; -C5a_C5a = IGNORE ; -C5a_C4a = IGNORE ; -C4a_C4a = IGNORE ; -BZo_RCO_O5_O = IGNORE ; -BZo_RCO_O7_O = IGNORE ; -BZo_RCO_O9_O = IGNORE ; -BZo_RCO_O4_O = IGNORE ; -BZo_RCO_O6_O = IGNORE ; -BZo_RCO_O8_O = IGNORE ; -BZouni_O6_O = IGNORE ; -BZouni_O8_O = IGNORE ; -BZouni_O10_O = IGNORE ; -BZeouni_O5_O = IGNORE ; -BZeouni_O7_O = IGNORE ; -BZeouni_O9_O = IGNORE ; -C5euni_O5_O = IGNORE ; -C5uni_O6_O = IGNORE ; -C5euni_O7_O = IGNORE ; -C5uni_O8_O = IGNORE ; -C5euni_O9_O = IGNORE ; - - - - -BZo2_RO_O6 = IGNORE ; -BZo2_RO_O8 = IGNORE ; -BZo2_RO_O10 = IGNORE ; -BZeo2_RO_O5 = IGNORE ; -BZeo2_RO_O7 = IGNORE ; -BZeo2_RO_O9 = IGNORE ; -C5_RO_O5 = IGNORE ; -C5_RO_O6 = IGNORE ; -C5_RO_O7 = IGNORE ; -C5_RO_O8 = IGNORE ; -C5_RO_O9 = IGNORE ; - - - -# PRAM (Peroxy Radical Autoxidation Mechanism) in Kinetic Pre Processor (KPP) format. -# This file include the complete PRAM version used by Roldin et al., (NCOMMS 2019), 208 species and 1773 reactions. -# Combine all PRAM reactions and species with a suitable Master Chemical Mechanism (MCM) KPP file. -# The MCM KPP file should include the MCM chemistry for at least one of the following monoterpenes: -# APINENE, BPINENE, LIMONENE -# The MCM KPP chemistry file can be extracted from the MCM homepage (http:#mcm.leeds.ac.uk/MCM/) -# Pontus Roldin (pontus.roldin@nuclear.lu.se), 2019-08-20 - -# PRAM species list: - -# RO2 (MT+O3) -C10H15O2O2 = IGNORE ; -C10H15O3O2 = IGNORE ; -C10H15O4O2 = IGNORE ; -C10H15O5O2 = IGNORE ; -C10H15O6O2 = IGNORE ; -C10H15O7O2 = IGNORE ; -C10H15O8O2 = IGNORE ; -C10H15O9O2 = IGNORE ; -C10H15O10O2 = IGNORE ; -C10H15O11O2 = IGNORE ; -C10H15O12O2 = IGNORE ; - -# RO (MT+O3) -C10H15O2O = IGNORE ; -C10H15O3O = IGNORE ; -C10H15O4O = IGNORE ; -C10H15O5O = IGNORE ; -C10H15O6O = IGNORE ; -C10H15O7O = IGNORE ; -C10H15O8O = IGNORE ; -C10H15O9O = IGNORE ; -C10H15O10O = IGNORE ; -C10H15O11O = IGNORE ; -C10H15O12O = IGNORE ; - -# RCOOH or ROOH (MT+O3) -C10H16O3 = IGNORE ; -C10H16O4iso1 = IGNORE ; -C10H16O5iso1 = IGNORE ; -C10H16O6iso1 = IGNORE ; -C10H16O7iso1 = IGNORE ; -C10H16O8iso1 = IGNORE ; -C10H16O9iso1 = IGNORE ; -C10H16O10 = IGNORE ; -C10H16O11 = IGNORE ; -C10H16O12 = IGNORE ; -C10H16O13 = IGNORE ; -C10H16O14 = IGNORE ; - -# RCHO (MT+O3) -C10H14O3 = IGNORE ; -C10H14O4 = IGNORE ; -C10H14O5 = IGNORE ; -C10H14O6 = IGNORE ; -C10H14O7 = IGNORE ; -C10H14O8 = IGNORE ; -C10H14O9 = IGNORE ; -C10H14O10 = IGNORE ; -C10H14O11 = IGNORE ; -C10H14O12 = IGNORE ; -C10H14O13 = IGNORE ; - -# RONO2 (MT+O3) -C10H15O2NO3 = IGNORE ; -C10H15O3NO3 = IGNORE ; -C10H15O4NO3 = IGNORE ; -C10H15O5NO3 = IGNORE ; -C10H15O6NO3 = IGNORE ; -C10H15O7NO3 = IGNORE ; -C10H15O8NO3 = IGNORE ; -C10H15O9NO3 = IGNORE ; -C10H15O10NO3 = IGNORE ; -C10H15O11NO3 = IGNORE ; -C10H15O12NO3 = IGNORE ; - -# ROOR (MT+O3) -C20H30O5 = IGNORE ; -C20H30O6 = IGNORE ; -C20H30O7 = IGNORE ; -C20H30O8 = IGNORE ; -C20H30O9 = IGNORE ; -C20H30O10 = IGNORE ; -C20H30O11 = IGNORE ; -C20H30O12 = IGNORE ; -C20H30O13 = IGNORE ; -C20H30O14 = IGNORE ; -C20H30O15 = IGNORE ; -C20H30O16 = IGNORE ; -C20H30O17 = IGNORE ; -C20H31O4NO3 = IGNORE ; -C20H31O5NO3 = IGNORE ; -C20H31O6NO3 = IGNORE ; -C20H31O7NO3 = IGNORE ; -C20H31O8NO3 = IGNORE ; -C20H31O9NO3 = IGNORE ; -C20H31O10NO3 = IGNORE ; -C20H31O11NO3 = IGNORE ; -C20H31O12NO3 = IGNORE ; -C20H31O13NO3 = IGNORE ; -C20H31O14NO3 = IGNORE ; -C20H31O15NO3 = IGNORE ; -C19H28O5 = IGNORE ; -C19H28O6 = IGNORE ; -C19H28O7 = IGNORE ; -C19H28O8 = IGNORE ; -C19H28O9 = IGNORE ; -C19H28O10 = IGNORE ; -C19H28O11 = IGNORE ; -C19H28O12 = IGNORE ; -C19H28O13 = IGNORE ; -C19H28O14 = IGNORE ; -C19H28O15 = IGNORE ; -C19H28O16 = IGNORE ; -C19H28O17 = IGNORE ; -C19H28O18 = IGNORE ; -C19H29O5NO3 = IGNORE ; -C19H29O6NO3 = IGNORE ; -C19H29O7NO3 = IGNORE ; -C19H29O8NO3 = IGNORE ; -C19H29O9NO3 = IGNORE ; -C19H29O10NO3 = IGNORE ; -C19H29O11NO3 = IGNORE ; -C19H29O12NO3 = IGNORE ; -C19H29O13NO3 = IGNORE ; -C19H29O14NO3 = IGNORE ; -C19H29O15NO3 = IGNORE ; -C18H26O4 = IGNORE ; -C18H26O5 = IGNORE ; -C18H26O6 = IGNORE ; -C18H26O7 = IGNORE ; -C18H26O8 = IGNORE ; -C18H26O9 = IGNORE ; -C18H26O10 = IGNORE ; -C18H26O11 = IGNORE ; -C18H26O12 = IGNORE ; -C18H26O13 = IGNORE ; -C18H26O14 = IGNORE ; -C18H26O15 = IGNORE ; -C18H26O16 = IGNORE ; -C18H26O17 = IGNORE ; -C18H26O18 = IGNORE ; -C18H27O6NO3 = IGNORE ; -C18H27O7NO3 = IGNORE ; -C18H27O8NO3 = IGNORE ; -C18H27O9NO3 = IGNORE ; -C18H27O10NO3 = IGNORE ; -C18H27O11NO3 = IGNORE ; -C18H27O12NO3 = IGNORE ; -C18H27O13NO3 = IGNORE ; -C18H27O14NO3 = IGNORE ; -C18H27O15NO3 = IGNORE ; -C18H27O16NO3 = IGNORE ; - -# RO2 (MT+OH) -C10H17O3O2 = IGNORE ; -C10H17O4O2 = IGNORE ; -C10H17O5O2 = IGNORE ; -C10H17O6O2 = IGNORE ; -C10H17O7O2 = IGNORE ; -C10H17O8O2 = IGNORE ; - -# RO (MT+OH) -C10H17O3O = IGNORE ; -C10H17O4O = IGNORE ; -C10H17O5O = IGNORE ; -C10H17O6O = IGNORE ; -C10H17O7O = IGNORE ; - -# RCOOH or ROOH (MT+OH) -C10H18O4 = IGNORE ; -C10H18O5 = IGNORE ; -C10H18O6 = IGNORE ; -C10H18O7 = IGNORE ; -C10H18O8 = IGNORE ; -C10H18O9 = IGNORE ; -C10H18O10 = IGNORE ; - -# RCHO (MT+OH) -C10H16O4iso2 = IGNORE ; -C10H16O5iso2 = IGNORE ; -C10H16O6iso2 = IGNORE ; -C10H16O7iso2 = IGNORE ; -C10H16O8iso2 = IGNORE ; -C10H16O9iso2 = IGNORE ; - -# RONO2 (MT+OH) -C10H17O3NO3 = IGNORE ; -C10H17O4NO3 = IGNORE ; -C10H17O5NO3 = IGNORE ; -C10H17O6NO3 = IGNORE ; -C10H17O7NO3 = IGNORE ; -C10H17O8NO3 = IGNORE ; - -# ROOR (MT+OH) -C20H34O6 = IGNORE ; -C20H34O7 = IGNORE ; -C20H34O8 = IGNORE ; -C20H34O9 = IGNORE ; -C20H34O10 = IGNORE ; -C20H34O11 = IGNORE ; -C20H34O12 = IGNORE ; -C20H34O13 = IGNORE ; -C20H35O5NO3 = IGNORE ; -C20H35O6NO3 = IGNORE ; -C20H35O7NO3 = IGNORE ; -C20H35O8NO3 = IGNORE ; -C20H35O9NO3 = IGNORE ; -C20H35O10NO3 = IGNORE ; -C20H35O11NO3 = IGNORE ; -C19H32O6 = IGNORE ; -C19H32O7 = IGNORE ; -C19H32O8 = IGNORE ; -C19H32O9 = IGNORE ; -C19H32O10 = IGNORE ; -C19H32O11 = IGNORE ; -C19H32O12 = IGNORE ; -C19H32O13 = IGNORE ; -C19H32O14 = IGNORE ; -C19H33O6NO3 = IGNORE ; -C19H33O7NO3 = IGNORE ; -C19H33O8NO3 = IGNORE ; -C19H33O9NO3 = IGNORE ; -C19H33O10NO3 = IGNORE ; -C19H33O11NO3 = IGNORE ; -C18H30O5 = IGNORE ; -C18H30O6 = IGNORE ; -C18H30O7 = IGNORE ; -C18H30O8 = IGNORE ; -C18H30O9 = IGNORE ; -C18H30O10 = IGNORE ; -C18H30O11 = IGNORE ; -C18H30O12 = IGNORE ; -C18H30O13 = IGNORE ; -C18H30O14 = IGNORE ; -C18H31O7NO3 = IGNORE ; -C18H31O8NO3 = IGNORE ; -C18H31O9NO3 = IGNORE ; -C18H31O10NO3 = IGNORE ; -C18H31O11NO3 = IGNORE ; -C18H31O12NO3 = IGNORE ; - -# List of all 94 MCM RO_2 with 8-10 C atoms formed from monoterpenes (APINENE, BPINENE, LIMONENE) -APINAO2 = IGNORE ; -APINBO2 = IGNORE ; -APINCO2 = IGNORE ; -C107O2 = IGNORE ; -C109O2 = IGNORE ; -C106O2 = IGNORE ; -C920CO3 = IGNORE ; -C108O2 = IGNORE ; -PINALO2 = IGNORE ; -C96CO3 = IGNORE ; -C923CO3 = IGNORE ; -LIMAO2 = IGNORE ; -LIMALBO2 = IGNORE ; -LIMCO2 = IGNORE ; -LIMALO2 = IGNORE ; -LIMBO2 = IGNORE ; -LIMALAO2 = IGNORE ; -NAPINAO2 = IGNORE ; -NAPINBO2 = IGNORE ; -BPINAO2 = IGNORE ; -BPINBO2 = IGNORE ; -BPINCO2 = IGNORE ; -C918CO3 = IGNORE ; -NC102O2 = IGNORE ; -NC101O2 = IGNORE ; -NLIMO2 = IGNORE ; -NLIMALO2 = IGNORE ; -NC91CO3 = IGNORE ; -NBPINAO2 = IGNORE ; -NBPINBO2 = IGNORE ; - -C96O2 = IGNORE ; -C89CO3 = IGNORE ; -C920O2 = IGNORE ; -C97O2 = IGNORE ; -C85CO3 = IGNORE ; -C811CO3 = IGNORE ; -C921O2 = IGNORE ; -C98O2 = IGNORE ; -C922O2 = IGNORE ; -C923O2 = IGNORE ; -C924O2 = IGNORE ; -C816CO3 = IGNORE ; -NORLIMO2 = IGNORE ; -LMKAO2 = IGNORE ; -LMKBO2 = IGNORE ; -C926O2 = IGNORE ; -C817CO3 = IGNORE ; -LMLKAO2 = IGNORE ; -LMLKBO2 = IGNORE ; -C823CO3 = IGNORE ; -C925O2 = IGNORE ; -NOPINAO2 = IGNORE ; -NOPINBO2 = IGNORE ; -NOPINCO2 = IGNORE ; -NOPINDO2 = IGNORE ; -C918O2 = IGNORE ; -C9DCO2 = IGNORE ; -C915O2 = IGNORE ; -C917O2 = IGNORE ; -C919O2 = IGNORE ; -C914O2 = IGNORE ; -C916O2 = IGNORE ; -C88CO3 = IGNORE ; -C87CO3 = IGNORE ; -C822CO3 = IGNORE ; -NLMKAO2 = IGNORE ; - -C85O2 = IGNORE ; -C89O2 = IGNORE ; -C86O2 = IGNORE ; -C811O2 = IGNORE ; -C810O2 = IGNORE ; -C812O2 = IGNORE ; -C813O2 = IGNORE ; -C729CO3 = IGNORE ; -C816O2 = IGNORE ; -C817O2 = IGNORE ; -C826O2 = IGNORE ; -C822O2 = IGNORE ; -C818O2 = IGNORE ; -C823O2 = IGNORE ; -C819O2 = IGNORE ; -C727CO3 = IGNORE ; -C731CO3 = IGNORE ; -C824O2 = IGNORE ; -C820O2 = IGNORE ; -C825O2 = IGNORE ; -C821O2 = IGNORE ; -C732CO3 = IGNORE ; -C8BCO2 = IGNORE ; -C88O2 = IGNORE ; -C718CO3 = IGNORE ; -C87O2 = IGNORE ; -C721CO3 = IGNORE ; -NC826O2 = IGNORE ; - -# MCM CI formed from MT + O3 -APINOOA = IGNORE ; -APINOOB = IGNORE ; -LIMOOA = IGNORE ; - -# Monoterpenes (MT) -APINENE = IGNORE ; -BPINENE = IGNORE ; -LIMONENE = IGNORE ; -CARENE = IGNORE ; - -# Oxidation agents: -O3 = IGNORE ; -NO3 = IGNORE ; - -# Other species involved in the PRAM & MCM chemistry -C717O2 = IGNORE ; -CH3COCH3 = IGNORE ; -C107O = IGNORE ; -C107OH = IGNORE ; - - -DUMMY = IGNORE ; -MALANHY = IGNORE ; -C4PAN6 = IGNORE ; -NC72O = IGNORE ; -HCC7CO = IGNORE ; -CO235C6CO3 = IGNORE ; -CO235C6OOH = IGNORE ; -BZEMUCO = IGNORE ; -CO14O3CO2H = IGNORE ; -NDNPHENO = IGNORE ; -CHOC3COO = IGNORE ; -C721PAN = IGNORE ; -NC101O = IGNORE ; -C96O = IGNORE ; -C108OH = IGNORE ; -H1CO23CHO = IGNORE ; -HONO = IGNORE ; -C5DIALOH = IGNORE ; -C89O = IGNORE ; -HYPERACET = IGNORE ; -NBZFUOOH = IGNORE ; -CHOC3COPAN = IGNORE ; -PINALOOH = IGNORE ; -APINBOOH = IGNORE ; -C108O = IGNORE ; -C312COCO3 = IGNORE ; -HCOCH2CHO = IGNORE ; -H2O2 = IGNORE ; -NCATECHOL = IGNORE ; -C614NO3 = IGNORE ; -NBZQO = IGNORE ; -EPXDLCO2H = IGNORE ; -BZFUONOOA = IGNORE ; -C810OOH = IGNORE ; -MALDIAL = IGNORE ; -C10PAN2 = IGNORE ; -CO2H3CO3H = IGNORE ; -ALCOCH2OOH = IGNORE ; -PINALO = IGNORE ; -BENZENE = IGNORE ; -C3DIALO = IGNORE ; -BIACETOOH = IGNORE ; -CO2C4DIAL = IGNORE ; -C920OOH = IGNORE ; -C85CO3H = IGNORE ; -PINAL = IGNORE ; -APINCOOH = IGNORE ; -C922OOH = IGNORE ; -C716O = IGNORE ; -C811OH = IGNORE ; -O1D = IGNORE ; -C89CO3H = IGNORE ; -C106O = IGNORE ; -HCOCH2CO2H = IGNORE ; -NAPINAO = IGNORE ; -PHAN = IGNORE ; -C514OH = IGNORE ; -C813O = IGNORE ; -NC72OOH = IGNORE ; -NNCATECOOH = IGNORE ; -C811OOH = IGNORE ; -EPXDLPAN = IGNORE ; -C44O = IGNORE ; -H3C25CCO2H = IGNORE ; -C514O2 = IGNORE ; -H3C25C6OOH = IGNORE ; -C812OH = IGNORE ; -C109OH = IGNORE ; -NC101CO = IGNORE ; -C44O2 = IGNORE ; -C721O2 = IGNORE ; -SA = IGNORE ; -HOCH2CHO = IGNORE ; -NORPINAL = IGNORE ; -CO235C6O = IGNORE ; -C921O = IGNORE ; -SO3 = IGNORE ; -H3C2C4CO2H = IGNORE ; -H3C25C6PAN = IGNORE ; -C98OH = IGNORE ; -C716O2 = IGNORE ; -C96OH = IGNORE ; -H3C25C6OH = IGNORE ; -H3C25C6CO3 = IGNORE ; -H3C25C6O2 = IGNORE ; -C4CO2DBPAN = IGNORE ; -C716OH = IGNORE ; -C6H5OOH = IGNORE ; -HNO3 = IGNORE ; -CH3O2NO2 = IGNORE ; -H1C23C4PAN = IGNORE ; -C32OH13CO = IGNORE ; -C511OOH = IGNORE ; -CH3CO3H = IGNORE ; -PBZQOH = IGNORE ; -C811CO3H = IGNORE ; -BZEMUCNO3 = IGNORE ; -APINBOH = IGNORE ; -APINBOO = IGNORE ; -H1C23C4O2 = IGNORE ; -BZFUO = IGNORE ; -C5PAN9 = IGNORE ; -HCOCH2CO3 = IGNORE ; -C89PAN = IGNORE ; -C614OH = IGNORE ; -CH4 = IGNORE ; -C511O = IGNORE ; -C235C6CO3H = IGNORE ; -CO23C4CHO = IGNORE ; -C614O2 = IGNORE ; -BZBIPERNO3 = IGNORE ; -PINALNO3 = IGNORE ; -APINBNO3 = IGNORE ; -C5DIALOOH = IGNORE ; -NC102OOH = IGNORE ; -C312COCO3H = IGNORE ; -HCOCO2H = IGNORE ; -BZFUONE = IGNORE ; -HCHO = IGNORE ; -HMVKAO2 = IGNORE ; -C86OOH = IGNORE ; -C3DIALOOH = IGNORE ; -APINANO3 = IGNORE ; -C514OOH = IGNORE ; -MALDALCO3H = IGNORE ; -CATECHOL = IGNORE ; -NPHENOH = IGNORE ; -C516OOH = IGNORE ; -C920PAN = IGNORE ; -C811PAN = IGNORE ; -C810NO3 = IGNORE ; -C922O = IGNORE ; -GLYOX = IGNORE ; -CHOC3COCO3 = IGNORE ; -C719NO3 = IGNORE ; -APINAO = IGNORE ; -CH3O = IGNORE ; -CO23C4CO3H = IGNORE ; -C921OOH = IGNORE ; -H1C23C4CHO = IGNORE ; -NC71CO = IGNORE ; -HC23C4CO3H = IGNORE ; -C717NO3 = IGNORE ; -CH3OOH = IGNORE ; -APINCNO3 = IGNORE ; -C97O = IGNORE ; -C106OOH = IGNORE ; -HCOCO = IGNORE ; -BZEMUCCO2H = IGNORE ; -H3C25CCO3H = IGNORE ; -MALDIALO = IGNORE ; -C719O2 = IGNORE ; -C97OH = IGNORE ; -HOCH2CO2H = IGNORE ; -APINBCO = IGNORE ; -PHENOH = IGNORE ; -C98OOH = IGNORE ; -C720O = IGNORE ; -PHENOL = IGNORE ; -CO23C4CO3 = IGNORE ; -NC102O = IGNORE ; -CO2H3CHO = IGNORE ; -CATECOOA = IGNORE ; -C621OOH = IGNORE ; -MGLYOX = IGNORE ; -C719OH = IGNORE ;C96OOH = IGNORE ; -C717OH = IGNORE ; - -NPHENOOH = IGNORE ; -C6H5O = IGNORE ; -NPHEN1OOH = IGNORE ; -CHOC3COOOH = IGNORE ; -C811NO3 = IGNORE ; -APINBO = IGNORE ; -APINCOH = IGNORE ; -C810O = IGNORE ; -C6CO4DB = IGNORE ; -MALANHY2OH = IGNORE ; -BZBIPEROOH = IGNORE ; -PINALOH = IGNORE ; -H3C25C6O = IGNORE ; -C621O = IGNORE ; -HMVKAOOH = IGNORE ; -HOHOC4DIAL = IGNORE ; -C109OOH = IGNORE ; -BZFUOH = IGNORE ; -C719O = IGNORE ; -C107OOH = IGNORE ; -CO235C6CHO = IGNORE ; -NPHENO = IGNORE ; -C3PAN2 = IGNORE ; -ACETOL = IGNORE ; -CH3CO3 = IGNORE ; -N2O5 = IGNORE ; -C813NO3 = IGNORE ; -C514O = IGNORE ; -C97OOH = IGNORE ; -NAPINBO = IGNORE ; -BZEMUCOH = IGNORE ; -PBZQOOH = IGNORE ; -CH3COCH2O2 = IGNORE ; -C716OOH = IGNORE ; -CH3NO3 = IGNORE ; -C106NO3 = IGNORE ; -C5DIALCO = IGNORE ; -HMVKANO3 = IGNORE ; -PHENOOH = IGNORE ; -C109O = IGNORE ; -PAN = IGNORE ; -HCOCO3H = IGNORE ; -C33CO = IGNORE ; -NDNPHENOOH = IGNORE ; -BZFUOOH = IGNORE ; -C614O = IGNORE ; -HSO3 = IGNORE ; -HOCOC4DIAL = IGNORE ; -BZEMUCPAN = IGNORE ; -MALDIALOOH = IGNORE ; -NAPINBOOH = IGNORE ; -MALDIALCO2 = IGNORE ; -GLYOO = IGNORE ; -C514NO3 = IGNORE ; -BZFUONOO = IGNORE ; -C717OOH = IGNORE ; -APINAOOH = IGNORE ; -C96NO3 = IGNORE ; -C920CO3H = IGNORE ; -HOPINONIC = IGNORE ; -PBZQO = IGNORE ; -PBZQCO = IGNORE ; -C86O = IGNORE ; -BZEPOXMUC = IGNORE ; -C98O = IGNORE ; -BZFUCO = IGNORE ; -PINIC = IGNORE ; -C719OOH = IGNORE ; -CO235C5CHO = IGNORE ; -PHENO = IGNORE ; -C44OOH = IGNORE ; -NC101OOH = IGNORE ; -CO2H3CO3 = IGNORE ; -CO235C6O2 = IGNORE ; -HCOCH2O = IGNORE ; -CATEC1O = IGNORE ; -BZEMUCCO = IGNORE ; -C813OOH = IGNORE ; -NBZFUO = IGNORE ; -NC71O2 = IGNORE ; -C89NO3 = IGNORE ; -C720OH = IGNORE ; -C98NO3 = IGNORE ; -CO = IGNORE ; -CL = IGNORE ; -CHOC3COO2 = IGNORE ; -C720O2 = IGNORE ; -NC72O2 = IGNORE ; -NAPINAOOH = IGNORE ; -C516O = IGNORE ; -MALDALCO2H = IGNORE ; -C722O2 = IGNORE ; -MALNHYOHCO = IGNORE ; -BZBIPERO = IGNORE ; -EPXC4DIAL = IGNORE ; -MALANHYOOH = IGNORE ; -PINONIC = IGNORE ; -NC71OOH = IGNORE ; -CO14O3CHO = IGNORE ; -HCOCH2OOH = IGNORE ; -C85OOH = IGNORE ; -C7PAN3 = IGNORE ; -CATEC1OOH = IGNORE ; -C720OOH = IGNORE ; -NC71O = IGNORE ; -NBZFUONE = IGNORE ; -C109CO = IGNORE ; -H1C23C4CO3 = IGNORE ; -HO12CO3C4 = IGNORE ; -C812OOH = IGNORE ; -BZEMUCCO3H = IGNORE ; -HO2NO2 = IGNORE ; -SO2 = IGNORE ; -MALANHYO = IGNORE ; -DNPHEN = IGNORE ; -HOCH2CO3H = IGNORE ; -C721O = IGNORE ; -C810OH = IGNORE ; -H1C23C4OOH = IGNORE ; -HCOCOHCO3H = IGNORE ; -C5COOHCO3H = IGNORE ; -NCATECO = IGNORE ; -H3C2C4CO3 = IGNORE ; -CH3OH = IGNORE ; -BIACETO2 = IGNORE ; -NC4DCO2H = IGNORE ; -C722OOH = IGNORE ; -CH3COCH2O = IGNORE ; -C721OOH = IGNORE ; -C722O = IGNORE ; -APINCO = IGNORE ; -C108NO3 = IGNORE ; -C811O = IGNORE ; -C9PAN2 = IGNORE ; -C413COOOH = IGNORE ; -BIACETOH = IGNORE ; -CH3O2 = IGNORE ; -GLYOOA = IGNORE ; -HOC6H4NO2 = IGNORE ; -C312COPAN = IGNORE ; -DNPHENOOH = IGNORE ; -C516O2 = IGNORE ; -NBZQOOH = IGNORE ; -C721CHO = IGNORE ; -C4CODIAL = IGNORE ; -NC6PAN1 = IGNORE ; -O = IGNORE ; -BIACETO = IGNORE ; -C89OOH = IGNORE ; -C89CO2 = IGNORE ; -NC61CO3 = IGNORE ; -C5CO2OHPAN = IGNORE ; -H2 = IGNORE ; -EPXDLCO3H = IGNORE ; -NNCATECO = IGNORE ; -NC61CO3H = IGNORE ; -CHOCOCH2O2 = IGNORE ; -C614CO = IGNORE ; -DNPHENO = IGNORE ; -H3C25C5CHO = IGNORE ; -NA = IGNORE ; -C4CO2DCO3H = IGNORE ; -C813OH = IGNORE ; -MALDIALPAN = IGNORE ; -CH3CO2H = IGNORE ; -C89CO2H = IGNORE ; -BZEMUCOOH = IGNORE ; -C717O = IGNORE ; -PBZQONE = IGNORE ; -NPHEN1O = IGNORE ; -C614OOH = IGNORE ; -CO23C3CHO = IGNORE ; -HMVKAO = IGNORE ; -HCOCH2CO3H = IGNORE ; -PERPINONIC = IGNORE ; -CO13C4CHO = IGNORE ; -C812O = IGNORE ; -C85O = IGNORE ; -NCATECOOH = IGNORE ; -H1C23C4O = IGNORE ; -NC4DCO2 = IGNORE ; -H3C2C4PAN = IGNORE ; -BZOBIPEROH = IGNORE ; -C106OH = IGNORE ; -CHOCOCH2O = IGNORE ; -C621O2 = IGNORE ; -C720NO3 = IGNORE ; -HCOCOHPAN = IGNORE ; -C108OOH = IGNORE ; -C920O = IGNORE ; -H3C2C4CO3H = IGNORE ; -BZBIPER2OH = IGNORE ; -C89OH = IGNORE ; -C511O2 = IGNORE ; -C721CO3H = IGNORE ; -CO13C3CO2H = IGNORE ; -NORPINIC = IGNORE ; -C5DIALO = IGNORE ; -{ Peroxy radicals. } -{ WARNING: The following species do not have SMILES strings in the database. - If any of these are peroxy radicals the RO2 sum will be wrong. - } -#INLINE F90_RCONST - !USE constants - !end of USE statements - ! - ! start of executable statements - RO2 = C(ind_CH3O2) + C(ind_C2H5O2) + C(ind_NC3H7O2) + C(ind_IC3H7O2) + & - C(ind_HO1C3O2) + C(ind_HOCH2CH2O2) + C(ind_HOC2H4CO3) + & - C(ind_BIACETO2) + C(ind_CH3CO3) + C(ind_HCOCH2CO3) + C(ind_CO23C4CO3) + & - C(ind_HCOCH2O2) + C(ind_HOCH2CO3) + C(ind_HYPROPO2) + & - C(ind_CH3COCH2O2) + C(ind_HCOCO3) + C(ind_HMVKAO2) + C(ind_CO2H3CO3) + & - C(ind_C2H5CO3) + C(ind_CHOC3COCO3) + C(ind_CHOC3COO2) + & - C(ind_C312COCO3) + C(ind_CHOCOCH2O2) + C(ind_IPROPOLO2) + & - C(ind_CH3CHOHCO3) + C(ind_APINAO2) + C(ind_APINBO2) + C(ind_APINCO2) + & - C(ind_C96O2) + C(ind_C96CO3) + C(ind_PINALO2) + C(ind_C97O2) + & - C(ind_C98O2) + C(ind_C614O2) + C(ind_C106O2) + C(ind_C716O2) + & - C(ind_H3C25C6O2) + C(ind_H3C25C6CO3) + C(ind_H3C2C4CO3) + & - C(ind_C85O2) + C(ind_C85CO3) + C(ind_C86O2) + C(ind_C511O2) + & - C(ind_CO235C6CO3) + C(ind_CO235C6O2) + C(ind_NAPINAO2) + & - C(ind_NAPINBO2) + C(ind_NC101O2) + C(ind_NC102O2) + C(ind_NC71O2) + & - C(ind_NC72O2) + C(ind_NC61CO3) + C(ind_C720O2) + C(ind_C719O2) + & - C(ind_C107O2) + C(ind_C109O2) + C(ind_C108O2) + C(ind_C717O2) + & - C(ind_C89CO3) + C(ind_C920CO3) + C(ind_C920O2) + C(ind_C921O2) + & - C(ind_C922O2) + C(ind_C621O2) + C(ind_H1C23C4O2) + C(ind_H1C23C4CO3) + & - C(ind_BZBIPERO2) + C(ind_MALDIALCO3) + C(ind_MALDIALO2) + & - C(ind_HCOCOHCO3) + C(ind_MALANHYO2) + C(ind_C5DIALO2) + & - C(ind_BZEMUCCO3) + C(ind_BZEMUCO2) + C(ind_C3DIALO2) + & - C(ind_EPXDLCO3) + C(ind_PBZQO2) + C(ind_C5CO2OHCO3) + C(ind_BZFUO2) + & - C(ind_PHENO2) + C(ind_NPHENO2) + C(ind_C6H5O2) + C(ind_NPHEN1O2) + & - C(ind_CATEC1O2) + C(ind_NCATECO2) + C(ind_NNCATECO2) + & - C(ind_DNPHENO2) + C(ind_NDNPHENO2) + C(ind_NBZFUO2) + C(ind_NBZQO2) + & - C(ind_C4CO2DBCO3) + C(ind_C89O2) + C(ind_C810O2) + C(ind_C514O2) + & - C(ind_C811CO3) + C(ind_C811O2) + C(ind_C812O2) + C(ind_C813O2) + & - C(ind_C516O2) + C(ind_C721O2) + C(ind_C721CO3) + C(ind_C722O2) + & - C(ind_C44O2) - -KRO2NO = 2.7D-12*EXP(360/TEMP) ; -KRO2HO2 = 2.91D-13*EXP(1300/TEMP) ; -KAPHO2 = 5.2D-13*EXP(980/TEMP) ; -KAPNO = 7.5D-12*EXP(290/TEMP) ; -KRO2NO3 = 2.3D-12 ; -KNO3AL = 1.44D-12*EXP(-1862/TEMP) ; -KDEC = 1.00D+06 ; -KROPRIM = 2.50D-14*EXP(-300/TEMP) ; -KROSEC = 2.50D-14*EXP(-300/TEMP) ; -KCH3O2 = 1.03D-13*EXP(365/TEMP) ; -K298CH3O2 = 3.5D-13 ; -K14ISOM1 = 3.00D7*EXP(-5300/TEMP) ; -KD0 = 1.10D-05*M*EXP(-10100/TEMP) ; -KDI = 1.90D17*EXP(-14100/TEMP) ; -KRD = KD0/KDI ; -FCD = 0.30 ; -NCD = 0.75-1.27*(LOG10(FCD)) ; -FD = 10**(LOG10(FCD)/(1+(LOG10(KRD)/NCD)**2)) ; -KBPAN = (KD0*KDI)*FD/(KD0+KDI) ; -KC0 = 3.28D-28*M*(TEMP/300)**-6.87 ; -KCI = 1.125D-11*(TEMP/300)**-1.105 ; -KRC = KC0/KCI ; -FCC = 0.30 ; -NC = 0.75-1.27*(LOG10(FCC)) ; -FC = 10**(LOG10(FCC)/(1+(LOG10(KRC)/NC)**2)) ; -KFPAN = (KC0*KCI)*FC/(KC0+KCI) ; -K10 = 1.0D-31*M*(TEMP/300)**-1.6 ; -K1I = 5.0D-11*(TEMP/300)**-0.3 ; -KR1 = K10/K1I ; -FC1 = 0.85 ; -NC1 = 0.75-1.27*(LOG10(FC1)) ; -F1 = 10**(LOG10(FC1)/(1+(LOG10(KR1)/NC1)**2)) ; -KMT01 = (K10*K1I)*F1/(K10+K1I) ; -K20 = 1.3D-31*M*(TEMP/300)**-1.5 ; -K2I = 2.3D-11*(TEMP/300)**0.24 ; -KR2 = K20/K2I ; -FC2 = 0.6 ; -NC2 = 0.75-1.27*(LOG10(FC2)) ; -F2 = 10**(LOG10(FC2)/(1+(LOG10(KR2)/NC2)**2)) ; -KMT02 = (K20*K2I)*F2/(K20+K2I) ; -K30 = 3.6D-30*M*(TEMP/300)**-4.1 ; -K3I = 1.9D-12*(TEMP/300)**0.2 ; -KR3 = K30/K3I ; -FC3 = 0.35 ; -NC3 = 0.75-1.27*(LOG10(FC3)) ; -F3 = 10**(LOG10(FC3)/(1+(LOG10(KR3)/NC3)**2)) ; -KMT03 = (K30*K3I)*F3/(K30+K3I) ; -K40 = 1.3D-3*M*(TEMP/300)**-3.5*EXP(-11000/TEMP) ; -K4I = 9.7D+14*(TEMP/300)**0.1*EXP(-11080/TEMP) ; -KR4 = K40/K4I ; -FC4 = 0.35 ; -NC4 = 0.75-1.27*(LOG10(FC4)) ; -F4 = 10**(LOG10(FC4)/(1+(LOG10(KR4)/NC4)**2)) ; -KMT04 = (K40*K4I)*F4/(K40+K4I) ; -KMT05 = 1.44D-13*(1+(M/4.2D+19)) ; -KMT06 = 1 + (1.40D-21*EXP(2200/TEMP)*H2O) ; -K70 = 7.4D-31*M*(TEMP/300)**-2.4 ; -K7I = 3.3D-11*(TEMP/300)**-0.3 ; -KR7 = K70/K7I ; -FC7 = 0.81 ; -NC7 = 0.75-1.27*(LOG10(FC7)) ; -F7 = 10**(LOG10(FC7)/(1+(LOG10(KR7)/NC7)**2)) ; -KMT07 = (K70*K7I)*F7/(K70+K7I) ; -K80 = 3.2D-30*M*(TEMP/300)**-4.5 ; -K8I = 3.0D-11 ; -KR8 = K80/K8I ; -FC8 = 0.41 ; -NC8 = 0.75-1.27*(LOG10(FC8)) ; -F8 = 10**(LOG10(FC8)/(1+(LOG10(KR8)/NC8)**2)) ; -KMT08 = (K80*K8I)*F8/(K80+K8I) ; -K90 = 1.4D-31*M*(TEMP/300)**-3.1 ; -K9I = 4.0D-12 ; -KR9 = K90/K9I ; -FC9 = 0.4 ; -NC9 = 0.75-1.27*(LOG10(FC9)) ; -F9 = 10**(LOG10(FC9)/(1+(LOG10(KR9)/NC9)**2)) ; -KMT09 = (K90*K9I)*F9/(K90+K9I) ; -K100 = 4.10D-05*M*EXP(-10650/TEMP) ; -K10I = 6.0D+15*EXP(-11170/TEMP) ; -KR10 = K100/K10I ; -FC10 = 0.4 ; -NC10 = 0.75-1.27*(LOG10(FC10)) ; -F10 = 10**(LOG10(FC10)/(1+(LOG10(KR10)/NC10)**2)) ; -KMT10 = (K100*K10I)*F10/(K100+K10I) ; -K1 = 2.40D-14*EXP(460/TEMP) ; -K3 = 6.50D-34*EXP(1335/TEMP) ; -K4 = 2.70D-17*EXP(2199/TEMP) ; -K2 = (K3*M)/(1+(K3*M/K4)) ; -KMT11 = K1 + K2 ; -K120 = 2.5D-31*M*(TEMP/300)**-2.6 ; -K12I = 2.0D-12 ; -KR12 = K120/K12I ; -FC12 = 0.53 ; -NC12 = 0.75-1.27*(LOG10(FC12)) ; -F12 = 10**(LOG10(FC12)/(1.0+(LOG10(KR12)/NC12)**2)) ; -KMT12 = (K120*K12I*F12)/(K120+K12I) ; -K130 = 2.5D-30*M*(TEMP/300)**-5.5 ; -K13I = 1.8D-11 ; -KR13 = K130/K13I ; -FC13 = 0.36 ; -NC13 = 0.75-1.27*(LOG10(FC13)) ; -F13 = 10**(LOG10(FC13)/(1+(LOG10(KR13)/NC13)**2)) ; -KMT13 = (K130*K13I)*F13/(K130+K13I) ; -K140 = 9.0D-5*EXP(-9690/TEMP)*M ; -K14I = 1.1D+16*EXP(-10560/TEMP) ; -KR14 = K140/K14I ; -FC14 = 0.36 ; -NC14 = 0.75-1.27*(LOG10(FC14)) ; -F14 = 10**(LOG10(FC14)/(1+(LOG10(KR14)/NC14)**2)) ; -KMT14 = (K140*K14I)*F14/(K140+K14I) ; -K150 = 8.6D-29*M*(TEMP/300)**-3.1 ; -K15I = 9.0D-12*(TEMP/300)**-0.85 ; -KR15 = K150/K15I ; -FC15 = 0.48 ; -NC15 = 0.75-1.27*(LOG10(FC15)) ; -F15 = 10**(LOG10(FC15)/(1+(LOG10(KR15)/NC15)**2)) ; -KMT15 = (K150*K15I)*F15/(K150+K15I) ; -K160 = 8D-27*M*(TEMP/300)**-3.5 ; -K16I = 3.0D-11*(TEMP/300)**-1 ; -KR16 = K160/K16I ; -FC16 = 0.5 ; -NC16 = 0.75-1.27*(LOG10(FC16)) ; -F16 = 10**(LOG10(FC16)/(1+(LOG10(KR16)/NC16)**2)) ; -KMT16 = (K160*K16I)*F16/(K160+K16I) ; -K170 = 5.0D-30*M*(TEMP/300)**-1.5 ; -K17I = 1.0D-12 ; -KR17 = K170/K17I ; -FC17 = 0.17*EXP(-51/TEMP)+EXP(-TEMP/204) ; -NC17 = 0.75-1.27*(LOG10(FC17)) ; -F17 = 10**(LOG10(FC17)/(1.0+(LOG10(KR17)/NC17)**2)) ; -KMT17 = (K170*K17I*F17)/(K170+K17I) ; -KMT18 = 9.5D-39*O2*EXP(5270/TEMP)/(1+7.5D-29*O2*EXP(5610/TEMP)) ; -KPPN0 = 1.7D-03*EXP(-11280/TEMP)*M ; -KPPNI = 8.3D+16*EXP(-13940/TEMP) ; -KRPPN = KPPN0/KPPNI ; -FCPPN = 0.36 ; -NCPPN = 0.75-1.27*(LOG10(FCPPN)) ; -FPPN = 10**(LOG10(FCPPN)/(1+(LOG10(KRPPN)/NCPPN)**2)) ; -KBPPN = (KPPN0*KPPNI)*FPPN/(KPPN0+KPPNI) ; -KRO2 = 1.26D-12*RO2 ; -KNO3 = KRO2NO3*NO3 ; - -CALL mcm_constants(time, temp, M, N2, O2, RO2, H2O) - #ENDINLINE -{above lines go into the SUBROUTINES UPDATE_RCONST and UPDATE_PHOTO} -#EQUATIONS - -# MCM (benzene, methane, alpha-pinene, propane (C3H8)) starts -{1} O = O3 : 5.6E-34*N2*(TEMP/300.)**(-2.6)*O2+6.0E-34*O2*(TEMP/300.)**(-2.6)*O2 ; -{2} O + O3 = : 8.0E-12*EXP(-2060./TEMP) ; -{3} NO + O = NO2 : KMT01 ; -{4} NO2 + O = NO : 5.5E-12*EXP(188./TEMP) ; -{5} NO2 + O = NO3 : KMT02 ; -{6} O1D = O : 3.2E-11*EXP(67./TEMP)*O2+2.0E-11*EXP(130./TEMP)*N2 ; -{7} NO + O3 = NO2 : 1.4E-12*EXP(-1310./TEMP) ; -{8} NO2 + O3 = NO3 : 1.4E-13*EXP(-2470./TEMP) ; -{9} NO + NO = NO2 + NO2 : 3.3E-39*EXP(530./TEMP)*O2 ; -{10} NO + NO3 = NO2 + NO2 : 1.8E-11*EXP(110./TEMP) ; -{11} NO2 + NO3 = NO + NO2 : 4.50E-14*EXP(-1260./TEMP) ; -{12} NO2 + NO3 = N2O5 : KMT03 ; -{13} O1D = OH + OH : 2.14E-10*H2O ; -{14} O3 + OH = HO2 : 1.70E-12*EXP(-940./TEMP) ; -{15} H2 + OH = HO2 : 7.7E-12*EXP(-2100./TEMP) ; -{16} CO + OH = HO2 : KMT05 ; -{17} H2O2 + OH = HO2 : 2.9E-12*EXP(-160./TEMP) ; -{18} HO2 + O3 = OH : 2.03E-16*(TEMP/300.)**(4.57)*EXP(693./TEMP) ; -{19} HO2 + OH = : 4.8E-11*EXP(250./TEMP) ; -{20} HO2 + HO2 = H2O2 : 2.20E-13*KMT06*EXP(600./TEMP)+1.90E-33*M*KMT06*EXP(980./TEMP) ; -{21} NO + OH = HONO : KMT07 ; -{22} NO2 + OH = HNO3 : KMT08 ; -{23} NO3 + OH = HO2 + NO2 : 2.0E-11 ; -{24} HO2 + NO = NO2 + OH : 3.45E-12*EXP(270./TEMP) ; -{25} HO2 + NO2 = HO2NO2 : KMT09 ; -{26} HO2NO2 + OH = NO2 : 3.2E-13*EXP(690./TEMP)*1.0 ; -{27} HO2 + NO3 = NO2 + OH : 4.0E-12 ; -{28} HONO + OH = NO2 : 2.5E-12*EXP(260./TEMP) ; -{29} HNO3 + OH = NO3 : KMT11 ; -{30} O + SO2 = SO3 : 4.0E-32*EXP(-1000./TEMP)*M ; -{31} OH + SO2 = HSO3 : KMT12 ; -{32} HSO3 = HO2 + SO3 : 1.3E-12*EXP(-330./TEMP)*O2 ; -{33} HNO3 = NA : 6.00E-06 ; -{34} N2O5 = NA + NA : 4.00E-04 ; -{35} SO3 = SA : 1.20E-15*H2O ; -{36} O3 + hv = O1D : J(J_O3_O1D) ; -{37} O3 + hv = O : J(J_O3_O3P) ; -{38} H2O2 + hv = OH + OH : J(J_H2O2) ; -{39} NO2 + hv = NO + O : J(J_NO2) ; -{40} NO3 + hv = NO : J(J_NO3_NO) ; -{41} NO3 + hv = NO2 + O : J(J_NO3_NO2) ; -{42} HONO + hv = NO + OH : J(J_HONO) ; -{43} HNO3 + hv = NO2 + OH : J(J_HNO3) ; -{44} N2O5 = NO2 + NO3 : KMT04 ; -{45} HO2NO2 = HO2 + NO2 : KMT10 ; -{46} CH4 + OH = CH3O2 : 1.85E-12*EXP(-1690./TEMP) ; -{47} CH3O2 + NO = CH3O + NO2 : 2.3E-12*EXP(360./TEMP)*0.999 ; -{48} CH3O2 + NO = CH3NO3 : 2.3E-12*EXP(360./TEMP)*0.001 ; -{49} CH3O = HCHO + HO2 : 7.2E-14*EXP(-1080./TEMP)*O2 ; -{50} CH3O2 + NO2 = CH3O2NO2 : KMT13 ; -{51} CH3O2NO2 = CH3O2 + NO2 : KMT14 ; -{52} CH3O2 + NO3 = CH3O + NO2 : 1.2E-12 ; -{53} CH3O2 + HO2 = CH3OOH : 3.8E-13*EXP(780./TEMP)*(1.-1./(1.+498.*EXP(-1160./TEMP))) ; -{54} CH3O2 = CH3O : 2.*KCH3O2*RO2*7.18*EXP(-885./TEMP) ; -{55} CH3O2 = HCHO : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; -{56} CH3O2 = CH3OH : 2.*KCH3O2*RO2*0.5*(1.-7.18*EXP(-885./TEMP)) ; -{57} CH3NO3 + OH = HCHO + NO2 : 4.0E-13*EXP(-845./TEMP) ; -{58} CH3NO3 + hv = CH3O + NO2 : J(J_CH3NO3) ; -{59} CH3OOH + OH = CH3O2 : 5.3E-12*EXP(190./TEMP)*0.6 ; -{60} CH3OOH + OH = HCHO + OH : 5.3E-12*EXP(190./TEMP)*0.4 ; -{61} CH3OOH + hv = CH3O + OH : J(J_CH3OOH) ; -{62} C2H5O2 + NO = C2H5O + NO2 : 2.55E-12*EXP(380./TEMP)*0.991 ; -{63} C2H5O2 + NO = C2H5NO3 : 2.55E-12*EXP(380./TEMP)*0.009 ; -{64} C2H5O = CH3CHO + HO2 : 2.4E-14*EXP(-325./TEMP)*O2 ; -{65} C2H5O2 + NO3 = C2H5O + NO2 : KRO2NO3 ; -{66} C2H5O2 + HO2 = C2H5OOH : 4.3E-13*EXP(870./TEMP) ; -{67} C2H5O2 = C2H5O : 2.*(KCH3O2*6.4E-14)**(0.5)*RO2*0.6 ; -{68} C2H5O2 = CH3CHO : 2.*(KCH3O2*6.4E-14)**(0.5)*RO2*0.2 ; -{69} C2H5O2 = C2H5OH : 2.*(KCH3O2*6.4E-14)**(0.5)*RO2*0.2 ; -{70} C2H5NO3 + OH = CH3CHO + NO2 : 6.7E-13*EXP(-395./TEMP) ; -{71} C2H5NO3 + hv = C2H5O + NO2 : J(J_C2H5NO3) ; -{72} C2H5OOH + OH = C2H5O2 : 1.90E-12*EXP(190./TEMP) ; -{73} C2H5OOH + OH = CH3CHO + OH : 8.01E-12 ; -{74} C2H5OOH + hv = C2H5O + OH : J(J_CH3OOH) ; -{75} C3H8 + OH = NC3H7O2 : 7.6E-12*EXP(-585./TEMP)*0.264 ; -{76} C3H8 + OH = IC3H7O2 : 7.6E-12*EXP(-585./TEMP)*0.736 ; -{77} NC3H7O2 + NO = NC3H7O + NO2 : 2.9E-12*EXP(350./TEMP)*0.980 ; -{78} NC3H7O2 + NO = NC3H7NO3 : 2.9E-12*EXP(350./TEMP)*0.020 ; -{79} NC3H7O = C2H5CHO + HO2 : 2.6E-14*EXP(-255./TEMP)*O2 ; -{80} NC3H7O2 + NO3 = NC3H7O + NO2 : KRO2NO3 ; -{81} HO2 + NC3H7O2 = NC3H7OOH : KRO2HO2*0.520 ; -{82} NC3H7O2 = NC3H7O : 2.*(K298CH3O2*3.E-13)**(0.5)*RO2*0.6 ; -{83} NC3H7O2 = C2H5CHO : 2.*(K298CH3O2*3.E-13)**(0.5)*RO2*0.2 ; -{84} NC3H7O2 = NPROPOL : 2.*(K298CH3O2*3.E-13)**(0.5)*RO2*0.2 ; -{85} NC3H7NO3 + OH = C2H5CHO + NO2 : 5.8E-13 ; -{86} NC3H7NO3 + hv = NC3H7O + NO2 : J(J_NC3H7NO3) ; -{87} NC3H7OOH + OH = NC3H7O2 : 1.90E-12*EXP(190./TEMP) ; -{88} NC3H7OOH + OH = C2H5CHO + OH : 1.10E-11 ; -{89} NC3H7OOH + hv = NC3H7O + OH : J(J_CH3OOH) ; -{90} IC3H7O2 + NO = IC3H7O + NO2 : 2.7E-12*EXP(360./TEMP)*0.958 ; -{91} IC3H7O2 + NO = IC3H7NO3 : 2.7E-12*EXP(360./TEMP)*0.042 ; -{92} IC3H7O = CH3COCH3 + HO2 : 1.5E-14*EXP(-230./TEMP)*O2 ; -{93} IC3H7O2 + NO3 = IC3H7O + NO2 : KRO2NO3 ; -{94} HO2 + IC3H7O2 = IC3H7OOH : KRO2HO2*0.520 ; -{95} IC3H7O2 = IC3H7O : 2.*(KCH3O2*1.6E-12*EXP(-2200./TEMP))**(0.5)*RO2*0.6 ; -{96} IC3H7O2 = CH3COCH3 : 2.*(KCH3O2*1.6E-12*EXP(-2200./TEMP))**(0.5)*RO2*0.2 ; -{97} IC3H7O2 = IPROPOL : 2.*(KCH3O2*1.6E-12*EXP(-2200./TEMP))**(0.5)*RO2*0.2 ; -{98} IC3H7NO3 + OH = CH3COCH3 + NO2 : 6.2E-13*EXP(-230./TEMP) ; -{99} IC3H7NO3 + hv = IC3H7O + NO2 : J(J_IC3H7NO3) ; -{100} IC3H7OOH + OH = IC3H7O2 : 1.90E-12*EXP(190./TEMP) ; -{101} IC3H7OOH + OH = CH3COCH3 + OH : 1.66E-11 ; -{102} IC3H7OOH + hv = IC3H7O + OH : J(J_CH3OOH) ; -{103} HO1C3O2 + NO = HO1C3O + NO2 : KRO2NO*0.981 ; -{104} HO1C3O2 + NO = HO1C3NO3 : KRO2NO*0.019 ; -{105} HO1C3O = HO2 + HOC2H4CHO : KROPRIM*O2 ; -{106} HO1C3O2 + NO3 = HO1C3O + NO2 : KRO2NO3 ; -{107} HO1C3O2 + HO2 = HO1C3OOH : KRO2HO2*0.520 ; -{108} HO1C3O2 = HO1C3O : 6.00E-13*0.6*RO2 ; -{109} HO1C3O2 = HOC2H4CHO : 6.00E-13*0.2*RO2 ; -{110} HO1C3O2 = HOC3H6OH : 6.00E-13*0.2*RO2 ; -{111} HO1C3NO3 + OH = HOC2H4CHO + NO2 : 4.44E-12 ; -{112} HO1C3NO3 + hv = HO1C3O + NO2 : J(J_NC3H7NO3) ; -{113} HO1C3OOH + OH = HO1C3O2 : 1.90E-12*EXP(190./TEMP) ; -{114} HO1C3OOH + OH = HOC2H4CHO + OH : 1.52E-11 ; -{115} HO1C3OOH + hv = HO1C3O + OH : J(J_CH3OOH) ; -{116} HOC3H6OH + OH = HO2 + HOC2H4CHO : 9.73E-12 ; -{117} HOC2H4CHO + hv = CO + HO2 + HOCH2CH2O2 : J(J_C3H7CHO_HCO) ; -{118} HOC2H4CHO + OH = HOC2H4CO3 : 3.06E-11 ; -{119} HOC2H4CHO + NO3 = HNO3 + HOC2H4CO3 : KNO3AL*2.4 ; -{120} HOC2H4CO3 + NO = HOCH2CH2O2 + NO2 : KAPNO ; -{121} HOC2H4CO3 + NO2 = C3PAN1 : KFPAN ; -{122} C3PAN1 = HOC2H4CO3 + NO2 : KBPAN ; -{123} HOC2H4CO3 + NO3 = HOCH2CH2O2 + NO2 : KRO2NO3*1.74 ; -{124} HO2 + HOC2H4CO3 = HOC2H4CO3H : KAPHO2*0.41 ; -{125} HO2 + HOC2H4CO3 = HOC2H4CO2H + O3 : KAPHO2*0.15 ; -{126} HOC2H4CO3 = HOCH2CH2O2 : 1.00E-11*0.7*RO2 ; -{127} HOC2H4CO3 = HOC2H4CO2H : 1.00E-11*0.3*RO2 ; -{128} C3PAN1 + OH = CO + HOCH2CHO + NO2 : 4.51E-12 ; -{129} HOC2H4CO3H + OH = HOC2H4CO3 : 1.73E-11 ; -{130} HOC2H4CO3H + hv = HOCH2CH2O2 + OH : J(J_CH3OOH) ; -{131} HOC2H4CO2H + OH = HOCH2CH2O2 : 1.39E-11 ; -{132} CO23C4CHO + hv = BIACETO2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -{133} CO23C4CHO + hv = CH3CO3 + HCOCH2CO3 : J(J_BIACET) ; -{134} CO23C4CHO + OH = CO23C4CO3 : 6.65E-11 ; -{135} CO23C4CHO + NO3 = CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -{136} CO23C4CO3 + NO = BIACETO2 + NO2 : KAPNO ; -{137} CO23C4CO3 + NO2 = C5PAN9 : KFPAN ; -{138} C5PAN9 = CO23C4CO3 + NO2 : KBPAN ; -{139} CO23C4CO3 + NO3 = BIACETO2 + NO2 : KRO2NO3*1.74 ; -{140} CO23C4CO3 + HO2 = CO23C4CO3H : KAPHO2*0.56 ; -{141} CO23C4CO3 = BIACETO2 : 1.00E-11*RO2 ; -{142} C5PAN9 + OH = CO + CO23C3CHO + NO2 : 3.12E-13 ; -{143} CO23C4CO3H + hv = BIACETO2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{144} CO23C4CO3H + OH = CO23C4CO3 : 4.23E-12 ; -{145} HCOCH2CHO + hv = CO + HCOCH2O2 + HO2 : J(J_C3H7CHO_HCO)*2. ; -{146} HCOCH2CHO + OH = HCOCH2CO3 : 4.29E-11 ; -{147} HCOCH2CHO + NO3 = HCOCH2CO3 + HNO3 : 2.*KNO3AL*2.4 ; -{148} HCOCH2CO3 + NO = HCOCH2O2 + NO2 : KAPNO ; -{149} HCOCH2CO3 + NO2 = C3PAN2 : KFPAN ; -{150} C3PAN2 = HCOCH2CO3 + NO2 : KBPAN ; -{151} HCOCH2CO3 + NO3 = HCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{152} HCOCH2CO3 + HO2 = HCOCH2CO3H : KAPHO2*0.41 ; -{153} HCOCH2CO3 + HO2 = HCOCH2CO2H + O3 : KAPHO2*0.15 ; -{154} HCOCH2CO3 = HCOCH2O2 : 1.00E-11*0.7*RO2 ; -{155} HCOCH2CO3 = HCOCH2CO2H : 1.00E-11*0.3*RO2 ; -{156} C3PAN2 + OH = CO + GLYOX + NO2 : 2.10E-11 ; -{157} HCOCH2CO3H + OH = HCOCH2CO3 : 2.49E-11 ; -{158} HCOCH2CO3H + hv = HCOCH2O2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{159} HCOCH2CO2H + OH = HCOCH2O2 : 2.14E-11 ; -{160} HCOCH2CO2H + hv = HCOCH2O2 + HO2 : J(J_C3H7CHO_HCO) ; -{161} BIACETO2 + NO = BIACETO + NO2 : KRO2NO ; -{162} BIACETO = CH3CO3 + CO + HCHO : KDEC ; -{163} BIACETO2 + NO3 = BIACETO + NO2 : KRO2NO3 ; -{164} BIACETO2 + HO2 = BIACETOOH : KRO2HO2*0.625 ; -{165} BIACETO2 = BIACETO : 2.00E-12*0.6*RO2 ; -{166} BIACETO2 = BIACETOH : 2.00E-12*0.2*RO2 ; -{167} BIACETO2 = CO23C3CHO : 2.00E-12*0.2*RO2 ; -{168} BIACETOOH + OH = CO23C3CHO + OH : 5.99E-12 ; -{169} BIACETOOH + OH = BIACETO2 : 1.90E-12*EXP(190./TEMP) ; -{170} BIACETOOH + hv = BIACETO + OH : J(J_CH3OOH)+J(J_BIACET) ; -{171} BIACETOH + OH = CO23C3CHO + HO2 : 2.69E-12 ; -{172} BIACETOH + hv = CH3CO3 + HOCH2CO3 : J(J_BIACET) ; -{173} CO23C3CHO + OH = CH3CO3 + CO + CO : 1.23E-11 ; -{174} CO23C3CHO + NO3 = CH3CO3 + CO + CO + HNO3 : KNO3AL*4.0 ; -{175} CH4 + CL = CH3O2 : 6.6E-12*EXP(-1240./TEMP) ; -{176} C3H8 + CL = NC3H7O2 : 1.4E-10*0.59*EXP(-90./TEMP) ; -{177} C3H8 + CL = IC3H7O2 : 1.4E-10*0.43*EXP(75./TEMP) ; -{178} HOCH2CH2O2 + NO = HOCH2CH2O + NO2 : KRO2NO*0.995 ; -{179} HOCH2CH2O2 + NO = ETHOHNO3 : KRO2NO*0.005 ; -{180} HOCH2CH2O = HCHO + HCHO + HO2 : 9.50E+13*EXP(-5988./TEMP) ; -{181} HOCH2CH2O = HO2 + HOCH2CHO : KROPRIM*O2 ; -{182} HOCH2CH2O2 + NO3 = HOCH2CH2O + NO2 : KRO2NO3 ; -{183} HO2 + HOCH2CH2O2 = HYETHO2H : 1.53E-13*EXP(1300./TEMP) ; -{184} HOCH2CH2O2 = HOCH2CH2O : 2.*(KCH3O2*7.8E-14*EXP(1000./TEMP))**(0.5)*RO2*0.6 ; -{185} HOCH2CH2O2 = ETHGLY : 2.*(KCH3O2*7.8E-14*EXP(1000./TEMP))**(0.5)*RO2*0.2 ; -{186} HOCH2CH2O2 = HOCH2CHO : 2.*(KCH3O2*7.8E-14*EXP(1000./TEMP))**(0.5)*RO2*0.2 ; -{187} ETHOHNO3 + OH = HOCH2CHO + NO2 : 8.40E-13 ; -{188} HYETHO2H + hv = HOCH2CH2O + OH : J(J_CH3OOH) ; -{189} HYETHO2H + OH = HOCH2CH2O2 : 1.90E-12*EXP(190./TEMP) ; -{190} HYETHO2H + OH = HOCH2CHO + OH : 1.38E-11 ; -{191} HOCH2CHO + OH = HOCH2CO3 : 1.00E-11*0.800 ; -{192} HOCH2CHO + OH = GLYOX + HO2 : 1.00E-11*0.200 ; -{193} HOCH2CHO + hv = CO + HCHO + HO2 + HO2 : J(J_C3H7CHO_HCO) ; -{194} HOCH2CHO + NO3 = HNO3 + HOCH2CO3 : KNO3AL ; -{195} HOCH2CO3 + NO2 = PHAN : KFPAN ; -{196} PHAN = HOCH2CO3 + NO2 : KBPAN ; -{197} HOCH2CO3 + NO = HCHO + HO2 + NO2 : KAPNO ; -{198} HOCH2CO3 + NO3 = HCHO + HO2 + NO2 : KRO2NO3*1.74 ; -{199} HO2 + HOCH2CO3 = HOCH2CO3H : KAPHO2*0.41 ; -{200} HO2 + HOCH2CO3 = HOCH2CO2H + O3 : KAPHO2*0.15 ; -{201} HOCH2CO3 = HCHO + HO2 : 1.00E-11*0.7*RO2 ; -{202} HOCH2CO3 = HOCH2CO2H : 1.00E-11*0.3*RO2 ; -{203} HOCH2CO2H + OH = HCHO + HO2 : 2.73E-12 ; -{204} HOCH2CO3H + hv = HCHO + HO2 + OH : J(J_CH3OOH) ; -{205} HOCH2CO3H + OH = HOCH2CO3 : 6.19E-12 ; -{206} HYPROPO2 + NO = HYPROPO + NO2 : KRO2NO*0.977 ; -{207} HYPROPO2 + NO = PROPOLNO3 : KRO2NO*0.023 ; -{208} HYPROPO = CH3CHO + HCHO + HO2 : 2.00E+14*EXP(-6410./TEMP) ; -{209} HYPROPO2 + NO3 = HYPROPO + NO2 : KRO2NO3 ; -{210} HO2 + HYPROPO2 = HYPROPO2H : KRO2HO2*0.520 ; -{211} HYPROPO2 = HYPROPO : 8.80E-13*0.6*RO2 ; -{212} HYPROPO2 = PROPGLY : 8.80E-13*0.2*RO2 ; -{213} HYPROPO2 = ACETOL : 8.80E-13*0.2*RO2 ; -{214} OH + PROPOLNO3 = ACETOL + NO2 : 9.16E-13 ; -{215} HYPROPO2H + hv = HYPROPO + OH : J(J_CH3OOH) ; -{216} HYPROPO2H + OH = HYPROPO2 : 1.90E-12*EXP(190./TEMP) ; -{217} HYPROPO2H + OH = ACETOL + OH : 2.44E-11 ; -{218} ACETOL + OH = HO2 + MGLYOX : 1.6E-12*EXP(305./TEMP) ; -{219} ACETOL + hv = CH3CO3 + HCHO + HO2 : J(J_MEK) ; -{220} CH3O2 + HO2 = HCHO : 3.8E-13*EXP(780./TEMP)*(1./(1.+498.*EXP(-1160./TEMP))) ; -{221} CH3CHO + OH = HCOCH2O2 : 4.7E-12*EXP(345./TEMP)*0.05 ; -{222} CH3COCH2O2 + HO2 = CH3COCH2O + OH : 1.36E-13*EXP(1250./TEMP)*0.15 ; -{223} C2H5OH + OH = C2H5O : 3.0E-12*EXP(20./TEMP)*0.05 ; -{224} GLYOOA = GLYOO : KDEC*0.18 ; -{225} GLYOOA = CO + CO + HO2 + OH : KDEC*0.57 ; -{226} GLYOOA = CO + HO2 + HO2 : KDEC*0.125 ; -{227} GLYOOA = HCHO : KDEC*0.125 ; -{228} GLYOX + hv = CO + CO + H2 : J(J_GLYOX_H2) ; -{229} GLYOX + hv = CO + HCHO : J(J_GLYOX_HCHO) ; -{230} GLYOX + hv = CO + CO + HO2 + HO2 : J(J_GLYOX_HCO) ; -{231} GLYOX + OH = HCOCO : 3.1E-12*EXP(340./TEMP) ; -{232} GLYOX + NO3 = HCOCO + HNO3 : KNO3AL ; -{233} HCOCO3 + NO = CO + HO2 + NO2 : KAPNO ; -{234} MGLYOX + hv = CH3CO3 + CO + HO2 : J(J_MGLYOX) ; -{235} MGLYOX + OH = CH3CO3 + CO : 1.9E-12*EXP(575./TEMP) ; -{236} MGLYOX + NO3 = CH3CO3 + CO + HNO3 : KNO3AL*2.4 ; -{237} HCOCO3 + NO2 = CO + HO2 + NO3 : KFPAN ; -{238} HCOCO3 + NO3 = CO + HO2 + NO2 : KRO2NO3*1.74 ; -{239} HCOCO3 + HO2 = HCOCO3H : KAPHO2*0.41 ; -{240} HCOCO3 + HO2 = HCOCO2H + O3 : KAPHO2*0.15 ; -{241} HCOCO3 = CO + HO2 : 1.00E-11*0.7*RO2 ; -{242} HCOCO3 = HCOCO2H : 1.00E-11*0.3*RO2 ; -{243} HCOCO3H + OH = HCOCO3 : 1.58E-11 ; -{244} HCOCO3H + hv = CO + HO2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{245} HCOCO2H + OH = CO + HO2 : 1.23E-11 ; -{246} HMVKAO2 + NO = HMVKAO + NO2 : KRO2NO*0.983 ; -{247} HMVKAO2 + NO = HMVKANO3 : KRO2NO*0.017 ; -{248} HMVKAO = HCHO + HO2 + MGLYOX : KDEC ; -{249} HMVKAO2 + NO3 = HMVKAO + NO2 : KRO2NO3 ; -{250} HMVKAO2 + HO2 = HMVKAOOH : KRO2HO2*0.625 ; -{251} HMVKAO2 = HMVKAO : 2.00E-12*0.6*RO2 ; -{252} HMVKAO2 = HO12CO3C4 : 2.00E-12*0.2*RO2 ; -{253} HMVKAO2 = CO2H3CHO : 2.00E-12*0.2*RO2 ; -{254} HMVKANO3 + OH = CO2H3CHO + NO2 : 2.23E-12 ; -{255} HMVKAOOH + OH = CO2H3CHO + OH : 5.77E-11 ; -{256} HMVKAOOH + hv = HMVKAO + OH : J(J_CH3OOH) ; -{257} HO12CO3C4 + OH = BIACETOH + HO2 : 1.88E-11 ; -{258} HO12CO3C4 + hv = CH3CO3 + HO2 + HOCH2CHO : J(J_MEK) ; -{259} CO2H3CHO + hv = CO + HO2 + HO2 + MGLYOX : J(J_C3H7CHO_HCO) ; -{260} CO2H3CHO + OH = CO2H3CO3 : 2.45E-11 ; -{261} CO2H3CHO + NO3 = CO2H3CO3 + HNO3 : KNO3AL*4.0 ; -{262} CO2H3CO3 + NO = HO2 + MGLYOX + NO2 : KAPNO ; -{263} CO2H3CO3 + NO2 = C4PAN6 : KFPAN ; -{264} C4PAN6 = CO2H3CO3 + NO2 : KBPAN ; -{265} CO2H3CO3 + NO3 = HO2 + MGLYOX + NO2 : KRO2NO3*1.74 ; -{266} CO2H3CO3 + HO2 = CO2H3CO3H : KAPHO2*0.56 ; -{267} CO2H3CO3 = HO2 + MGLYOX : 1.00E-11*RO2 ; -{268} C4PAN6 + OH = CO + MGLYOX + NO2 : 3.74E-12 ; -{269} CO2H3CO3H + OH = CO2H3CO3 : 7.34E-12 ; -{270} CO2H3CO3H + hv = HO2 + MGLYOX + OH : J(J_CH3OOH) ; -{271} CO2H3CO3H + hv = CH3CO3 + HCOCO3H + HO2 : J(J_MEK) ; -{272} GLYOO + SO2 = GLYOX + SO3 : 7.0E-14 ; -{273} CO + GLYOO = GLYOX : 1.2E-15 ; -{274} GLYOO + NO = GLYOX + NO2 : 1.0E-14 ; -{275} GLYOO + NO2 = GLYOX + NO3 : 1.0E-15 ; -{276} GLYOO = GLYOX + H2O2 : 6.0E-18*H2O ; -{277} GLYOO = HCOCO2H : 1.0E-17*H2O ; -{278} HCHO + OH = CO + HO2 : 5.4E-12*EXP(135./TEMP) ; -{279} HCHO + hv = CO + HO2 + HO2 : J(J_HCHO_H) ; -{280} HCHO + hv = CO + H2 : J(J_HCHO_H2) ; -{281} HCHO + NO3 = CO + HNO3 + HO2 : 5.5E-16 ; -{282} CH3CHO + OH = CH3CO3 : 4.7E-12*EXP(345./TEMP)*0.95 ; -{283} CH3CHO + NO3 = CH3CO3 + HNO3 : 1.4E-12*EXP(-1860./TEMP) ; -{284} CH3CO3 + NO = CH3O2 + NO2 : 7.5E-12*EXP(290./TEMP) ; -{285} CH3CO3 + NO2 = PAN : KFPAN ; -{286} PAN = CH3CO3 + NO2 : KBPAN ; -{287} CH3CO3 + NO3 = CH3O2 + NO2 : 4.0E-12 ; -{288} CH3CO3 + HO2 = CH3CO3H : KAPHO2*0.41 ; -{289} CH3CO3 + HO2 = CH3CO2H + O3 : KAPHO2*0.15 ; -{290} CH3CO3 = CH3O2 : 1.00E-11*0.7*RO2 ; -{291} CH3CO3 = CH3CO2H : 1.00E-11*0.3*RO2 ; -{292} OH + PAN = CO + HCHO + NO2 : 3.E-14 ; -{293} CH3CO3H + hv = CH3O2 + OH : J(J_CH3OOH) ; -{294} CH3CO3H + OH = CH3CO3 : 3.70E-12 ; -{295} CH3CHO + hv = CH3O2 + CO + HO2 : J(J_CH3CHO) ; -{296} C2H5CHO + OH = C2H5CO3 : 4.9E-12*EXP(405./TEMP) ; -{297} C2H5CHO + NO3 = C2H5CO3 + HNO3 : 3.24E-12*EXP(-1860./TEMP) ; -{298} C2H5CO3 + NO = C2H5O2 + NO2 : 6.7E-12*EXP(340./TEMP) ; -{299} C2H5CO3 + NO2 = PPN : KFPAN ; -{300} PPN = C2H5CO3 + NO2 : KBPPN ; -{301} C2H5CO3 + NO3 = C2H5O2 + NO2 : KRO2NO3*1.74 ; -{302} C2H5CO3 + HO2 = PERPROACID : KAPHO2*0.41 ; -{303} C2H5CO3 + HO2 = O3 + PROPACID : KAPHO2*0.15 ; -{304} C2H5CO3 = C2H5O2 : 1.00E-11*0.7*RO2 ; -{305} C2H5CO3 = PROPACID : 1.00E-11*0.3*RO2 ; -{306} OH + PPN = CH3CHO + CO + NO2 : 1.27E-12 ; -{307} PERPROACID + hv = C2H5O2 + OH : J(J_CH3OOH) ; -{308} OH + PERPROACID = C2H5CO3 : 4.42E-12 ; -{309} C2H5CHO + hv = C2H5O2 + CO + HO2 : J(J_C2H5CHO) ; -{310} HCOCH2O2 + NO = HCOCH2O + NO2 : KRO2NO ; -{311} HCOCH2O = CO + HCHO + HO2 : KDEC ; -{312} HCOCH2O2 + NO3 = HCOCH2O + NO2 : KRO2NO3 ; -{313} HCOCH2O2 + HO2 = HCOCH2OOH : KRO2HO2*0.387 ; -{314} HCOCH2O2 = HCOCH2O : 2.00E-12*0.6*RO2 ; -{315} HCOCH2O2 = GLYOX : 2.00E-12*0.2*RO2 ; -{316} HCOCH2O2 = HOCH2CHO : 2.00E-12*0.2*RO2 ; -{317} HCOCH2OOH + hv = HCOCH2O + OH : J(J_CH3OOH) ; -{318} HCOCH2OOH + hv = CO + HCHO + HO2 + OH : J(J_C3H7CHO_HCO) ; -{319} HCOCH2OOH + OH = HCOCH2O2 : 1.90E-12*EXP(190./TEMP) ; -{320} HCOCH2OOH + OH = GLYOX + OH : 2.91E-11 ; -{321} CH3COCH3 + hv = CH3CO3 + CH3O2 : J(J_CH3COCH3) ; -{322} CH3COCH3 + OH = CH3COCH2O2 : 8.8E-12*EXP(-1320./TEMP) + 1.7E-14*EXP(423./TEMP) ; -{323} CH3COCH2O2 + NO = CH3COCH2O + NO2 : KRO2NO ; -{324} CH3COCH2O = CH3CO3 + HCHO : KDEC ; -{325} CH3COCH2O2 + NO3 = CH3COCH2O + NO2 : KRO2NO3 ; -{326} CH3COCH2O2 + HO2 = HYPERACET : 1.36E-13*EXP(1250./TEMP)*0.85 ; -{327} CH3COCH2O2 = CH3COCH2O : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.6 ; -{328} CH3COCH2O2 = MGLYOX : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; -{329} CH3COCH2O2 = ACETOL : 2.*(K298CH3O2*8.0E-12)**(0.5)*RO2*0.2 ; -{330} HYPERACET + OH = CH3COCH2O2 : 1.90E-12*EXP(190./TEMP) ; -{331} HYPERACET + OH = MGLYOX + OH : 8.39E-12 ; -{332} HYPERACET + hv = CH3COCH2O + OH : J(J_CH3OOH) ; -{333} HYPERACET + hv = CH3CO3 + HCHO + OH : J(J_MEK) ; -{334} CHOC3COCO3 + NO = CHOC3COO2 + NO2 : KAPNO ; -{335} CHOC3COO2 + NO = CHOC3COO + NO2 : KRO2NO ; -{336} CHOC3COO = HCHO + HCOCH2CO3 : KDEC ; -{337} CHOC3COCO3 + NO2 = CHOC3COPAN : KFPAN ; -{338} CHOC3COPAN = CHOC3COCO3 + NO2 : KBPAN ; -{339} CHOC3COCO3 + NO3 = CHOC3COO2 + NO2 : KRO2NO3*1.74 ; -{340} CHOC3COCO3 + HO2 = CHOC3COOOH : KAPHO2*0.56 ; -{341} CHOC3COCO3 = CHOC3COO2 : 1.00E-11*RO2 ; -{342} CHOC3COO2 + NO3 = CHOC3COO + NO2 : KRO2NO3 ; -{343} CHOC3COO2 + HO2 = C413COOOH : KRO2HO2*0.625 ; -{344} CHOC3COO2 = CHOC3COO : 2.00E-12*RO2 ; -{345} CHOC3COPAN + OH = C4CODIAL + CO + NO2 : 7.19E-11 ; -{346} CHOC3COOOH + OH = CHOC3COCO3 : 7.55E-11 ; -{347} CHOC3COOOH + hv = CHOC3COO2 + OH : J(J_CH3OOH)+J(J_MEK)+J(J_C3H7CHO_HCO) ; -{348} C413COOOH + OH = CHOC3COO2 : 8.33E-11 ; -{349} C413COOOH + hv = CHOC3COO + OH : J(J_CH3OOH)+J(J_MEK)+J(J_C3H7CHO_HCO) ; -{350} C312COCO3 + NO = CHOCOCH2O2 + NO2 : KAPNO ; -{351} CHOCOCH2O2 + NO = CHOCOCH2O + NO2 : KRO2NO ; -{352} CHOCOCH2O = HCHO + HCOCO : KDEC ; -{353} C312COCO3 + NO2 = C312COPAN : KFPAN ; -{354} C312COPAN = C312COCO3 + NO2 : KBPAN ; -{355} C312COCO3 + NO3 = CHOCOCH2O2 + NO2 : KRO2NO3*1.74 ; -{356} C312COCO3 + HO2 = C312COCO3H : KAPHO2*0.56 ; -{357} C312COCO3 = CHOCOCH2O2 : 1.00E-11*RO2 ; -{358} CHOCOCH2O2 + NO3 = CHOCOCH2O + NO2 : KRO2NO3 ; -{359} CHOCOCH2O2 + HO2 = ALCOCH2OOH : KRO2HO2*0.520 ; -{360} CHOCOCH2O2 = CHOCOCH2O : 2.00E-12*RO2 ; -{361} C312COPAN + OH = C33CO + CO + NO2 : 1.27E-11 ; -{362} C312COCO3H + OH = C312COCO3 : 1.63E-11 ; -{363} C312COCO3H + hv = CHOCOCH2O2 + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -{364} ALCOCH2OOH + OH = CHOCOCH2O2 : 2.41E-11 ; -{365} ALCOCH2OOH + hv = CHOCOCH2O + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -{366} CH3OH + OH = HCHO + HO2 : 2.85E-12*EXP(-345./TEMP) ; -{367} C2H5OH + OH = CH3CHO + HO2 : 3.0E-12*EXP(20./TEMP)*0.9 ; -{368} C2H5OH + OH = HOCH2CH2O2 : 3.0E-12*EXP(20./TEMP)*0.05 ; -{369} NPROPOL + OH = C2H5CHO + HO2 : 4.6E-12*EXP(70./TEMP)*0.494 ; -{370} NPROPOL + OH = HYPROPO2 : 4.6E-12*EXP(70./TEMP)*0.443 ; -{371} IPROPOL + OH = CH3COCH3 + HO2 : 2.6E-12*EXP(200./TEMP)*0.861 ; -{372} IPROPOL + OH = IPROPOLO2 : 2.6E-12*EXP(200./TEMP)*0.139 ; -{373} IPROPOLO2 + NO = IPROPOLO + NO2 : KRO2NO*0.991 ; -{374} IPROPOLO2 + NO = PROLNO3 : KRO2NO*0.009 ; -{375} IPROPOLO = CH3CHO + HCHO + HO2 : 2.00E+14*EXP(-5505./TEMP) ; -{376} IPROPOLO2 + NO3 = IPROPOLO + NO2 : KRO2NO3 ; -{377} HO2 + IPROPOLO2 = IPROPOLO2H : KRO2HO2*0.520 ; -{378} IPROPOLO2 = IPROPOLO : 2.00E-12*0.6*RO2 ; -{379} IPROPOLO2 = CH3CHOHCHO : 2.00E-12*0.2*RO2 ; -{380} IPROPOLO2 = PROPGLY : 2.00E-12*0.2*RO2 ; -{381} OH + PROLNO3 = CH3CHOHCHO + NO2 : 1.71E-12 ; -{382} IPROPOLO2H + OH = IPROPOLO2 : 1.90E-12*EXP(190./TEMP) ; -{383} IPROPOLO2H + OH = CH3CHOHCHO + OH : 1.83E-11 ; -{384} IPROPOLO2H + hv = IPROPOLO + OH : J(J_CH3OOH) ; -{385} CH3CHOHCHO + OH = CH3CHOHCO3 : 1.7E-11 ; -{386} CH3CHOHCHO + hv = CH3CHO + CO + HO2 + HO2 : J(J_IPRCHO) ; -{387} CH3CHOHCHO + NO3 = CH3CHOHCO3 + HNO3 : KNO3AL*2.4 ; -{388} CH3CHOHCO3 + NO = CH3CHO + HO2 + NO2 : KAPNO ; -{389} CH3CHOHCO3 + NO2 = IPROPOLPAN : KFPAN ; -{390} IPROPOLPAN = CH3CHOHCO3 + NO2 : KBPAN ; -{391} CH3CHOHCO3 + NO3 = CH3CHO + HO2 + NO2 : KRO2NO3*1.74 ; -{392} CH3CHOHCO3 + HO2 = IPROPOLPER : KAPHO2*0.56 ; -{393} CH3CHOHCO3 = CH3CHO + HO2 : 1.00E-11*RO2 ; -{394} IPROPOLPAN + OH = CH3CHO + CO + NO2 : 2.34E-12 ; -{395} IPROPOLPER + OH = CH3CHOHCO3 : 9.34E-12 ; -{396} IPROPOLPER + hv = CH3CHO + HO2 + OH : J(J_CH3OOH) ; -{397} C4CODIAL + hv = CHOCOCH2O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -{398} C4CODIAL + hv = CO + HCOCH2CO3 + HO2 : J(J_MGLYOX) ; -{399} C4CODIAL + OH = C312COCO3 : 3.39E-11 ; -{400} C4CODIAL + NO3 = C312COCO3 + HNO3 : 2.*KNO3AL*4.0 ; -{401} ETHGLY + OH = HO2 + HOCH2CHO : 1.45E-11 ; -{402} OH + PROPGLY = CH3CHOHCHO + HO2 : 2.10E-11*0.387 ; -{403} OH + PROPGLY = ACETOL + HO2 : 2.10E-11*0.613 ; -{404} CH3CO2H + OH = CH3O2 : 8.00E-13 ; -{405} OH + PROPACID = C2H5O2 : 1.2E-12 ; -{406} H1CO23CHO + OH = CO + CO + HOCH2CO3 : 1.44E-11 ; -{407} H1CO23CHO + hv = CO + CO + HO2 + HOCH2CO3 : J(J_MGLYOX)+J(J_BIACET) ; -# note that branching ratios are adjusted to allow for the -# APINENE reaction(s) in PRAM -{408.} APINENE + OH = APINAO2 : 1.2D-11*EXP(440/TEMP)*0.558 ; -{409.} APINENE + OH = APINBO2 : 1.2D-11*EXP(440/TEMP)*0.344 ; -{410.} APINENE + OH = APINCO2 : 1.2D-11*EXP(440/TEMP)*0.073 ; -{411} APINAO2 + NO = APINAO + NO2 : KRO2NO*0.770 ; -{412} APINAO2 + NO = APINANO3 : KRO2NO*0.230 ; -{413} APINAO = HO2 + PINAL : KDEC ; -{414} APINAO2 + NO3 = APINAO + NO2 : KRO2NO3 ; -{415} APINAO2 + HO2 = APINAOOH : KRO2HO2*0.914 ; -{416} APINAO2 = APINAO : 9.20E-14*RO2*0.7 ; -{417} APINAO2 = APINBOH : 9.20E-14*RO2*0.3 ; -{418} APINANO3 + OH = NO2 + PINAL : 5.50E-12 ; -{419} APINAOOH + hv = APINAO + OH : J(J_CH3OOH) ; -{420} APINAOOH + OH = APINAO2 : 1.83E-11 ; -{421} PINAL + hv = C96O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -{422} OH + PINAL = C96CO3 : 5.2E-12*EXP(600./TEMP)*0.772 ; -{423} OH + PINAL = PINALO2 : 5.2E-12*EXP(600./TEMP)*0.228 ; -{424} NO3 + PINAL = C96CO3 + HNO3 : 2.0E-14 ; -{425} C96CO3 + NO = C96O2 + NO2 : KAPNO ; -{426} C96O2 + NO = C96O + NO2 : KRO2NO*0.843 ; -{427} C96O2 + NO = C96NO3 : KRO2NO*0.157 ; -{428} C96O = C97O2 : 4.20E+10*EXP(-3523./TEMP) ; -{429} C97O2 + NO = C97O + NO2 : KRO2NO ; -{430} C97O = C98O2 : KDEC ; -{431} C98O2 + NO = C98O + NO2 : KRO2NO*0.882 ; -{432} C98O2 + NO = C98NO3 : KRO2NO*0.118 ; -{433} C98O = C614O2 + CH3COCH3 : KDEC ; -{434} C614O2 + NO = C614O + NO2 : KRO2NO*0.902 ; -{435} C614O2 + NO = C614NO3 : KRO2NO*0.098 ; -{436} C614O = CO23C4CHO + HCHO + HO2 : KDEC ; -{437} NO + PINALO2 = NO2 + PINALO : KRO2NO*0.950 ; -{438} NO + PINALO2 = PINALNO3 : KRO2NO*0.050 ; -{439} PINALO = C106O2 : KDEC ; -{440} C106O2 + NO = C106O + NO2 : KRO2NO*0.875 ; -{441} C106O2 + NO = C106NO3 : KRO2NO*0.125 ; -{442} C106O = C716O2 + CH3COCH3 : KDEC ; -{443} C716O2 + NO = C716O + NO2 : KRO2NO ; -{444} C716O = CH3CO3 + CO13C4CHO : KDEC ; -{445} C96CO3 + NO3 = C96O2 + NO2 : KRO2NO3*1.74 ; -{446} C96CO3 + NO2 = C10PAN2 : KFPAN ; -{447} C10PAN2 = C96CO3 + NO2 : KBPAN ; -{448} C96CO3 + HO2 = PERPINONIC : KAPHO2*0.41 ; -{449} C96CO3 + HO2 = O3 + PINONIC : KAPHO2*0.15 ; -{450} C96CO3 = C96O2 : 1.00E-11*0.7*RO2 ; -{451} C96CO3 = PINONIC : 1.00E-11*0.3*RO2 ; -{452} C96O2 + NO3 = C96O + NO2 : KRO2NO3 ; -{453} C96O2 + HO2 = C96OOH : KRO2HO2*0.890 ; -{454} C96O2 = C96O : 1.30E-12*0.6*RO2 ; -{455} C96O2 = C96OH : 1.30E-12*0.2*RO2 ; -{456} C96O2 = NORPINAL : 1.30E-12*0.2*RO2 ; -{457} C97O2 + NO3 = C97O + NO2 : KRO2NO3 ; -{458} C97O2 + HO2 = C97OOH : KRO2HO2*0.890 ; -{459} C97O2 = C97O : 6.70E-15*0.7*RO2 ; -{460} C97O2 = C97OH : 6.70E-15*0.3*RO2 ; -{461} C98O2 + NO3 = C98O + NO2 : KRO2NO3 ; -{462} C98O2 + HO2 = C98OOH : KRO2HO2*0.890 ; -{463} C98O2 = C98O : 6.70E-15*0.7*RO2 ; -{464} C98O2 = C98OH : 6.70E-15*0.3*RO2 ; -{465} C614O2 + NO3 = C614O + NO2 : KRO2NO3 ; -{466} C614O2 + HO2 = C614OOH : KRO2HO2*0.770 ; -{467} C614O2 = C614O : 8.80E-13*0.6*RO2 ; -{468} C614O2 = C614OH : 8.80E-13*0.2*RO2 ; -{469} C614O2 = C614CO : 8.80E-13*0.2*RO2 ; -{470} NO3 + PINALO2 = NO2 + PINALO : KRO2NO3 ; -{471} HO2 + PINALO2 = PINALOOH : KRO2HO2*0.914 ; -{472} PINALO2 = PINALO : 6.70E-15*0.7*RO2 ; -{473} PINALO2 = PINALOH : 6.70E-15*0.3*RO2 ; -{474} C106O2 + NO3 = C106O + NO2 : KRO2NO3 ; -{475} C106O2 + HO2 = C106OOH : KRO2HO2*0.914 ; -{476} C106O2 = C106O : 6.70E-15*0.7*RO2 ; -{477} C106O2 = C106OH : 6.70E-15*0.3*RO2 ; -{478} C716O2 + NO3 = C716O + NO2 : KRO2NO3 ; -{479} C716O2 + HO2 = C716OOH : KRO2HO2*0.820 ; -{480} C716O2 = C716O : 8.80E-13*0.6*RO2 ; -{481} C716O2 = C716OH : 8.80E-13*0.2*RO2 ; -{482} C716O2 = CO235C6CHO : 8.80E-13*0.2*RO2 ; -{483} C96NO3 + hv = C96O + NO2 : J(J_NC3H7NO3)+J(J_MEK) ; -{484} C96NO3 + OH = NO2 + NORPINAL : 2.88E-12 ; -{485} C98NO3 + hv = C98O + NO2 : J(J_TC4H9NO3)+J(J_BIACET) ; -{486} C98NO3 + OH = C614CO + CH3COCH3 + NO2 : 5.37E-12 ; -{487} C614NO3 + hv = C614O + NO2 : J(J_BIACET) ; -{488} C614NO3 + OH = C614CO + NO2 : 71.11E-12 ; -{489} PINALNO3 + hv = NO2 + PINALO : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -{490} OH + PINALNO3 = CH3COCH3 + CO235C6CHO + NO2 : 2.25E-11 ; -{491} C106NO3 + hv = C106O + NO2 : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -{492} C106NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 7.03E-11 ; -{493} C10PAN2 + OH = CO + NO2 + NORPINAL : 3.66E-12 ; -{494} PERPINONIC + hv = C96O2 + OH : J(J_CH3OOH)+J(J_MEK) ; -{495} OH + PERPINONIC = C96CO3 : 9.73E-12 ; -{496} C96OOH + hv = C96O + OH : J(J_CH3OOH)+J(J_MEK) ; -{497} C96OOH + OH = C96O2 : 1.90E-12*EXP(190./TEMP) ; -{498} C96OOH + OH = NORPINAL + OH : 1.30E-11 ; -{499} C97OOH + hv = C97O + OH : J(J_CH3OOH)+J(J_MEK) ; -{500} C97OOH + OH = C97O2 : 1.05E-11 ; -{501} C98OOH + hv = C98O + OH : J(J_CH3OOH)+J(J_BIACET) ; -{502} C98OOH + OH = C98O2 : 2.05E-11 ; -{503} C614OOH + hv = C614O + OH : J(J_CH3OOH)+J(J_BIACET) ; -{504} C614OOH + OH = C614CO + OH : 8.69E-11 ; -{505} PINALOOH + hv = OH + PINALO : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{506} OH + PINALOOH = PINALO2 : 2.75E-11 ; -{507} C106OOH + hv = C106O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{508} C106OOH + OH = C106O2 : 8.01E-11 ; -{509} C716OOH + hv = C716O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{510} C716OOH + OH = CO235C6CHO + OH : 1.20E-10 ; -{511} PINONIC + hv = C96O2 + HO2 : J(J_MEK) ; -{512} OH + PINONIC = C96O2 : 6.65E-12 ; -{513} C96OH + hv = C96O + HO2 : J(J_MEK) ; -{514} C96OH + OH = HO2 + NORPINAL : 7.67E-12 ; -{515} C97OH + hv = C97O + HO2 : J(J_MEK) ; -{516} C97OH + OH = C97O : 7.20E-12 ; -{517} C98OH + hv = C98O + HO2 : J(J_BIACET) ; -{518} C98OH + OH = C98O : 1.69E-11 ; -{519} C614OH + hv = C614O + HO2 : J(J_BIACET) ; -{520} C614OH + OH = C614CO + HO2 : 3.78E-11 ; -{521} PINALOH + hv = HO2 + PINALO : J(J_MEK) ; -{522} OH + PINALOH = PINALO : 2.41E-11 ; -{523} C106OH + hv = C106O + HO2 : J(J_C3H7CHO_HCO) ; -{524} C106OH + OH = C106O : 7.66E-11 ; -{525} C716OH + hv = CO + H3C25C6O2 + HO2 : J(J_C3H7CHO_HCO) ; -{526} C716OH + OH = CO235C6CHO + HO2 : 8.92E-11*0.232 ; -{527} C716OH + OH = H3C25C6CO3 : 8.92E-11*0.768 ; -{528} C716OH + NO3 = H3C25C6CO3 + HNO3 : KNO3AL*5.5 ; -{529} H3C25C6CO3 + NO = H3C25C6O2 + NO2 : KAPNO ; -{530} H3C25C6O2 + NO = H3C25C6O + NO2 : KRO2NO ; -{531} H3C25C6O = H3C2C4CO3 + HCHO : KDEC ; -{532} H3C2C4CO3 + NO = HMVKAO2 + NO2 : KAPNO ; -{533} H3C2C4CO3 + NO3 = HMVKAO2 + NO2 : KRO2NO3*1.74 ; -{534} H3C2C4CO3 + NO2 = H3C2C4PAN : KFPAN ; -{535} H3C2C4PAN = H3C2C4CO3 + NO2 : KBPAN ; -{536} H3C2C4CO3 + HO2 = H3C2C4CO3H : KAPHO2*0.41 ; -{537} H3C2C4CO3 + HO2 = H3C2C4CO2H + O3 : KAPHO2*0.15 ; -{538} H3C2C4CO3 = HMVKAO2 : 1.00E-11*RO2*0.7 ; -{539} H3C2C4CO3 = H3C2C4CO2H : 1.00E-11*RO2*0.3 ; -{540} H3C25C6PAN + OH = CO + H3C25C5CHO + NO2 : 2.29E-11 ; -{541} H3C25CCO3H + hv = H3C25C6O2 + OH : J(J_CH3OOH)+J(J_MEK)*2. ; -{542} H3C25CCO3H + OH = H3C25C6CO3 : 2.70E-11 ; -{543} H3C25CCO2H + hv = H3C25C6O2 + HO2 : J(J_MEK)*2. ; -{544} H3C25CCO2H + OH = H3C25C6O2 : 2.39E-11 ; -{545} H3C25C6OOH + hv = H3C25C6O + OH : J(J_CH3OOH)+J(J_MEK)*2. ; -{546} H3C25C6OOH + OH = H3C25C5CHO + OH : 3.23E-11 ; -{547} H3C25C6OH + hv = HMVKAO2 + HOCH2CO3 : J(J_MEK)*2. ; -{548} H3C25C6OH + OH = C614CO + HO2 : 2.54E-11*0.890 ; -{549} H3C25C6OH + OH = H3C25C5CHO + HO2 : 2.54E-11*0.110 ; -{550} H3C25C5CHO + hv = CO + H3C2C4CO3 + HO2 : J(J_MGLYOX) ; -{551} H3C25C5CHO + OH = CO + H3C2C4CO3 : 3.55E-11 ; -{552} H3C2C4PAN + OH = CO + CO2H3CHO + NO2 : 7.60E-12 ; -{553} H3C2C4CO3H + hv = HMVKAO2 + OH : J(J_CH3OOH)+J(J_MEK) ; -{554} H3C2C4CO3H + OH = H3C2C4CO3 : 2.65E-11 ; -{555} H3C2C4CO2H + hv = HMVKAO2 + HO2 : J(J_MEK) ; -{556} H3C2C4CO2H + OH = HMVKAO2 : 2.34E-11 ; -{557} H3C25C6CO3 + NO3 = H3C25C6O2 + NO2 : KRO2NO3*1.74 ; -{558} H3C25C6CO3 + NO2 = H3C25C6PAN : KFPAN ; -{559} H3C25C6PAN = H3C25C6CO3 + NO2 : KBPAN ; -{560} H3C25C6CO3 + HO2 = H3C25CCO3H : KAPHO2*0.41 ; -{561} H3C25C6CO3 + HO2 = H3C25CCO2H + O3 : KAPHO2*0.15 ; -{562} H3C25C6CO3 = H3C25C6O2 : 1.00E-11*RO2*0.7 ; -{563} H3C25C6CO3 = H3C25CCO2H : 1.00E-11*RO2*0.3 ; -{564} H3C25C6O2 + NO3 = H3C25C6O + NO2 : KRO2NO3 ; -{565} H3C25C6O2 + HO2 = H3C25C6OOH : KRO2HO2*0.770 ; -{566} H3C25C6O2 = H3C25C6O : 2.00E-12*RO2*0.6 ; -{567} H3C25C6O2 = H3C25C6OH : 2.00E-12*RO2*0.2 ; -{568} H3C25C6O2 = H3C25C5CHO : 2.00E-12*RO2*0.2 ; -{569} NORPINAL + hv = C85O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -{570} NORPINAL + OH = C85CO3 : 2.64E-11 ; -{571} NO3 + NORPINAL = C85CO3 + HNO3 : KNO3AL*8.5 ; -{572} C85CO3 + NO = C85O2 + NO2 : KAPNO ; -{573} C85O2 + NO = C85O + NO2 : KRO2NO ; -{574} C85O = C86O2 : KDEC ; -{575} C86O2 + NO = C86O + NO2 : KRO2NO ; -{576} C86O = C511O2 + CH3COCH3 : KDEC ; -{577} C511O2 + NO = C511O + NO2 : KRO2NO ; -{578} C511O = CH3CO3 + HCOCH2CHO : KDEC ; -{579} C614CO + hv = BIACETO2 + HOCH2CO3 : J(J_MEK) ; -{580} C614CO + OH = CO235C5CHO + HO2 : 3.22E-12 ; -{581} CO235C5CHO + hv = CO + CO23C4CO3 + HO2 : J(J_MGLYOX) ; -{582} CO235C5CHO + OH = CO + CO23C4CO3 : 1.33E-11 ; -{583} CO235C5CHO + NO3 = CO + CO23C4CO3 + HNO3 : KNO3AL*5.5 ; -{584} CO235C6CHO + hv = CH3CO3 + CHOC3COCO3 : J(J_BIACET) ; -{585} CO235C6CHO + OH = CO235C6CO3 : 6.70E-11 ; -{586} CO235C6CHO + NO3 = CO235C6CO3 + HNO3 : KNO3AL*5.5 ; -{587} CO235C6CO3 + NO = CO235C6O2 + NO2 : KAPNO ; -{588} CO235C6O2 + NO = CO235C6O + NO2 : KRO2NO ; -{589} CO235C6O = CO23C4CO3 + HCHO : KDEC ; -{590} C85CO3 + NO3 = C85O2 + NO2 : KRO2NO3*1.74 ; -{591} C85CO3 + NO2 = C9PAN2 : KFPAN ; -{592} C9PAN2 = C85CO3 + NO2 : KBPAN ; -{593} C85CO3 + HO2 = C85CO3H : KAPHO2*0.56 ; -{594} C85CO3 = C85O2 : 1.00E-11*RO2 ; -{595} C85O2 + NO3 = C85O + NO2 : KRO2NO3 ; -{596} C85O2 + HO2 = C85OOH : KRO2HO2*0.859 ; -{597} C85O2 = C85O : 6.70E-15*RO2 ; -{598} C86O2 + NO3 = C86O + NO2 : KRO2NO3 ; -{599} C86O2 + HO2 = C86OOH : KRO2HO2*0.859 ; -{600} C86O2 = C86O : 6.70E-15*RO2 ; -{601} C511O2 + NO3 = C511O + NO2 : KRO2NO3 ; -{602} C511O2 + HO2 = C511OOH : KRO2HO2*0.706 ; -{603} C511O2 = C511O : 8.80E-13*RO2 ; -{604} CO235C6CO3 + NO3 = CO235C6O2 + NO2 : KRO2NO3*1.74 ; -{605} CO235C6CO3 + NO2 = C7PAN3 : KFPAN ; -{606} C7PAN3 = CO235C6CO3 + NO2 : KBPAN ; -{607} CO235C6CO3 + HO2 = C235C6CO3H : KAPHO2*0.56 ; -{608} CO235C6CO3 = CO235C6O2 : 1.00E-11*RO2 ; -{609} CO235C6O2 + NO3 = CO235C6O + NO2 : KRO2NO3 ; -{610} CO235C6O2 + HO2 = CO235C6OOH : KRO2HO2*0.770 ; -{611} CO235C6O2 = CO235C6O : 2.00E-12*RO2 ; -{612} C9PAN2 + OH = C85OOH + CO + NO2 : 6.60E-12 ; -{613} C85CO3H + hv = C85O2 + OH : J(J_CH3OOH)+J(J_MEK) ; -{614} C85CO3H + OH = C85CO3 : 1.02E-11 ; -{615} C85OOH + hv = C85O + OH : J(J_CH3OOH)+J(J_MEK) ; -{616} C85OOH + OH = C85O2 : 1.29E-11 ; -{617} C86OOH + hv = C86O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{618} C86OOH + OH = C86O2 : 3.45E-11 ; -{619} C511OOH + hv = C511O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{620} C511OOH + OH = C511O2 : 7.49E-11 ; -{621} C7PAN3 + OH = CO + CO235C5CHO + NO2 : 8.83E-13 ; -{622} C235C6CO3H + hv = CO235C6O2 + OH : J(J_CH3OOH)+J(J_BIACET) ; -{623} C235C6CO3H + OH = CO235C6CO3 : 4.75E-12 ; -{624} CO235C6OOH + hv = CO235C6O + OH : J(J_CH3OOH)+J(J_BIACET) ; -{625} CO235C6OOH + OH = CO235C6O2 : 1.01E-11 ; -{626} CO13C4CHO + hv = CHOC3COO2 + CO + HO2 : J(J_C3H7CHO_HCO)*2. ; -{627} CO13C4CHO + OH = CHOC3COCO3 : 1.33E-10 ; -{628} CO13C4CHO + NO3 = CHOC3COCO3 + HNO3 : 2.*KNO3AL*5.5 ; -{629} APINBO2 + NO = APINBO + NO2 : KRO2NO*0.770 ; -{630} APINBO2 + NO = APINBNO3 : KRO2NO*0.230 ; -{631} APINBO = HO2 + PINAL : KDEC ; -{632} APINBO2 + NO3 = APINBO + NO2 : KRO2NO3 ; -{633} APINBO2 + HO2 = APINBOOH : KRO2HO2*0.914 ; -{634} APINBO2 = APINBO : 8.80E-13*RO2*0.6 ; -{635} APINBO2 = APINBOH : 8.80E-13*RO2*0.2 ; -{636} APINBO2 = APINBCO : 8.80E-13*RO2*0.2 ; -{637} APINBNO3 + OH = APINBCO + NO2 : 3.64E-12 ; -{638} APINBOOH + hv = APINBO + OH : J(J_CH3OOH) ; -{639} APINBOOH + OH = APINBCO + OH : 3.28E-11 ; -{640} APINBOH + OH = APINBCO + HO2 : 1.49E-11 ; -{641} APINBCO + OH = C96CO3 : 8.18E-12 ; -{642} APINENE + NO3 = NAPINAO2 : 1.2E-12*EXP(490./TEMP)*0.65 ; -{643} APINENE + NO3 = NAPINBO2 : 1.2E-12*EXP(490./TEMP)*0.35 ; -{644} NAPINAO2 + NO = NAPINAO + NO2 : KRO2NO ; -{645} NAPINAO = NO2 + PINAL : KDEC ; -{646} NAPINAO2 + NO3 = NAPINAO + NO2 : KRO2NO3 ; -{647} HO2 + NAPINAO2 = NAPINAOOH : KRO2HO2*0.914 ; -{648} NAPINAO2 = NAPINAO : 6.70E-15*0.9*RO2 ; -{649} NAPINAO2 = APINBNO3 : 6.70E-15*0.1*RO2 ; -{650} NAPINAOOH + hv = NAPINAO + OH : J(J_CH3OOH) ; -{651} NAPINAOOH + OH = NAPINAO2 : 6.87E-12 ; -{652} NAPINBO2 + NO = NAPINBO + NO2 : KRO2NO ; -{653} NAPINBO = NO2 + PINAL : 4.00E+05 ; -{654} NAPINBO = HO2 + NC101CO : KROSEC*O2 ; -{655} NAPINBO2 + NO3 = NAPINBO + NO2 : KRO2NO3 ; -{656} HO2 + NAPINBO2 = NAPINBOOH : KRO2HO2*0.914 ; -{657} NAPINBO2 = NAPINBO : 2.50E-13*0.8*RO2 ; -{658} NAPINBO2 = APINANO3 : 2.50E-13*0.1*RO2 ; -{659} NAPINBO2 = NC101CO : 2.50E-13*0.1*RO2 ; -{660} NAPINBOOH + hv = NAPINBO + OH : J(J_CH3OOH) ; -{661} NAPINBOOH + OH = NAPINBO2 : 1.90E-12*EXP(190./TEMP) ; -{662} NAPINBOOH + OH = NC101CO + OH : 1.23E-11 ; -{663} NC101CO + hv = C96CO3 + NO2 : J(J_TC4H9NO3) ; -{664} NC101CO + OH = NC101O2 : 5.55E-12 ; -{665} NC101O2 + NO = NC101O + NO2 : KRO2NO ; -{666} NC101O = NC102O2 : KDEC ; -{667} NC102O2 + NO = NC102O + NO2 : KRO2NO ; -{668} NC102O = CH3COCH3 + NC71O2 : KDEC ; -{669} NC71O2 + NO = NC71O + NO2 : KRO2NO ; -{670} NC71O = CO235C6CHO + NO2 : 4.00E+04 ; -{671} NC71O = HO2 + NC71CO : KROSEC*O2 ; -{672} NC101O2 + NO3 = NC101O + NO2 : KRO2NO3 ; -{673} HO2 + NC101O2 = NC101OOH : KRO2HO2*0.914 ; -{674} NC101O2 = NC101O : 6.70E-15*RO2 ; -{675} NC102O2 + NO3 = NC102O + NO2 : KRO2NO3 ; -{676} HO2 + NC102O2 = NC102OOH : KRO2HO2*0.914 ; -{677} NC102O2 = NC102O : 6.70E-15*RO2 ; -{678} NC71O2 + NO3 = NC71O + NO2 : KRO2NO3 ; -{679} HO2 + NC71O2 = NC71OOH : KRO2HO2*0.820 ; -{680} NC71O2 = NC71O : 2.50E-13*RO2 ; -{681} NC101OOH + hv = NC101O + OH : J(J_CH3OOH) ; -{682} NC101OOH + OH = NC101O2 : 5.94E-12 ; -{683} NC102OOH + hv = NC102O + OH : J(J_CH3OOH) ; -{684} NC102OOH + OH = NC102O2 : 8.03E-12 ; -{685} NC71OOH + hv = NC71O + OH : J(J_CH3OOH) ; -{686} NC71OOH + OH = NC71O2 : 3.25E-11 ; -{687} NC71CO + hv = CO235C6CO3 + NO2 : J(J_TC4H9NO3) ; -{688} NC71CO + OH = NC72O2 : 1.25E-12 ; -{689} NC72O2 + NO = NC72O + NO2 : KRO2NO ; -{690} NC72O = NC61CO3 : KDEC ; -{691} NC61CO3 + NO = CO235C5CHO + NO2 + NO2 : KAPNO ; -{692} NC72O2 + NO3 = NC72O + NO2 : KRO2NO3 ; -{693} HO2 + NC72O2 = NC72OOH : KRO2HO2*0.820 ; -{694} NC72O2 = NC72O : 8.80E-13*RO2 ; -{695} NC61CO3 + NO3 = CO235C5CHO + NO2 + NO2 : KRO2NO3*1.74 ; -{696} NC61CO3 + NO2 = NC6PAN1 : KFPAN ; -{697} NC6PAN1 = NC61CO3 + NO2 : KBPAN ; -{698} HO2 + NC61CO3 = NC61CO3H : KAPHO2*0.56 ; -{699} NC61CO3 = CO235C5CHO + NO2 : 1.00E-11*RO2 ; -{700} NC72OOH + hv = NC72O + OH : J(J_CH3OOH) ; -{701} NC72OOH + OH = NC72O2 : 1.85E-11 ; -{702} NC6PAN1 + OH = CO + CO235C5CHO + NO2 + NO2 : 1.32E-11 ; -{703} NC61CO3H + hv = CO235C5CHO + NO2 + OH : J(J_CH3OOH) ; -{704} NC61CO3H + OH = NC61CO3 : 1.68E-11 ; -{705} APINCO2 + NO = APINCO + NO2 : KRO2NO*0.875 ; -{706} APINCO2 + NO = APINCNO3 : KRO2NO*0.125 ; -{707} APINCO = C720O2 + CH3COCH3 : KDEC ; -{708} APINCO2 + NO3 = APINCO + NO2 : KRO2NO3 ; -{709} APINCO2 + HO2 = APINCOOH : KRO2HO2*0.914 ; -{710} APINCO2 = APINCO : 6.70E-15*RO2*0.7 ; -{711} APINCO2 = APINCOH : 6.70E-15*RO2*0.3 ; -{712} APINCNO3 + hv = APINCO + NO2 : J(J_TC4H9NO3) ; -{713} APINCNO3 + OH = CH3COCH3 + HCC7CO + NO2 : 9.87E-11 ; -{714} APINCOOH + hv = APINCO + OH : J(J_CH3OOH) ; -{715} APINCOOH + OH = APINCO2 : 1.03E-10 ; -{716} APINCOH + OH = APINCO : 9.91E-11 ; -{717} C720O2 + NO = C720O + NO2 : KRO2NO*0.722 ; -{718} C720O2 + NO = C720NO3 : KRO2NO*0.278 ; -{719} C720O = HCC7CO + HO2 : KROSEC*O2 ; -{720} C720O2 + NO3 = C720O + NO2 : KRO2NO3 ; -{721} C720O2 + HO2 = C720OOH : KRO2HO2*0.820 ; -{722} C720O2 = C720O : 2.50E-13*RO2*0.6 ; -{723} C720O2 = C720OH : 2.50E-13*RO2*0.2 ; -{724} C720O2 = HCC7CO : 2.50E-13*RO2*0.2 ; -{725} C720NO3 + hv = C720O + NO2 : J(J_IC3H7NO3) ; -{726} C720NO3 + OH = HCC7CO + NO2 : 9.60E-11 ; -{727} C720OOH + hv = C720O + OH : J(J_CH3OOH) ; -{728} C720OOH + OH = HCC7CO + OH : 1.27E-10 ; -{729} C720OH + OH = HCC7CO + HO2 : 1.09E-10 ; -{730} HCC7CO + OH = C719O2 : 1.19E-10 ; -{731} C719O2 + NO = C719O + NO2 : KRO2NO*0.958 ; -{732} C719O2 + NO = C719NO3 : KRO2NO*0.042 ; -{733} C719O = C716OH + HO2 : KDEC ; -{734} C719O2 + NO3 = C719O + NO2 : KRO2NO3 ; -{735} C719O2 + HO2 = C719OOH : KRO2HO2*0.820 ; -{736} C719O2 = C719O : 9.20E-14*RO2*0.7 ; -{737} C719O2 = C719OH : 9.20E-14*RO2*0.3 ; -{738} C719NO3 + OH = C716OH + NO2 : 1.26E-11 ; -{739} C719OOH + hv = C719O + OH : J(J_CH3OOH) ; -{740} C719OOH + OH = C719O2 : 7.06E-11 ; -{741} C719OH + OH = C719O : 6.72E-11 ; -# note that APINOOA reactions are contained below in PRAM, -# with adjustments made to branching ratios to accommodate -# the PRAM reaction -{742} APINENE + O3 = APINOOA : 8.05E-16*EXP(-640./TEMP)*0.6 ; -{743} APINENE + O3 = APINOOB : 8.05E-16*EXP(-640./TEMP)*0.4 ; -{744} APINOOA = C107O2 + OH : KDEC*0.55 ; -{745} APINOOA = C109O2 + OH : KDEC*0.45 ; -{746} C107O2 + NO = C107O + NO2 : KRO2NO ; -{747} C107O = C108O2 : KDEC ; -{748} C108O2 + NO = C108O + NO2 : KRO2NO*0.875 ; -{749} C108O2 + NO = C108NO3 : KRO2NO*0.125 ; -{750} C108O = C717O2 + CH3COCH3 : KDEC ; -{751} C717O2 + NO = C717O + NO2 : KRO2NO*0.722 ; -{752} C717O2 + NO = C717NO3 : KRO2NO*0.278 ; -{753} C717O = CO235C6CHO + HO2 : KROSEC*O2 ; -{754} C107O2 + NO3 = C107O + NO2 : KRO2NO3 ; -{755} C107O2 + HO2 = C107OOH : KRO2HO2*0.914 ; -{756} C107O2 = C107O : 9.20E-14*0.7*RO2 ; -{757} C107O2 = C107OH : 9.20E-14*0.3*RO2 ; -{758} C108O2 + NO3 = C108O + NO2 : KRO2NO3 ; -{759} C108O2 + HO2 = C108OOH : KRO2HO2*0.914 ; -{760} C108O2 = C108O : 6.70E-15*0.7*RO2 ; -{761} C108O2 = C108OH : 6.70E-15*0.3*RO2 ; -{762} C717O2 + NO3 = C717O + NO2 : KRO2NO3 ; -{763} C717O2 + HO2 = C717OOH : KRO2HO2*0.820 ; -{764} C717O2 = C717O : 2.50E-13*0.6*RO2 ; -{765} C717O2 = C717OH : 2.50E-13*0.2*RO2 ; -{766} C717O2 = CO235C6CHO : 2.50E-13*0.2*RO2 ; -{767} C108NO3 + hv = C108O + NO2 : J(J_TC4H9NO3)+J(J_BIACET) ; -{768} C108NO3 + OH = CH3COCH3 + CO235C6CHO + NO2 : 2.85E-11 ; -{769} C717NO3 + hv = C717O + NO2 : J(J_IC3H7NO3)+J(J_BIACET) ; -{770} C717NO3 + OH = CO235C6CHO + NO2 : 2.23E-11 ; -{771} C107OOH + hv = C107O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{772} C107OOH + OH = C107O2 : 3.01E-11 ; -{773} C108OOH + hv = C108O + OH : J(J_CH3OOH)+J(J_BIACET) ; -{774} C108OOH + OH = C108O2 : 6.28E-11 ; -{775} C717OOH + hv = C717O + OH : J(J_CH3OOH)+J(J_BIACET) ; -{776} C717OOH + OH = CO235C6CHO + OH : 2.00E-10 ; -{777} C107OH + hv = C107O + HO2 : J(J_C3H7CHO_HCO) ; -{778} C107OH + OH = C107O : 2.66E-11 ; -{779} C108OH + hv = C108O + HO2 : J(J_BIACET) ; -{780} C108OH + OH = C108O : 5.93E-11 ; -{781} C717OH + hv = C717O + HO2 : J(J_BIACET) ; -{782} C717OH + OH = CO235C6CHO + HO2 : 1.26E-10 ; -{783} C109O2 + NO = C109O + NO2 : KRO2NO ; -{784} C109O = C89CO3 + HCHO : KDEC*0.80 ; -{785} C109O = C920CO3 : KDEC*0.20 ; -{786} C109O2 + NO3 = C109O + NO2 : KRO2NO3 ; -{787} C109O2 + HO2 = C109OOH : KRO2HO2*0.914 ; -{788} C109O2 = C109O : 2.00E-12*RO2*0.90 ; -{789} C109O2 = C109OH : 2.00E-12*RO2*0.05 ; -{790} C109O2 = C109CO : 2.00E-12*RO2*0.05 ; -{791} C920CO3 + NO = C920O2 + NO2 : KAPNO ; -{792} C920O2 + NO = C920O + NO2 : KRO2NO ; -{793} C920O = C921O2 : 4.20E+10*EXP(-3523./TEMP) ; -{794} C921O2 + NO = C921O + NO2 : KRO2NO ; -{795} C921O = C922O2 : KDEC ; -{796} C922O2 + NO = C922O + NO2 : KRO2NO ; -{797} C922O = C621O2 + CH3COCH3 : KDEC ; -{798} C621O2 + NO = C621O + NO2 : KRO2NO ; -{799} C621O = H1C23C4CHO + HCHO + HO2 : KDEC ; -{800} H1C23C4CHO + hv = HCOCH2CO3 + HOCH2CO3 : J(J_BIACET) ; -{801} H1C23C4CHO + hv = CO + H1C23C4O2 + HO2 : J(J_C3H7CHO_HCO) ; -{802} H1C23C4CHO + OH = H1C23C4CO3 : 2.37E-11 ; -{803} H1C23C4CHO + NO3 = H1C23C4CO3 + HNO3 : KNO3AL*5.5 ; -{804} H1C23C4CO3 + NO = H1C23C4O2 + NO2 : KAPNO ; -{805} H1C23C4O2 + NO = H1C23C4O + NO2 : KRO2NO ; -{806} H1C23C4O = CO + HCHO + HOCH2CO3 : KDEC ; -{807} H1C23C4CO3 + NO3 = H1C23C4O2 + NO2 : KRO2NO3*1.74 ; -{808} H1C23C4CO3 + NO2 = H1C23C4PAN : KFPAN ; -{809} H1C23C4PAN = H1C23C4CO3 + NO2 : KBPAN ; -{810} H1C23C4CO3 + HO2 = HC23C4CO3H : KAPHO2*0.56 ; -{811} H1C23C4CO3 = H1C23C4O2 : 1.00E-11*RO2 ; -{812} H1C23C4PAN + OH = CO + H1CO23CHO + NO2 : 2.92E-12 ; -{813} HC23C4CO3H + hv = H1C23C4O2 + OH : J(J_CH3OOH)+J(J_BIACET) ; -{814} HC23C4CO3H + OH = H1C23C4CO3 : 6.55E-12 ; -{815} H1C23C4O2 + NO3 = H1C23C4O + NO2 : KRO2NO3 ; -{816} H1C23C4O2 + HO2 = H1C23C4OOH : KRO2HO2*0.625 ; -{817} H1C23C4O2 = H1C23C4O : 2.00E-12*RO2 ; -{818} H1C23C4OOH + hv = H1C23C4O + OH : J(J_CH3OOH)+J(J_BIACET) ; -{819} H1C23C4OOH + OH = H1C23C4O2 : 9.61E-12 ; -{820} C920CO3 + NO3 = C920O2 + NO2 : KRO2NO3*1.74 ; -{821} C920CO3 + NO2 = C920PAN : KFPAN ; -{822} C920PAN = C920CO3 + NO2 : KBPAN ; -{823} C920CO3 + HO2 = C920CO3H : KAPHO2*0.41 ; -{824} C920CO3 + HO2 = HOPINONIC + O3 : KAPHO2*0.15 ; -{825} C920CO3 = C920O2 : 1.00E-11*RO2*0.7 ; -{826} C920CO3 = HOPINONIC : 1.00E-11*RO2*0.3 ; -{827} C920O2 + NO3 = C920O + NO2 : KRO2NO3 ; -{828} C920O2 + HO2 = C920OOH : KRO2HO2*0.890 ; -{829} C920O2 = C920O : 1.30E-12*RO2 ; -{830} C921O2 + NO3 = C921O + NO2 : KRO2NO3 ; -{831} C921O2 + HO2 = C921OOH : KRO2HO2*0.890 ; -{832} C921O2 = C921O : 6.70E-15*RO2 ; -{833} C922O2 + NO3 = C922O + NO2 : KRO2NO3 ; -{834} C922O2 + HO2 = C922OOH : KRO2HO2*0.890 ; -{835} C922O2 = C922O : 6.70E-15*RO2 ; -{836} C621O2 + NO3 = C621O + NO2 : KRO2NO3 ; -{837} C621O2 + HO2 = C621OOH : KRO2HO2*0.770 ; -{838} C621O2 = C621O : 8.80E-13*RO2 ; -{839} C109OOH + hv = C109O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{840} C109OOH + hv = C89CO3 + HCHO + OH : J(J_MEK) ; -{841} C109OOH + OH = C109CO + OH : 5.47E-11 ; -{842} C109OH + hv = C89CO3 + HCHO + HO2 : J(J_MEK) ; -{843} C109OH + hv = C920O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -{844} C109OH + OH = C109CO + HO2 : 4.45E-11 ; -{845} C109CO + hv = C89CO3 + CO + HO2 : J(J_MGLYOX)+J(J_C3H7CHO_HCO) ; -{846} C109CO + OH = C89CO3 + CO : 5.47E-11 ; -{847} C920PAN + OH = C109OH + CO + NO2 : 5.56E-12 ; -{848} HOPINONIC + hv = C920O2 + HO2 : J(J_MEK) ; -{849} HOPINONIC + OH = C920O2 : 5.70E-12 ; -{850} C920CO3H + hv = C920O2 + OH : J(J_CH3OOH)+J(J_MEK) ; -{851} C920CO3H + OH = C920CO3 : 9.16E-12 ; -{852} C920OOH + hv = C920O + OH : J(J_CH3OOH)+J(J_MEK) ; -{853} C920OOH + OH = C920O2 : 2.36E-11 ; -{854} C921OOH + hv = C921O + OH : J(J_CH3OOH)+J(J_MEK) ; -{855} C921OOH + OH = C921O2 : 1.29E-11 ; -{856} C922OOH + hv = C922O + OH : J(J_CH3OOH)+J(J_MEK) ; -{857} C922OOH + OH = C922O2 : 1.51E-11 ; -{858} C621OOH + hv = C621O + OH : J(J_CH3OOH)+J(J_MEK) ; -{859} C621OOH + OH = C621O2 : 1.00E-10 ; -{860} APINOOB = APINBOO : KDEC*0.50 ; -{861} APINOOB = C96O2 + CO + OH : KDEC*0.50 ; -{862} APINBOO + SO2 = PINAL + SO3 : 7.00E-14 ; -{863} APINBOO + CO = PINAL : 1.20E-15 ; -{864} APINBOO + NO = NO2 + PINAL : 1.00E-14 ; -{865} APINBOO + NO2 = NO3 + PINAL : 1.00E-15 ; -{866} APINBOO = H2O2 + PINAL : 1.40E-17*H2O ; -{867} APINBOO = PINONIC : 2.00E-18*H2O ; -{868} CO23C3CHO + hv = CH3CO3 + CO + CO + HO2 : J(J_MGLYOX) ; -{869} CO23C3CHO + hv = CH3CO3 + HCOCO : J(J_BIACET) ; -{870} NPROPOL + OH = HO1C3O2 : 4.6E-12*EXP(70./TEMP)*0.063 ; -{871} BENZENE + OH = BZBIPERO2 : 2.3E-12*EXP(-190./TEMP)*0.352 ; -{872} BENZENE + OH = BZEPOXMUC + HO2 : 2.3E-12*EXP(-190./TEMP)*0.118 ; -{873} BENZENE + OH = HO2 + PHENOL : 2.3E-12*EXP(-190./TEMP)*0.53 ; -{874} BZBIPERO2 + NO = BZBIPERO + NO2 : KRO2NO*0.918 ; -{875} BZBIPERO2 + NO = BZBIPERNO3 : KRO2NO*0.082 ; -{876} BZBIPERO = GLYOX + HO2 + MALDIAL : KDEC*0.50 ; -{877} BZBIPERO = BZFUONE + GLYOX + HO2 : KDEC*0.50 ; -{878} BZBIPERO2 + NO3 = BZBIPERO + NO2 : KRO2NO3 ; -{879} BZBIPERO2 + HO2 = BZBIPEROOH : KRO2HO2*0.770 ; -{880} BZBIPERO2 = BZBIPERO : 8.80E-13*RO2*0.6 ; -{881} BZBIPERO2 = BZBIPER2OH : 8.80E-13*RO2*0.2 ; -{882} BZBIPERO2 = BZOBIPEROH : 8.80E-13*RO2*0.2 ; -{883} BZBIPERNO3 + hv = BZBIPERO + NO2 : J(J_IC3H7NO3) ; -{884} BZBIPERNO3 + OH = BZOBIPEROH + NO2 : 7.30E-11 ; -{885} BZBIPEROOH + hv = BZBIPERO + OH : J(J_CH3OOH) ; -{886} BZBIPEROOH + OH = BZOBIPEROH + OH : 9.77E-11 ; -{887} BZBIPER2OH + OH = BZOBIPEROH + HO2 : 1.21E-10 ; -{888} BZOBIPEROH + hv = GLYOX + HO2 + MALDIALCO3 : J(J_MEK) ; -{889} BZOBIPEROH + OH = GLYOX + MALDIALCO3 : 8.16E-11 ; -{890} MALDIAL + OH = MALDIALO2 : 5.20E-11*0.17 ; -{891} MALDIAL + OH = MALDIALCO3 : 5.20E-11*0.83 ; -{892} MALDIAL + hv = BZFUONE : J(J_NO2)*0.14*0.4 ; -{893} MALDIAL + hv = HO2 + MALDIALCO3 : J(J_NO2)*0.14*0.6 ; -{894} MALDIALO2 + NO = MALDIALO + NO2 : KRO2NO ; -{895} MALDIALO2 + NO3 = MALDIALO + NO2 : KRO2NO3 ; -{896} HO2 + MALDIALO2 = MALDIALOOH : KRO2HO2*0.625 ; -{897} MALDIALO2 = MALDIALO : 8.80E-13*0.60*RO2 ; -{898} MALDIALO2 = HOCOC4DIAL : 8.80E-13*0.20*RO2 ; -{899} MALDIALO2 = HOHOC4DIAL : 8.80E-13*0.20*RO2 ; -{900} MALDIALO = GLYOX + GLYOX + HO2 : KDEC ; -{901} MALDIALCO3 + NO = MALDIALCO2 + NO2 : KAPNO ; -{902} MALDIALCO3 + NO2 = MALDIALPAN : KFPAN ; -{903} MALDIALPAN = MALDIALCO3 + NO2 : KBPAN ; -{904} MALDIALCO3 + NO3 = MALDIALCO2 + NO2 : KRO2NO3*1.74 ; -{905} HO2 + MALDIALCO3 = MALDALCO3H : KAPHO2*0.41 ; -{906} HO2 + MALDIALCO3 = MALDALCO2H + O3 : KAPHO2*0.15 ; -{907} MALDIALCO3 = MALDIALCO2 : 1.00E-11*0.70*RO2 ; -{908} MALDIALCO3 = MALDALCO2H : 1.00E-11*0.30*RO2 ; -{909} MALDIALOOH + hv = MALDIALO + OH : J(J_CH3OOH) ; -{910} MALDIALOOH + hv = C32OH13CO + CO + HO2 + OH : J(J_C3H7CHO_HCO)*2. ; -{911} MALDIALOOH + OH = MALDIALO2 : 1.90E-12*EXP(190./TEMP) ; -{912} MALDIALOOH + OH = HOCOC4DIAL + OH : 1.22E-10 ; -{913} HOCOC4DIAL + hv = CO + HCOCOHCO3 + HO2 : J(J_MGLYOX)+J(J_C3H7CHO_HCO) ; -{914} HOCOC4DIAL + OH = CO2C4DIAL + HO2 : 3.67E-11 ; -{915} CO2C4DIAL + hv = CO + CO + CO + CO + HO2 + HO2 : J(J_MGLYOX)*2. ; -{916} CO2C4DIAL + OH = CO + CO + CO + CO + HO2 : 2.45E-11 ; -{917} HCOCOHCO3 + NO = GLYOX + HO2 + NO2 : KAPNO ; -{918} HCOCOHCO3 + NO2 = HCOCOHPAN : KFPAN ; -{919} HCOCOHPAN = HCOCOHCO3 + NO2 : KBPAN ; -{920} HCOCOHCO3 + NO3 = GLYOX + HO2 + NO2 : KRO2NO3*1.74 ; -{921} HCOCOHCO3 + HO2 = HCOCOHCO3H : KAPHO2*0.56 ; -{922} HCOCOHCO3 = GLYOX + HO2 : 1.00E-11*RO2 ; -{923} HCOCOHPAN + OH = CO + GLYOX + NO2 : 6.97E-11 ; -{924} HCOCOHCO3H + hv = GLYOX + HO2 + OH : J(J_CH3OOH) ; -{925} HCOCOHCO3H + OH = HCOCOHCO3 : 7.33E-11 ; -{926} HOHOC4DIAL + hv = C32OH13CO + CO + HO2 + HO2 : J(J_C3H7CHO_HCO)*2. ; -{927} HOHOC4DIAL + OH = HO2 + HOCOC4DIAL : 8.13E-11 ; -{928} C32OH13CO + hv = CO + GLYOX + HO2 + HO2 : J(J_C3H7CHO_HCO)*2. ; -{929} C32OH13CO + OH = HCOCOHCO3 : 1.36E-10 ; -{930} BZEPOXMUC + O3 = EPXC4DIAL + GLYOOA : 2.00E-18 ; -{931} MALANHY + OH = MALANHYO2 : 1.4E-12 ; -{932} MALANHYO2 + NO = MALANHYO + NO2 : KRO2NO ; -{933} MALANHYO = HCOCOHCO3 : KDEC ; -{934} MALANHYO2 + NO3 = MALANHYO + NO2 : KRO2NO3 ; -{935} HO2 + MALANHYO2 = MALANHYOOH : KRO2HO2*0.625 ; -{936} MALANHYO2 = MALANHYO : 8.80E-13*0.6*RO2 ; -{937} MALANHYO2 = MALANHY2OH : 8.80E-13*0.2*RO2 ; -{938} MALANHYO2 = MALNHYOHCO : 8.80E-13*0.2*RO2 ; -{939} MALANHYOOH + hv = MALANHYO + OH : J(J_CH3OOH) ; -{940} MALANHYOOH + OH = MALNHYOHCO + OH : 4.66E-11 ; -{941} MALANHY2OH + OH = HO2 + MALNHYOHCO : 2.55E-11 ; -{942} MALNHYOHCO + OH = CO + CO + CO + HO2 : 5.68E-12 ; -{943} MALDIAL + O3 = GLYOOA + GLYOX : 2.00E-18 ; -{944} MALDIAL + NO3 = HNO3 + MALDIALCO3 : 2.*KNO3AL*2.0 ; -{945} BZEPOXMUC + hv = CO + CO + HO2 + HO2 + MALDIAL : J(J_NO2)*0.1*0.5 ; -{946} BZEPOXMUC + hv = C5DIALO2 + CO + HO2 : J(J_NO2)*0.1*0.5 ; -{947} BZEPOXMUC + NO3 = BZEMUCCO3 + HNO3 : 2.*KNO3AL*2.75 ; -{948} BZEPOXMUC + OH = BZEMUCO2 : 6.08E-11*0.69 ; -{949} BZEPOXMUC + OH = BZEMUCCO3 : 6.08E-11*0.31 ; -{950} BZEMUCO2 + NO = BZEMUCO + NO2 : KRO2NO*0.895 ; -{951} BZEMUCO2 + NO = BZEMUCNO3 : KRO2NO*0.105 ; -{952} BZEMUCO = C32OH13CO + C3DIALO2 : KDEC*0.5 ; -{953} BZEMUCO = EPXC4DIAL + GLYOX + HO2 : KDEC*0.5 ; -{954} BZEMUCO2 + NO3 = BZEMUCO + NO2 : KRO2NO3 ; -{955} BZEMUCO2 + HO2 = BZEMUCOOH : KRO2HO2*0.77 ; -{956} BZEMUCO2 = BZEMUCO : 8.80E-13*0.6*RO2 ; -{957} BZEMUCO2 = BZEMUCOH : 8.80E-13*0.2*RO2 ; -{958} BZEMUCO2 = BZEMUCCO : 8.80E-13*0.2*RO2 ; -{959} BZEMUCNO3 + OH = BZEMUCCO + NO2 : 4.38E-11 ; -{960} BZEMUCOOH + hv = BZEMUCO + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO)*2. ; -{961} BZEMUCOOH + OH = BZEMUCCO + OH : 1.31E-10 ; -{962} BZEMUCOH + hv = BZEMUCO + HO2 : J(J_C3H7CHO_HCO)*2. ; -{963} BZEMUCOH + OH = BZEMUCCO + HO2 : 8.23E-11 ; -{964} BZEMUCCO + hv = C3DIALO2 + HCOCOHCO3 : J(J_C3H7CHO_HCO)*2.+J(J_MEK) ; -{965} C3DIALO2 + NO = C3DIALO + NO2 : KRO2NO ; -{966} C3DIALO = CO + GLYOX + HO2 : KDEC ; -{967} C3DIALO2 + NO3 = C3DIALO + NO2 : KRO2NO3 ; -{968} C3DIALO2 + HO2 = C3DIALOOH : KRO2HO2*0.520 ; -{969} C3DIALO2 = C3DIALO : 8.80E-13*RO2*0.6 ; -{970} C3DIALO2 = C32OH13CO : 8.80E-13*RO2*0.2 ; -{971} C3DIALO2 = C33CO : 8.80E-13*RO2*0.2 ; -{972} C3DIALOOH + hv = C3DIALO + OH : J(J_CH3OOH) ; -{973} C3DIALOOH + hv = CO + GLYOX + HO2 + OH : J(J_C3H7CHO_HCO)*2. ; -{974} C3DIALOOH + OH = C33CO + OH : 1.44E-10 ; -{975} C33CO + hv = CO + CO + CO + HO2 + HO2 : J(J_C3H7CHO_HCO)*2. ; -{976} C33CO + OH = CO + CO + CO + HO2 : 5.77E-11 ; -{977} BZEMUCCO3 + NO = C5DIALO2 + NO2 : KAPNO ; -{978} C5DIALO2 + NO = C5DIALO + NO2 : KRO2NO ; -{979} C5DIALO = CO + HO2 + MALDIAL : KDEC ; -{980} BZEMUCCO3 + NO2 = BZEMUCPAN : KFPAN ; -{981} BZEMUCPAN = BZEMUCCO3 + NO2 : KBPAN ; -{982} BZEMUCCO3 + NO3 = C5DIALO2 + NO2 : KRO2NO3*1.74 ; -{983} BZEMUCCO3 + HO2 = BZEMUCCO3H : KAPHO2*0.41 ; -{984} BZEMUCCO3 + HO2 = BZEMUCCO2H + O3 : KAPHO2*0.15 ; -{985} BZEMUCCO3 = C5DIALO2 : 1.00E-11*RO2*0.7 ; -{986} BZEMUCCO3 = BZEMUCCO2H : 1.00E-11*RO2*0.3 ; -{987} C5DIALO2 + NO3 = C5DIALO + NO2 : KRO2NO3 ; -{988} C5DIALO2 + HO2 = C5DIALOOH : KRO2HO2*0.706 ; -{989} C5DIALO2 = C5DIALO : 8.80E-13*RO2*0.6 ; -{990} C5DIALO2 = C5DIALOH : 8.80E-13*RO2*0.2 ; -{991} C5DIALO2 = C5DIALCO : 8.80E-13*RO2*0.2 ; -{992} BZEMUCPAN + OH = CO + MALDIAL + NO2 : 4.05E-11 ; -{993} BZEMUCCO3H + hv = C5DIALO2 + OH : J(J_CH3OOH)+J(J_MACR_HCO)+J(J_MACR_H) ; -{994} BZEMUCCO3H + OH = BZEMUCCO3 : 4.37E-11 ; -{995} BZEMUCCO2H + hv = C5DIALO2 + HO2 : J(J_MACR_HCO)+J(J_MACR_H) ; -{996} BZEMUCCO2H + OH = C5DIALO2 : 4.06E-11 ; -{997} C5DIALOOH + hv = C5DIALO + OH : J(J_CH3OOH) ; -{998} C5DIALOOH + hv = CO + HO2 + MALDIAL + OH : J(J_MACR_HCO)+J(J_MACR_H) ; -{999} C5DIALOOH + OH = C5DIALCO + OH : 7.52E-11 ; -{1000} C5DIALOH + hv = CO + HO2 + HO2 + MALDIAL : J(J_MACR_HCO)+J(J_MACR_H) ; -{1001} C5DIALOH + OH = C5DIALCO + HO2 : 7.75E-11 ; -{1002} C5DIALCO + hv = CO + HO2 + MALDIALCO3 : J(J_MGLYOX)+J(J_MACR_HCO)+J(J_MACR_H) ; -{1003} C5DIALCO + OH = CO + MALDIALCO3 : 4.90E-11 ; -{1004} EPXC4DIAL + hv = C3DIALO2 + CO + HO2 : J(J_IPRCHO)*2. ; -{1005} EPXC4DIAL + OH = EPXDLCO3 : 4.32E-11 ; -{1006} EPXC4DIAL + NO3 = EPXDLCO3 + HNO3 : 2.*KNO3AL*4.0 ; -{1007} EPXDLCO3 + NO = C3DIALO2 + NO2 : KAPNO ; -{1008} EPXDLCO3 + NO2 = EPXDLPAN : KFPAN ; -{1009} EPXDLPAN = EPXDLCO3 + NO2 : KBPAN ; -{1010} EPXDLCO3 + NO3 = C3DIALO2 + NO2 : KRO2NO3*1.74 ; -{1011} EPXDLCO3 + HO2 = EPXDLCO3H : KAPHO2*0.41 ; -{1012} EPXDLCO3 + HO2 = EPXDLCO2H + O3 : KAPHO2*0.15 ; -{1013} EPXDLCO3 = C3DIALO2 : 1.00E-11*RO2*0.7 ; -{1014} EPXDLCO3 = EPXDLCO2H : 1.00E-11*RO2*0.3 ; -{1015} EPXDLPAN + OH = C33CO + CO + NO2 : 2.29E-11 ; -{1016} EPXDLCO3H + hv = C3DIALO2 + OH : J(J_CH3OOH)+J(J_IPRCHO) ; -{1017} EPXDLCO3H + OH = EPXDLCO3 : 2.62E-11 ; -{1018} EPXDLCO2H + hv = C3DIALO2 + HO2 : J(J_IPRCHO) ; -{1019} EPXDLCO2H + OH = C3DIALO2 : 2.31E-11 ; -{1020} OH + PBZQONE = PBZQO2 : 4.6E-12 ; -{1021} NO + PBZQO2 = NO2 + PBZQO : KRO2NO ; -{1022} PBZQO = C5CO2OHCO3 : KDEC ; -{1023} NO3 + PBZQO2 = NO2 + PBZQO : KRO2NO3 ; -{1024} HO2 + PBZQO2 = PBZQOOH : KRO2HO2*0.770 ; -{1025} PBZQO2 = PBZQO : 8.80E-13*RO2*0.6 ; -{1026} PBZQO2 = PBZQOH : 8.80E-13*RO2*0.2 ; -{1027} PBZQO2 = PBZQCO : 8.80E-13*RO2*0.2 ; -{1028} PBZQOOH + hv = OH + PBZQO : J(J_CH3OOH) ; -{1029} OH + PBZQOOH = OH + PBZQCO : 1.23E-10 ; -{1030} OH + PBZQOH = HO2 + PBZQCO : 9.18E-11 ; -{1031} OH + PBZQCO = C5CO2OHCO3 : 6.07E-11 ; -{1032} BZFUONE + OH = BZFUO2 : 4.45E-11 ; -{1033} BZFUO2 + NO = BZFUO + NO2 : KRO2NO ; -{1034} BZFUO = CO14O3CHO + HO2 : KDEC ; -{1035} BZFUO2 + NO3 = BZFUO + NO2 : KRO2NO3 ; -{1036} BZFUO2 + HO2 = BZFUOOH : KRO2HO2*0.706 ; -{1037} BZFUO2 = BZFUO : 8.80E-13*RO2*0.6 ; -{1038} BZFUO2 = BZFUOH : 8.80E-13*RO2*0.2 ; -{1039} BZFUO2 = BZFUCO : 8.80E-13*RO2*0.2 ; -{1040} BZFUOOH + hv = BZFUO + OH : J(J_CH3OOH) ; -{1041} BZFUOOH + OH = BZFUO2 : 3.68E-11 ; -{1042} BZFUOH + OH = BZFUCO + HO2 : 2.78E-11 ; -{1043} BZFUCO + OH = CO14O3CHO + HO2 : 1.78E-11 ; -{1044} CO14O3CHO + hv = CO + HCOCH2O2 + HO2 : J(J_MGLYOX) ; -{1045} CO14O3CHO + OH = CO + HCOCH2O2 : 3.44E-11 ; -{1046} CO14O3CHO + NO3 = CO + HCOCH2O2 + HNO3 : KNO3AL*8.0 ; -{1047} OH + PHENOL = C6H5O : 4.7E-13*EXP(1220./TEMP)*0.06 ; -{1048} OH + PHENOL = PHENO2 : 4.7E-13*EXP(1220./TEMP)*0.14 ; -{1049} OH + PHENOL = CATECHOL + HO2 : 4.7E-13*EXP(1220./TEMP)*0.8 ; -{1050} NO3 + PHENOL = C6H5O + HNO3 : 3.8E-12*0.742 ; -{1051} NO3 + PHENOL = NPHENO2 : 3.8E-12*0.258 ; -{1052} PHENO = HO2 + PBZQONE : KDEC*0.29 ; -{1053} C6H5O + O3 = C6H5O2 : 2.86E-13 ; -{1054} C6H5OOH + hv = C6H5O + OH : J(J_CH3OOH) ; -{1055} HOC6H4NO2 + NO3 = HNO3 + NPHEN1O : 9.00E-14 ; -{1056} NO2 + NPHEN1O = DNPHEN : 2.08E-12 ; -{1057} NPHEN1O + O3 = NPHEN1O2 : 2.86E-13 ; -{1058} NO + NPHEN1O2 = NO2 + NPHEN1O : KRO2NO ; -{1059} NO3 + NPHEN1O2 = NO2 + NPHEN1O : KRO2NO3 ; -{1060} HO2 + NPHEN1O2 = NPHEN1OOH : KRO2HO2*0.770 ; -{1061} NPHEN1O2 = NPHEN1O : 2.50E-13*RO2 ; -{1062} NPHEN1OOH + hv = NPHEN1O + OH : J(J_CH3OOH) ; -{1063} NPHEN1OOH + OH = NPHEN1O2 : 9.00E-13 ; -{1064} CATECHOL + OH = CATEC1O : 1.0E-10 ; -{1065} CATECHOL + NO3 = CATEC1O + HNO3 : 9.9E-11 ; -{1066} CATECHOL + O3 = CATECOOA : 9.2E-18 ; -{1067} CATECOOA = HCOCO2H + HO2 + MALDALCO2H + OH : KDEC ; -{1068} CATEC1O + NO2 = NCATECHOL : 2.08E-12 ; -{1069} CATEC1O + O3 = CATEC1O2 : 2.86E-13 ; -{1070} CATEC1O2 + NO = CATEC1O + NO2 : KRO2NO ; -{1071} CATEC1O2 + NO3 = CATEC1O + NO2 : KRO2NO3 ; -{1072} CATEC1O2 + HO2 = CATEC1OOH : KRO2HO2*0.770 ; -{1073} CATEC1O2 = CATEC1O : 8.80E-13*RO2 ; -{1074} CATEC1OOH + hv = CATEC1O + OH : J(J_CH3OOH) ; -{1075} CATEC1OOH + OH = CATEC1O2 : 1.90E-12*EXP(190./TEMP) ; -{1076} NCATECHOL + OH = NCATECO2 : 3.47E-12 ; -{1077} NCATECHOL + NO3 = NNCATECO2 : 2.60E-12 ; -{1078} NCATECO2 + NO = NCATECO + NO2 : KRO2NO ; -{1079} NCATECO2 + NO3 = NCATECO + NO2 : KRO2NO3 ; -{1080} NCATECO = HCOCO2H + HO2 + NC4DCO2H : KDEC ; -{1081} HO2 + NCATECO2 = NCATECOOH : KRO2HO2*0.770 ; -{1082} NCATECO2 = NCATECO : 8.00E-13*RO2 ; -{1083} NCATECOOH + hv = NCATECO + OH : J(J_CH3OOH) ; -{1084} NCATECOOH + OH = NCATECO2 : 1.90E-12*EXP(190./TEMP) ; -{1085} NNCATECO2 + NO = NNCATECO + NO2 : KRO2NO ; -{1086} NNCATECO2 + NO3 = NNCATECO + NO2 : KRO2NO3 ; -{1087} NNCATECO = HCOCO2H + NC4DCO2H + NO2 : KDEC ; -{1088} HO2 + NNCATECO2 = NNCATECOOH : KRO2HO2*0.770 ; -{1089} NNCATECO2 = NNCATECO : 8.00E-13*RO2 ; -{1090} NNCATECOOH + hv = NNCATECO + OH : J(J_CH3OOH) ; -{1091} NNCATECOOH + OH = NNCATECO2 : 1.90E-12*EXP(190./TEMP) ; -{1092} NC4DCO2H + OH = NC4DCO2 : 1.90E-12*EXP(190./TEMP) ; -{1093} NC4DCO2 = MALANHY + NO2 : KDEC ; -{1094} DNPHEN + OH = DNPHENO2 : 3.00E-14 ; -{1095} DNPHEN + NO3 = NDNPHENO2 : 2.25E-15 ; -{1096} DNPHENO2 + NO = DNPHENO + NO2 : KRO2NO ; -{1097} DNPHENO2 + NO3 = DNPHENO + NO2 : KRO2NO3 ; -{1098} DNPHENO = HCOCO2H + NC4DCO2H + NO2 : KDEC ; -{1099} DNPHENO2 + HO2 = DNPHENOOH : KRO2HO2*0.770 ; -{1100} DNPHENO2 = DNPHENO : 8.00E-13*RO2 ; -{1101} DNPHENOOH + hv = DNPHENO + OH : J(J_CH3OOH) ; -{1102} DNPHENOOH + OH = DNPHENO2 : 1.90E-12*EXP(190./TEMP) ; -{1103} NDNPHENO2 + NO = NDNPHENO + NO2 : KRO2NO ; -{1104} NDNPHENO2 + NO3 = NDNPHENO + NO2 : KRO2NO3 ; -{1105} NDNPHENO = CO + CO + HNO3 + NC4DCO2H + NO2 : KDEC ; -{1106} HO2 + NDNPHENO2 = NDNPHENOOH : KRO2HO2*0.770 ; -{1107} NDNPHENO2 = NDNPHENO : 8.00E-13*RO2 ; -{1108} NDNPHENOOH + hv = NDNPHENO + OH : J(J_CH3OOH) ; -{1109} NDNPHENOOH + OH = NDNPHENO2 : 1.90E-12*EXP(190./TEMP) ; -{1110} NO + PHENO2 = NO2 + PHENO : KRO2NO ; -{1111} PHENO = GLYOX + HO2 + MALDALCO2H : KDEC*0.71 ; -{1112} NO3 + PHENO2 = NO2 + PHENO : KRO2NO3 ; -{1113} HO2 + PHENO2 = PHENOOH : KRO2HO2*0.770 ; -{1114} PHENO2 = PHENO : 8.00E-13*RO2*0.7 ; -{1115} PHENO2 = PHENOH : 8.00E-13*RO2*0.3 ; -{1116} PHENOOH + hv = OH + PHENO : J(J_CH3OOH) ; -{1117} OH + PHENOOH = PHENO2 : 1.16E-10 ; -{1118} OH + PHENOH = PHENO : 1.13E-10 ; -{1119} NO + NPHENO2 = NO2 + NPHENO : KRO2NO ; -{1120} NPHENO = GLYOX + MALDALCO2H + NO2 : KDEC ; -{1121} NO3 + NPHENO2 = NO2 + NPHENO : KRO2NO3 ; -{1122} HO2 + NPHENO2 = NPHENOOH : KRO2HO2*0.770 ; -{1123} NPHENO2 = NPHENO : 8.00E-13*RO2*0.7 ; -{1124} NPHENO2 = NPHENOH : 8.00E-13*RO2*0.3 ; -{1125} NPHENOOH + hv = NPHENO + OH : J(J_CH3OOH) ; -{1126} NPHENOOH + OH = NPHENO2 : 1.07E-10 ; -{1127} NPHENOH + OH = NPHENO : 1.04E-10 ; -{1128} C6H5O + NO2 = HOC6H4NO2 : 2.08E-12 ; -{1129} HCOCO2H + hv = CO + HO2 + HO2 : J(J_MGLYOX) ; -{1130} MALDALCO2H + hv = CO + CO + HCOCO2H + HO2 + HO2 : J(J_MACR_HCO)+J(J_MACR_H) ; -{1131} MALDALCO2H + OH = MALDIALCO2 : 3.70E-11 ; -{1132} MALDALCO3H + hv = MALDIALCO2 + OH : J(J_C5HPALD1)*2. ; -{1133} MALDALCO3H + OH = MALDIALCO3 : 4.00E-11 ; -{1134} OH + PHAN = CO + HCHO + NO2 : 1.12E-12 ; -{1135} C5CO2OHCO3 + NO = CO + HO2 + HOCOC4DIAL + NO2 : KAPNO ; -{1136} C5CO2OHCO3 + NO2 = C5CO2OHPAN : KFPAN ; -{1137} C5CO2OHPAN = C5CO2OHCO3 + NO2 : KBPAN ; -{1138} C5CO2OHCO3 + NO3 = CO + HO2 + HOCOC4DIAL + NO2 : KRO2NO3*1.74 ; -{1139} C5CO2OHCO3 + HO2 = C5COOHCO3H : KAPHO2*0.56 ; -{1140} C5CO2OHCO3 = CO + HO2 + HOCOC4DIAL : 1.00E-11*RO2 ; -{1141} C5CO2OHPAN + OH = CO + CO + HOCOC4DIAL + NO2 : 7.66E-11 ; -{1142} C5COOHCO3H + OH = C5CO2OHCO3 : 8.01E-11 ; -{1143} C5COOHCO3H + hv = CO + HO2 + HOCOC4DIAL + OH : J(J_CH3OOH) ; -{1144} BZEMUCCO + OH = EPXDLCO3 + GLYOX : 9.20E-11 ; -{1145} MALDIALCO2 = CO + GLYOX + HO2 : KDEC*0.40 ; -{1146} MALDIALCO2 = HO2 + MALANHY : KDEC*0.60 ; -{1147} BZFUONE + NO3 = NBZFUO2 : 3.00E-13 ; -{1148} NBZFUO2 + NO = NBZFUO + NO2 : KRO2NO ; -{1149} NBZFUO = CO14O3CHO + NO2 : KDEC*0.5 ; -{1150} NBZFUO = HO2 + NBZFUONE : KDEC*0.5 ; -{1151} NBZFUONE + OH = BZFUCO + NO2 : 1.16E-12 ; -{1152} NBZFUO2 + NO3 = NBZFUO + NO2 : KRO2NO3 ; -{1153} HO2 + NBZFUO2 = NBZFUOOH : KRO2HO2*0.625 ; -{1154} NBZFUO2 = NBZFUO : 8.80E-13*RO2 ; -{1155} NBZFUOOH + hv = NBZFUO + OH : J(J_CH3OOH) ; -{1156} NBZFUOOH + OH = NBZFUO2 : 6.18E-12 ; -{1157} BZFUONE + O3 = BZFUONOOA : 2.20E-19 ; -{1158} BZFUONOOA = BZFUONOO : KDEC*0.5 ; -{1159} BZFUONOOA = CO + HCOCH2O2 + OH : KDEC*0.5 ; -{1160} BZFUONOO + SO2 = CO14O3CHO + SO3 : 7.00E-14 ; -{1161} BZFUONOO + CO = CO14O3CHO : 1.20E-15 ; -{1162} BZFUONOO + NO = CO14O3CHO + NO2 : 1.00E-14 ; -{1163} BZFUONOO + NO2 = CO14O3CHO + NO3 : 1.00E-15 ; -{1164} BZFUONOO = CO14O3CHO + H2O2 : 6.00E-18*H2O ; -{1165} BZFUONOO = CO14O3CO2H : 1.00E-17*H2O ; -{1166} CO14O3CO2H + OH = HCOCH2O2 : 2.19E-11 ; -{1167} NO3 + PBZQONE = NBZQO2 : 3.00E-13 ; -{1168} NBZQO2 + NO = NBZQO + NO2 : KRO2NO ; -{1169} NBZQO = C6CO4DB + NO2 : KDEC ; -{1170} NBZQO2 + NO3 = NBZQO + NO2 : KRO2NO3 ; -{1171} HO2 + NBZQO2 = NBZQOOH : KRO2HO2*0.770 ; -{1172} NBZQO2 = NBZQO : 8.80E-13*RO2 ; -{1173} NBZQOOH + hv = NBZQO + OH : J(J_CH3OOH) ; -{1174} NBZQOOH + OH = NBZQO2 : 6.68E-11 ; -{1175} C6CO4DB + hv = C4CO2DBCO3 + CO + HO2 : J(J_MGLYOX)*2. ; -{1176} C6CO4DB + OH = C33CO + CO + CO + CO + HO2 : 7.70E-11 ; -{1177} C4CO2DBCO3 + NO = C33CO + CO + HO2 + NO2 : KAPNO ; -{1178} C4CO2DBCO3 + NO2 = C4CO2DBPAN : KFPAN ; -{1179} C4CO2DBPAN = C4CO2DBCO3 + NO2 : KBPAN ; -{1180} C4CO2DBCO3 + NO3 = C33CO + CO + HO2 + NO2 : KRO2NO3*1.74 ; -{1181} C4CO2DBCO3 + HO2 = C4CO2DCO3H : KAPHO2*0.56 ; -{1182} C4CO2DBCO3 = C33CO + CO + HO2 : 1.00E-11*RO2 ; -{1183} C4CO2DCO3H + hv = C33CO + CO + HO2 + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -{1184} C4CO2DCO3H + OH = C4CO2DBCO3 : 3.06E-11 ; -{1185} MALDIALPAN + OH = CO + CO + GLYOX + NO2 : 3.70E-11 ; -{1186} C4CO2DBPAN + OH = C33CO + CO + NO2 : 2.74E-11 ; -{1187} BZEMUCNO3 + hv = EPXC4DIAL + GLYOX + HO2 + NO2 : J(J_IPRCHO) ; -{1188} NPHENOOH + hv = GLYOX + MALDALCO2H + NO2 + OH : J(J_IC3H7NO3) ; -{1189} NPHENOH + hv = GLYOX + HO2 + MALDALCO2H + NO2 : J(J_IC3H7NO3) ; -{1190} C89CO3 + NO = C89CO2 + NO2 : KAPNO ; -{1191} C89O2 + NO = C89O + NO2 : KRO2NO*0.896 ; -{1192} C89O2 + NO = C89NO3 : KRO2NO*0.104 ; -{1193} C89O = C810O2 : 2.70E+14*EXP(-6643./TEMP) ; -{1194} C810O2 + NO = C810O + NO2 : KRO2NO*0.896 ; -{1195} C810O2 + NO = C810NO3 : KRO2NO*0.104 ; -{1196} C810O = C514O2 + CH3COCH3 : 2.70E+14*EXP(-6643./TEMP) ; -{1197} C514O2 + NO = C514O + NO2 : KRO2NO*0.871 ; -{1198} C514O2 + NO = C514NO3 : KRO2NO*0.129 ; -{1199} C514O = CO13C4CHO + HO2 : 1.80E-14*EXP(-260./TEMP)*O2 ; -{1200} C89CO3 + NO3 = C89CO2 + NO2 : KRO2NO3*1.74 ; -{1201} C89CO3 + NO2 = C89PAN : KFPAN ; -{1202} C89PAN = C89CO3 + NO2 : KBPAN ; -{1203} C89CO3 + HO2 = C89CO3H : KAPHO2*0.41 ; -{1204} C89CO3 + HO2 = C89CO2H + O3 : KAPHO2*0.15 ; -{1205} C89CO3 = C89CO2 : 1.00E-11*RO2*0.7 ; -{1206} C89CO3 = C89CO2H : 1.00E-11*RO2*0.3 ; -{1207} C89O2 + NO3 = C89O + NO2 : KRO2NO3 ; -{1208} C89O2 + HO2 = C89OOH : KRO2HO2*0.859 ; -{1209} C89O2 = C89O : 6.70E-15*RO2*0.7 ; -{1210} C89O2 = C89OH : 6.70E-15*RO2*0.3 ; -{1211} C810O2 + NO3 = C810O + NO2 : KRO2NO3 ; -{1212} C810O2 + HO2 = C810OOH : KRO2HO2*0.914 ; -{1213} C810O2 = C810O : 6.70E-15*RO2*0.7 ; -{1214} C810O2 = C810OH : 6.70E-15*RO2*0.3 ; -{1215} C514O2 + NO3 = C514O + NO2 : KRO2NO3 ; -{1216} C514O2 + HO2 = C514OOH : KRO2HO2*0.706 ; -{1217} C514O2 = C514O : 2.50E-13*RO2*0.6 ; -{1218} C514O2 = C514OH : 2.50E-13*RO2*0.2 ; -{1219} C514O2 = CO13C4CHO : 2.50E-13*RO2*0.2 ; -{1220} C89PAN + OH = CH3COCH3 + CO + CO13C4CHO + NO2 : 2.52E-11 ; -{1221} C89CO3H + hv = C89CO2 + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{1222} C89CO3H + OH = C89CO3 : 3.00E-11 ; -{1223} C89CO2H + hv = C89CO2 + HO2 : J(J_C3H7CHO_HCO) ; -{1224} C89CO2H + OH = C89CO2 : 2.69E-11 ; -{1225} C89NO3 + hv = C89O + NO2 : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -{1226} C89NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 2.56E-11 ; -{1227} C89OOH + hv = C89O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{1228} C89OOH + OH = C89O2 : 3.61E-11 ; -{1229} C89OH + hv = C89O + HO2 : J(J_C3H7CHO_HCO) ; -{1230} C89OH + OH = C89O : 2.86E-11 ; -{1231} C810NO3 + hv = C810O + NO2 : J(J_TC4H9NO3)+J(J_C3H7CHO_HCO) ; -{1232} C810NO3 + OH = CH3COCH3 + CO13C4CHO + NO2 : 4.96E-11 ; -{1233} C810OOH + hv = C810O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO) ; -{1234} C810OOH + OH = C810O2 : 8.35E-11 ; -{1235} C810OH + hv = C810O + HO2 : J(J_C3H7CHO_HCO) ; -{1236} C810OH + OH = C810O : 8.00E-11 ; -{1237} C514NO3 + hv = C514O + NO2 : J(J_IC3H7NO3)+J(J_C3H7CHO_HCO)*2. ; -{1238} C514NO3 + OH = CO13C4CHO + NO2 : 4.33E-11 ; -{1239} C514OOH + hv = C514O + OH : J(J_CH3OOH)+J(J_C3H7CHO_HCO)*2. ; -{1240} C514OOH + OH = CO13C4CHO + OH : 1.10E-10 ; -{1241} C514OH + hv = C514O + HO2 : J(J_C3H7CHO_HCO)*2. ; -{1242} C514OH + OH = CO13C4CHO + HO2 : 6.99E-11 ; -{1243} C89CO2 = C89O2 : KDEC*0.20 ; -{1244} C89CO2 = C811CO3 : KDEC*0.80 ; -{1245} C811CO3 + NO = C811O2 + NO2 : KAPNO ; -{1246} C811O2 + NO = C811O + NO2 : KRO2NO*0.862 ; -{1247} C811O = C812O2 : KDEC ; -{1248} C812O2 + NO = C812O + NO2 : KRO2NO ; -{1249} C812O = C813O2 : KDEC ; -{1250} C813O2 + NO = C813O + NO2 : KRO2NO*0.896 ; -{1251} C813O2 + NO = C813NO3 : KRO2NO*0.104 ; -{1252} C813O = C516O2 + CH3COCH3 : KDEC ; -{1253} C811CO3 + NO3 = C811O2 + NO2 : KRO2NO3*1.74 ; -{1254} C811CO3 + HO2 = C811CO3H : KAPHO2*0.41 ; -{1255} C811CO3 + HO2 = O3 + PINIC : KAPHO2*0.15 ; -{1256} C811CO3 = C811O2 : 1.00E-11*RO2*0.7 ; -{1257} C811CO3 = PINIC : 1.00E-11*RO2*0.3 ; -{1258} C811CO3 + NO2 = C811PAN : KFPAN ; -{1259} C811PAN = C811CO3 + NO2 : KBPAN ; -{1260} C811O2 + NO3 = C811O + NO2 : KRO2NO3 ; -{1261} C811O2 + HO2 = C811OOH : KRO2HO2*0.859 ; -{1262} C811O2 = C811O : 1.30E-12*RO2*0.6 ; -{1263} C811O2 = C811OH : 1.30E-12*RO2*0.2 ; -{1264} C811O2 = C721CHO : 1.30E-12*RO2*0.2 ; -{1265} C812O2 + NO3 = C812O + NO2 : KRO2NO3 ; -{1266} C812O2 + HO2 = C812OOH : KRO2HO2*0.859 ; -{1267} C812O2 = C812O : 9.20E-14*RO2*0.7 ; -{1268} C812O2 = C812OH : 9.20E-14*RO2*0.3 ; -{1269} C813O2 + NO3 = C813O + NO2 : KRO2NO3 ; -{1270} C813O2 + HO2 = C813OOH : KRO2HO2*0.859 ; -{1271} C813O2 = C813O : 6.70E-15*RO2*0.7 ; -{1272} C813O2 = C813OH : 6.70E-15*RO2*0.3 ; -{1273} C813NO3 + hv = C813O + NO2 : J(J_TC4H9NO3)+J(J_MGLYOX) ; -{1274} C813NO3 + OH = CH3COCH3 + CO13C3CO2H + HCHO + NO2 : 7.82E-12 ; -{1275} C811CO3H + hv = C811O2 + OH : J(J_CH3OOH) ; -{1276} C811CO3H + OH = C811CO3 : 1.04E-11 ; -{1277} C811OOH + hv = C811O + OH : J(J_CH3OOH) ; -{1278} C811OOH + OH = C721CHO + OH : 1.70E-11 ; -{1279} C812OOH + hv = C812O + OH : J(J_CH3OOH) ; -{1280} C812OOH + OH = C812O2 : 1.09E-11 ; -{1281} C813OOH + hv = C813O + OH : J(J_CH3OOH)+J(J_MGLYOX) ; -{1282} C813OOH + OH = C813O2 : 1.86E-11 ; -{1283} OH + PINIC = C811O2 : 7.29E-12 ; -{1284} C811OH + OH = C721CHO + HO2 : 7.89E-12 ; -{1285} C812OH + OH = C812O : 7.42E-12 ; -{1286} C813OH + OH = C813O : 1.75E-11 ; -{1287} C813OH + hv = C813O + HO2 : J(J_MGLYOX) ; -{1288} C811PAN + OH = C721CHO + CO + NO2 : 6.77E-12 ; -{1289} CO13C3CO2H + hv = HCOCH2CO3 + HO2 : J(J_MGLYOX)+J(J_C3H7CHO_HCO) ; -{1290} CO13C3CO2H + OH = HCOCH2CO3 : 6.69E-11 ; -{1291} C721CHO + hv = C721O2 + CO + HO2 : J(J_C3H7CHO_HCO) ; -{1292} C721CHO + OH = C721CO3 : 2.63E-11 ; -{1293} C721CHO + NO3 = C721CO3 + HNO3 : KNO3AL*8.5 ; -{1294} C721CO3 + NO = C721O2 + NO2 : KAPNO ; -{1295} C721O2 + NO = C721O + NO2 : KRO2NO ; -{1296} C721O = C722O2 : KDEC ; -{1297} C722O2 + NO = C722O + NO2 : KRO2NO ; -{1298} C722O = C44O2 + CH3COCH3 : KDEC ; -{1299} C44O2 + NO = C44O + NO2 : KRO2NO ; -{1300} C44O = HCOCH2CHO + HO2 : KDEC ; -{1301} C721CO3 + NO3 = C721O2 + NO2 : KRO2NO3*1.74 ; -{1302} C721CO3 + NO2 = C721PAN : KFPAN ; -{1303} C721PAN = C721CO3 + NO2 : KBPAN ; -{1304} C721CO3 + HO2 = C721CO3H : KAPHO2*0.41 ; -{1305} C721CO3 + HO2 = NORPINIC + O3 : KAPHO2*0.15 ; -{1306} C721CO3 = C721O2 : 1.00E-11*RO2*0.7 ; -{1307} C721CO3 = NORPINIC : 1.00E-11*RO2*0.3 ; -{1308} C721O2 + NO3 = C721O + NO2 : KRO2NO3 ; -{1309} C721O2 + HO2 = C721OOH : KRO2HO2*0.820 ; -{1310} C721O2 = C721O : 1.30E-12*RO2 ; -{1311} C722O2 + NO3 = C722O + NO2 : KRO2NO3 ; -{1312} C722O2 + HO2 = C722OOH : KRO2HO2*0.820 ; -{1313} C722O2 = C722O : 6.70E-15*RO2 ; -{1314} C44O2 + NO3 = C44O + NO2 : KRO2NO3 ; -{1315} C44O2 + HO2 = C44OOH : KRO2HO2*0.625 ; -{1316} C44O2 = C44O : 8.80E-13*RO2 ; -{1317} C721PAN + OH = C721OOH + CO + NO2 : 2.96E-12 ; -{1318} C721CO3H + hv = C721O2 + OH : J(J_CH3OOH) ; -{1319} C721CO3H + OH = C721CO3 : 9.65E-12 ; -{1320} NORPINIC + OH = C721O2 : 6.57E-12 ; -{1321} C721OOH + hv = C721O + OH : J(J_CH3OOH) ; -{1322} C721OOH + OH = C721O2 : 1.27E-11 ; -{1323} C722OOH + hv = C722O + OH : J(J_CH3OOH) ; -{1324} C722OOH + OH = C722O2 : 3.31E-11 ; -{1325} C44OOH + hv = C44O + OH : J(J_CH3OOH) ; -{1326} C44OOH + OH = C44O2 : 7.46E-11 ; -{1327} C811O2 + NO = C811NO3 : KRO2NO*0.138 ; -{1328} C811NO3 + hv = C811O + NO2 : J(J_NC3H7NO3) ; -{1329} C811NO3 + OH = C721CHO + NO2 : 3.29E-12 ; -{1330} C6H5O2 + NO = C6H5O + NO2 : KRO2NO ; -{1331} C6H5O2 + NO3 = C6H5O + NO2 : KRO2NO3 ; -{1332} HOC6H4NO2 + OH = NPHEN1O : 9.00E-13 ; -{1333} C6H5O2 + HO2 = C6H5OOH : KRO2HO2*0.770 ; -{1334} C6H5O2 = C6H5O : 2.50E-13*RO2 ; -{1335} C6H5OOH + OH = C6H5O2 : 3.60E-12 ; -{1336} BZEMUCCO3 + HO2 = C5DIALO2 + OH : KAPHO2*0.44 ; -{1337} C2H5CO3 + HO2 = C2H5O2 + OH : KAPHO2*0.44 ; -{1338} C721CO3 + HO2 = C721O2 + OH : KAPHO2*0.44 ; -{1339} C811CO3 + HO2 = C811O2 + OH : KAPHO2*0.44 ; -{1340} C89CO3 + HO2 = C89CO2 + OH : KAPHO2*0.44 ; -{1341} C920CO3 + HO2 = C920O2 + OH : KAPHO2*0.44 ; -{1342} C96CO3 + HO2 = C96O2 + OH : KAPHO2*0.44 ; -{1343} CH3CO3 + HO2 = CH3O2 + OH : KAPHO2*0.44 ; -{1344} EPXDLCO3 + HO2 = C3DIALO2 + OH : KAPHO2*0.44 ; -{1345} H3C25C6CO3 + HO2 = H3C25C6O2 + OH : KAPHO2*0.44 ; -{1346} H3C2C4CO3 + HO2 = HMVKAO2 + OH : KAPHO2*0.44 ; -{1347} HCOCH2CO3 + HO2 = HCOCH2O2 + OH : KAPHO2*0.44 ; -{1348} HCOCO3 + HO2 = CO + HO2 + OH : KAPHO2*0.44 ; -{1349} HO2 + HOC2H4CO3 = HOCH2CH2O2 + OH : KAPHO2*0.44 ; -{1350} HO2 + HOCH2CO3 = HCHO + HO2 + OH : KAPHO2*0.44 ; -{1351} HO2 + MALDIALCO3 = MALDIALCO2 + OH : KAPHO2*0.44 ; -{1352} C312COCO3 + HO2 = CHOCOCH2O2 + OH : KAPHO2*0.44 ; -{1353} C4CO2DBCO3 + HO2 = C33CO + CO + HO2 + OH : KAPHO2*0.44 ; -{1354} C5CO2OHCO3 + HO2 = CO + HO2 + HOCOC4DIAL + OH : KAPHO2*0.44 ; -{1355} C85CO3 + HO2 = C85O2 + OH : KAPHO2*0.44 ; -{1356} CH3CHOHCO3 + HO2 = CH3CHO + HO2 + OH : KAPHO2*0.44 ; -{1357} CHOC3COCO3 + HO2 = CHOC3COO2 + OH : KAPHO2*0.44 ; -{1358} CO235C6CO3 + HO2 = CO235C6O2 + OH : KAPHO2*0.44 ; -{1359} CO23C4CO3 + HO2 = BIACETO2 + OH : KAPHO2*0.44 ; -{1360} CO2H3CO3 + HO2 = HO2 + MGLYOX + OH : KAPHO2*0.44 ; -{1361} H1C23C4CO3 + HO2 = H1C23C4O2 + OH : KAPHO2*0.44 ; -{1362} HCOCOHCO3 + HO2 = GLYOX + HO2 + OH : KAPHO2*0.44 ; -{1363} HO2 + NC61CO3 = CO235C5CHO + NO2 + OH : KAPHO2*0.44 ; -{1364} C516O2 + NO = C516O + NO2 : KRO2NO ; -{1365} C516O2 + NO3 = C516O + NO2 : KRO2NO3 ; -{1366} C516O2 + HO2 = C516OOH : KRO2HO2*0.706 ; -{1367} C516O2 = C516O : 8.8E-13*RO2 ; -{1368} C516O = CO13C3CO2H + HCHO + HO2 : KDEC ; -{1369} C516OOH + hv = C516O + OH : J(J_CH3OOH)+J(J_MEK) ; -{1370} C516OOH + OH = C516O2 + OH : 3.38E-11 ; -{1371} HCOCO = CO + CO + HO2 : 7.00E11*EXP(-3160./TEMP)+5.00E-12*O2 ; -{1372} HCOCO = HCOCO3 : 5.00E-12*O2*3.2*EXP(-550./TEMP) ; -{1373} HCOCO = CO + OH : 5.00E-12*O2*3.2*(1.-EXP(-550./TEMP)) ; -{1374} HMVKANO3 + hv = HMVKAO + NO2 : J(J_NOA)*0.91 ; -# MCM finished -# PRAM (for alpha-pinene and benzene) starts -# Benzene HOM CHEMISTRY -{1.} BZBIPERO2 = BZo_RO2_O7 : 0.32 ; -{2.} BZBIPERO = BZeo_RO2_O6 : 0.1*KDEC ; -{3.} BZBIPERO2 = C5_RO2_O6 + CO : 0.022 ; -{4.} BZEMUCO2 = BZeo_RO2_O8 : 0.07 ; -{5.} BZEMUCO2 = C5_RO2_O7 + CO: 0.25 ; -{6.} PHENO2 = BZeo_RO2_O8 : 0.07 ; -{7.} PHENO2 = C5_RO2_O7 + CO: 0.25 ; - -#Autoxidation: RO2 -> H-shift + O2 addition -> RO2 -{8.} BZo_RO2_O7 = BZo_RO2_O9 : 1.5; -{9.} BZo_RO2_O9 = BZo_RO2_O11 : 0.45; -{10.} BZeo_RO2_O6 = BZeo_RO2_O8 : 0.1; -{11.} BZeo_RO2_O8 = BZeo_RO2_O10 : 0.01; - - - -#Peroxy radicals reacting with NO to form RNO3: -> RO2 + NO -> R-NO3 -{12.} BZo_RO2_O7 + NO = BZo_O5_NO3 : KRO2NO*0.009 ; -{13.} BZo_RO2_O9 + NO = BZo_O7_NO3 : KRO2NO*0.005 ; -{14.} BZo_RO2_O11 + NO = BZo_O9_NO3 : KRO2NO*0.12 ; -{15.} BZeo_RO2_O6 + NO = BZeo_O4_NO3 : KRO2NO*0.002 ; -{16.} BZeo_RO2_O8 + NO = BZeo_O6_NO3 : KRO2NO*0.006 ; -{17.} BZeo_RO2_O10 + NO = BZeo_O8_NO3 : KRO2NO*0.01 ; -{18.} C5_RO2_O6 + NO = C5e_O4_NO3 : KRO2NO*0.04 ; -{19.} C5_RO2_O7 + NO = C5_O5_NO3 : KRO2NO*0.004 ; -{20.} C5_RO2_O8 + NO = C5e_O6_NO3 : KRO2NO*0.008 ; -{21.} C5_RO2_O9 + NO = C5_O7_NO3 : KRO2NO*0.02 ; -{22.} C5_RO2_O10 + NO = C5e_O8_NO3 : KRO2NO*0.02 ; - -#Peroxy radicals reacting with NO to form RO: -> RO2 + NO -> RO ( + NO2?!) -# simply replace "2" in the name to get back to the old equations -{23.} BZo_RO2_O7 + NO = BZo2_RO_O6 + NO2 : KRO2NO*0.897 ; -{24.} BZo_RO2_O9 + NO = BZo2_RO_O8 + NO2 : KRO2NO*0.978 ; -{25.} BZo_RO2_O11 + NO = BZo2_RO_O10 + NO2 : KRO2NO*0.93 ; -{26.} BZeo_RO2_O6 + NO = BZeo2_RO_O5 + NO2 : KRO2NO*0.898 ; -{27.} BZeo_RO2_O8 + NO = BZeo2_RO_O7 + NO2 : KRO2NO*0.894 ; -{28.} BZeo_RO2_O10 + NO = BZeo2_RO_O9 + NO2 : KRO2NO*0.59 ; -{xx.} C5_RO2_O6 + NO = C5_RO_O5 + NO2 : KRO2NO*0.96 ; -{xx.} C5_RO2_O7 + NO = C5_RO_O6 + NO2 : KRO2NO*0.998 ; -{xx.} C5_RO2_O8 + NO = C5_RO_O7 + NO2 : KRO2NO*0.996 ; -{xx.} C5_RO2_O9 + NO = C5_RO_O8 + NO2 : KRO2NO*0.98 ; -{xx.} C5_RO2_O10 + NO = C5_RO_O9 + NO2 : KRO2NO*0.98 ; - -#RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo2_RO_O6 = BZeo_RO2_O8 : KDEC*0.90 ; -{866.} BZo2_RO_O8 = BZeo_RO2_O10 : KDEC*0.85 ; -{867.} BZeo2_RO_O5 = BZo_RO2_O7 : KDEC*0.90 ; -{868.} BZeo2_RO_O7 = BZo_RO2_O9 : KDEC*0.90 ; -{869.} BZeo2_RO_O9 = BZo_RO2_O11 : KDEC*0.40 ; -{xxx.} C5_RO_O5 = C5_RO2_O7 : KDEC*0.90 ; -{xxx.} C5_RO_O6 = C5_RO2_O8 : KDEC*0.90 ; -{xxx.} C5_RO_O7 = C5_RO2_O9 : KDEC*0.85 ; -{xxx.} C5_RO_O8 = C5_RO2_O10 : KDEC*0.70 ; - -#Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo2_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.05 ; -{871.} BZo2_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.10 ; -{872.} BZo2_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.60 ; -{872.} BZo2_RO_O10 = BZo_RCO_O8_O + HO2 : KDEC*0.35 ; -{873.} BZeo2_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.05 ; -{874.} BZeo2_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.05 ; -{875.} BZeo2_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.55 ; -{xxx.} C5_RO_O5 = C5e_O4_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = C5_O5_O + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = C5e_O6_O + HO2 : KDEC*0.10 ; -{xxx.} C5_RO_O8 = C5_O7_O + HO2 : KDEC*0.25 ; -{xxx.} C5_RO_O9 = C5e_O8_O + HO2 : KDEC*0.50 ; -{xxx.} C5_RO_O9 = C5_O7_O + HO2 : KDEC*0.45 ; - - -#RO fragmentation: RO -> fragdummy -{876.} BZo2_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{877.} BZo2_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{878.} BZo2_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{879.} BZeo2_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{880.} BZeo2_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{881.} BZeo2_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O5 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O6 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O7 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O8 = MALDIAL + CO + HO2 : KDEC*0.05 ; -{xxx.} C5_RO_O9 = MALDIAL + CO + HO2 : KDEC*0.05 ; - - - - - - - -#Peroxy radicals reacting with NO to form RCHO: -> RO2 + NO -> RCHO + NO2 + HO2 -#more detailed RO2 + NO -> RO + NO2; fast addition of O2 then: RCHO + HO2 -{29.} BZo_RO2_O7 + NO = BZo_O5_O + NO2 + HO2 : KRO2NO*0.1 ; -{30.} BZo_RO2_O9 + NO = BZo_O7_O + NO2 + HO2 : KRO2NO*0.02 ; -{31.} BZo_RO2_O11 + NO = BZo_O9_O + NO2 + HO2 : KRO2NO*0.03 ; -{32.} BZeo_RO2_O6 + NO = BZeo_O4_O + NO2 + HO2 : KRO2NO*0.1 ; -{33.} BZeo_RO2_O8 + NO = BZeo_O6_O + NO2 + HO2 : KRO2NO*0.1 ; -{34.} BZeo_RO2_O10 + NO = BZeo_O8_O + NO2 + HO2 : KRO2NO*0.4 ; - -#Peroxy radicals reacting with HO2 forming closed shell with -OOH: RO2 + HO2 -> ROOH -{35.} BZo_RO2_O7 + HO2 = BZo_O5_OOH : KRO2HO2*0.77*0.01 ; -{36.} BZo_RO2_O9 + HO2 = BZo_O7_OOH : KRO2HO2*0.77*0.06 ; -{37.} BZo_RO2_O11 + HO2 = BZo_O9_OOH : KRO2HO2*0.77*0.2 ; -{38.} BZeo_RO2_O6 + HO2 = BZeo_O4_OOH : KRO2HO2*0.77*0.6 ; -{39.} BZeo_RO2_O8 + HO2 = BZeo_O6_OOH : KRO2HO2*0.77*0.04 ; -{40.} BZeo_RO2_O10 + HO2 = BZeo_O8_OOH : KRO2HO2*0.77*0.55 ; -{41.} C5_RO2_O6 + HO2 = C5e_O4_OOH : KRO2HO2*0.706*0.005 ; -{42.} C5_RO2_O7 + HO2 = C5_O5_OOH : KRO2HO2*0.706*0.3 ; -{43.} C5_RO2_O8 + HO2 = C5e_O6_OOH : KRO2HO2*0.706*0.6 ; -{44.} C5_RO2_O9 + HO2 = C5_O7_OOH : KRO2HO2*0.706*0.1 ; -{45.} C5_RO2_O10 + HO2 = C5e_O8_OOH : KRO2HO2*0.706*0.6 ; - -#RO2 reacting with sum of RO2s forming alkoxy radical by O removal: -#RO2* + sum(RO2) -> RO* -{46.} BZo_RO2_O7 = BZo_RO_O6 : RO2*2.62e-11*0.6*0.4; -{47.} BZo_RO2_O9 = BZo_RO_O8 : RO2*5.38e-11*0.6*0.4; -{48.} BZo_RO2_O11 = BZo_RO_O10 : RO2*8.14e-11*0.6*0.4; -{49.} BZeo_RO2_O6 = BZeo_RO_O5 : RO2*1.24e-11*0.6*0.4; -{50.} BZeo_RO2_O8 = BZeo_RO_O7 : RO2*4e-11*0.6*0.4; -{51.} BZeo_RO2_O10 = BZeo_RO_O9 : RO2*6.76e-11*0.6*0.4; - - - -#RO2 reacting with HO2 forming RO + O2 + OH: -#RO2* + HO2 -> RO* + O2 + OH -{52.} BZo_RO2_O7 + HO2 = BZo_RO_O6 + OH : KRO2HO2*0.99*0.77; -{53.} BZo_RO2_O9 + HO2 = BZo_RO_O8 + OH: KRO2HO2*0.92*0.77; -{54.} BZo_RO2_O11 + HO2 = BZo_RO_O10 + OH: KRO2HO2*0.85*0.77; -{55.} BZeo_RO2_O6 + HO2 = BZeo_RO_O5 + OH: KRO2HO2*0.4*0.77; -{56.} BZeo_RO2_O8 + HO2 = BZeo_RO_O7 + OH: KRO2HO2*0.98*0.77; -{57.} BZeo_RO2_O10 + HO2 = BZeo_RO_O9 + OH: KRO2HO2*0.45*0.77; -{58.} C5_RO2_O6 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.995*0.77; -{59.} C5_RO2_O7 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{60.} C5_RO2_O8 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; -{61.} C5_RO2_O9 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.9*0.77; -{62.} C5_RO2_O10 + HO2 = MALDIAL + CO + HO2 : KRO2HO2*0.4*0.77; - -#RO2 reacting with sum of RO2s forming R=O by OH removal: -#RO2" + sum(RO2) -> R=O"; CxHyOz -> CxH(y-1)O(z-1) -{63.} BZo_RO2_O7 = BZo_O5_O : RO2*2.62e-11*0.2*0.4; -{64.} BZo_RO2_O9 = BZo_O7_O : RO2*5.38e-11*0.2*0.4; -{65.} BZo_RO2_O11 = BZo_O9_O : RO2*8.14e-11*0.2*0.4; -{66.} BZeo_RO2_O6 = BZeo_O4_O : RO2*1.24e-11*0.2*0.4; -{67.} BZeo_RO2_O8 = BZeo_O6_O : RO2*4e-11*0.2*0.4; -{68.} BZeo_RO2_O10 = BZeo_O8_O : RO2*6.76e-11*0.2*0.4; -{69.} C5_RO2_O6 = C5e_O4_O : RO2*2.97e-11*0.2*0.4; -{70.} C5_RO2_O7 = C5_O5_O : RO2*4.34e-11*0.2*0.4; -{71.} C5_RO2_O8 = C5e_O6_O : RO2*5.72e-11*0.2*0.4; -{72.} C5_RO2_O9 = C5_O7_O : RO2*7.1e-11*0.2*0.4; -{73.} C5_RO2_O10 = C5e_O8_O : RO2*8.48e-11*0.2*0.4; - -#RO2 reacting with sum of RO2s forming ROH by O removal and H addition: -#RO2" + sum(RO2) -> ROH"; CxHyOz -> CxH(y+1)O(z-1) -{74.} BZo_RO2_O7 = BZo_O4_2OH : RO2*2.62e-11*0.21*0.4; -{75.} BZo_RO2_O9 = BZo_O6_2OH : RO2*5.38e-11*0.21*0.4; -{76.} BZo_RO2_O11 = BZo_O8_2OH : RO2*8.14e-11*0.21*0.4; -{77.} BZeo_RO2_O6 = BZeo_O3_2OH : RO2*1.24e-11*0.21*0.4; -{78.} BZeo_RO2_O8 = BZeo_O5_2OH : RO2*4e-11*0.21*0.4; -{79.} BZeo_RO2_O10 = BZeo_O7_2OH : RO2*6.76e-11*0.21*0.4; -{80.} C5_RO2_O6 = C5e_O3_2OH : RO2*2.97e-11*0.21*0.4; -{81.} C5_RO2_O7 = C5_O4_2OH : RO2*4.34e-11*0.21*0.4; -{82.} C5_RO2_O8 = C5e_O5_2OH : RO2*5.72e-11*0.21*0.4; -{83.} C5_RO2_O9 = C5_O6_2OH : RO2*7.1e-11*0.21*0.4; -{84.} C5_RO2_O10 = C5e_O7_2OH : RO2*8.48e-11*0.21*0.4; - -#RO2 dimer formation: RO2 + RO2" -> ROOR" -# ROOR formation: BZo_RO2_O7 -{85.} BZo_RO2_O7 + BZo_RO2_O7 = BZoO6_BZoO6 : 4.17e-11*1.0 ; -{86.} BZo_RO2_O7 + BZo_RO2_O9 = BZoO6_BZoO8 : 1.e-10*1.0 ; -{87.} BZo_RO2_O7 + BZo_RO2_O11 = BZoO6_BZoO10 : 9.69e-11*1.0 ; -{88.} BZo_RO2_O7 + BZeo_RO2_O6 = BZoO6_BZeoO5 : 2.79e-11*1.0 ; -{89.} BZo_RO2_O7 + BZeo_RO2_O8 = BZoO6_BZeoO7 : 5.55e-11*1.0 ; -{90.} BZo_RO2_O7 + BZeo_RO2_O10 = BZoO6_BZeoO9 : 8.31e-11*1.0 ; -{91.} BZo_RO2_O7 + C5_RO2_O6 = BZoO6_C5eO5 : 4.51e-11*1.0 ; -{92.} BZo_RO2_O7 + C5_RO2_O7 = BZoO6_C5O6 : 5.89e-11*1.0 ; -{93.} BZo_RO2_O7 + C5_RO2_O8 = BZoO6_C5eO7 : 7.27e-11*1.0 ; -{94.} BZo_RO2_O7 + C5_RO2_O9 = BZoO6_C5O8 : 8.65e-11*1.0 ; -{95.} BZo_RO2_O7 + C5_RO2_O10 = BZoO6_C5eO9 : 1e-10*1.0 ; -{96.} BZo_RO2_O7 + BZBIPERO2 = BZoO6_BZBI : 1.41e-11*0.15 ; -{97.} BZo_RO2_O7 + BZEMUCCO3 = BZoO6_BZMUa : 1.24e-11*1.0 ; -{98.} BZo_RO2_O7 + BZEMUCO2 = BZoO6_BZMUb : 2.79e-11*1.0 ; -{99.} BZo_RO2_O7 + C5DIALO2 = BZoO6_C5DI : 3e-13*1.0 ; -{100.} BZo_RO2_O7 + NPHENO2 = BZoO6_NPHa : 6.67e-11*1.0 ; -{101.} BZo_RO2_O7 + PHENO2 = BZoO6_PHEN : 2.79e-11*1.0 ; -{102.} BZo_RO2_O7 + MALDIALCO3 = BZoO6_MALa : 3e-13*1.0 ; -{103.} BZo_RO2_O7 + EPXDLCO3 = BZoO6_EPX : 3e-13*1.0 ; -{104.} BZo_RO2_O7 + C3DIALO2 = BZoO6_C3DI : 3e-13*1.0 ; -{105.} BZo_RO2_O7 + MALDIALO2 = BZoO6_MALb : 3e-13*1.0 ; -{106.} BZo_RO2_O7 + C6H5O2 = BZoO6_C6a : 3e-13*1.0 ; -{107.} BZo_RO2_O7 + NBZFUO2 = BZoO6_NBZa : 3.05e-11*1.0 ; -{108.} BZo_RO2_O7 + BZFUO2 = BZoO6_BZFU : 3e-13*1.0 ; -{109.} BZo_RO2_O7 + HCOCOHCO3 = BZoO6_C3a : 3e-13*1.0 ; -{110.} BZo_RO2_O7 + CATEC1O2 = BZoO6_CATE : 3e-13*1.0 ; -{111.} BZo_RO2_O7 + HCOCO3 = BZoO6_C2a : 3e-13*1.0 ; -{112.} BZo_RO2_O7 + HCOCH2O2 = BZoO6_C2b : 3e-13*1.0 ; -{113.} BZo_RO2_O7 + NPHEN1O2 = BZoO6_NPHb : 9.78e-12*1.0 ; -{114.} BZo_RO2_O7 + NNCATECO2 = BZoO6_NNC : 1e-10*1.0 ; -{115.} BZo_RO2_O7 + NCATECO2 = BZoO6_NCAT : 8.05e-11*1.0 ; -{116.} BZo_RO2_O7 + NBZQO2 = BZoO6_NBZb : 5.12e-11*1.0 ; -{117.} BZo_RO2_O7 + PBZQO2 = BZoO6_PBZ : 1.24e-11*1.0 ; -{118.} BZo_RO2_O7 + MALANHYO2 = BZoO6_MALc : 3.75e-12*1.0 ; -{119.} BZo_RO2_O7 + NDNPHENO2 = BZoO6_NDN : 1e-10*1.0 ; -{120.} BZo_RO2_O7 + DNPHENO2 = BZoO6_DNP : 1e-10*1.0 ; -{121.} BZo_RO2_O7 + HOCH2CO3 = BZoO6_C2c : 3e-13*1.0 ; -{122.} BZo_RO2_O7 + C5CO2OHCO3 = BZoO6_C5a : 2.62e-11*1.0 ; -{123.} BZo_RO2_O7 + C4CO2DBCO3 = BZoO6_C4a : 3e-13*1.0 ; -# ROOR formation: BZo_RO2_O9 -{124.} BZo_RO2_O9 + BZo_RO2_O9 = BZoO8_BZoO8 : 9.69e-11*1.0 ; -{125.} BZo_RO2_O9 + BZo_RO2_O11 = BZoO8_BZoO10 : 1e-10*1.0 ; -{126.} BZo_RO2_O9 + BZeo_RO2_O6 = BZoO8_BZeoO5 : 5.55e-11*1.0 ; -{127.} BZo_RO2_O9 + BZeo_RO2_O8 = BZoO8_BZeoO7 : 8.31e-11*1.0 ; -{128.} BZo_RO2_O9 + BZeo_RO2_O10 = BZoO8_BZeoO9 : 1e-10*1.0 ; -{129.} BZo_RO2_O9 + C5_RO2_O6 = BZoO8_C5eO5 : 7.27e-11*1.0 ; -{130.} BZo_RO2_O9 + C5_RO2_O7 = BZoO8_C5O6 : 8.65e-11*1.0 ; -{131.} BZo_RO2_O9 + C5_RO2_O8 = BZoO8_C5eO7 : 1e-10*1.0 ; -{132.} BZo_RO2_O9 + C5_RO2_O9 = BZoO8_C5O8 : 1e-10*1.0 ; -{133.} BZo_RO2_O9 + C5_RO2_O10 = BZoO8_C5eO9 : 1e-10*1.0 ; -{134.} BZo_RO2_O9 + BZBIPERO2 = BZoO8_BZBI : 4.17e-11*0.5 ; -{135.} BZo_RO2_O9 + BZEMUCCO3 = BZoO8_BZMUa : 4e-11*1.0 ; -{136.} BZo_RO2_O9 + BZEMUCO2 = BZoO8_BZMUb : 5.55e-11*1.0 ; -{137.} BZo_RO2_O9 + C5DIALO2 = BZoO8_C5DI : 1.58e-11*1.0 ; -{138.} BZo_RO2_O9 + NPHENO2 = BZoO8_NPHa : 9.43e-11*1.0 ; -{139.} BZo_RO2_O9 + PHENO2 = BZoO8_PHEN : 5.55e-11*1.0 ; -{140.} BZo_RO2_O9 + MALDIALCO3 = BZoO8_MALa : 3.75e-12*1.0 ; -{141.} BZo_RO2_O9 + EPXDLCO3 = BZoO8_EPX : 1.75e-11*1.0 ; -{142.} BZo_RO2_O9 + C3DIALO2 = BZoO8_C3DI : 3e-13*1.0 ; -{143.} BZo_RO2_O9 + MALDIALO2 = BZoO8_MALb : 1.93e-11*1.0 ; -{144.} BZo_RO2_O9 + C6H5O2 = BZoO8_C6a : 3e-13*1.0 ; -{145.} BZo_RO2_O9 + NBZFUO2 = BZoO8_NBZa : 5.81e-11*1.0 ; -{146.} BZo_RO2_O9 + BZFUO2 = BZoO8_BZFU : 1.93e-11*1.0 ; -{147.} BZo_RO2_O9 + HCOCOHCO3 = BZoO8_C3a : 7.2e-12*1.0 ; -{148.} BZo_RO2_O9 + CATEC1O2 = BZoO8_CATE : 1.24e-11*1.0 ; -{149.} BZo_RO2_O9 + HCOCO3 = BZoO8_C2a : 3e-13*1.0 ; -{150.} BZo_RO2_O9 + HCOCH2O2 = BZoO8_C2b : 3e-13*1.0 ; -{151.} BZo_RO2_O9 + NPHEN1O2 = BZoO8_NPHb : 3.74e-11*1.0 ; -{152.} BZo_RO2_O9 + NNCATECO2 = BZoO8_NNC : 1e-10*1.0 ; -{153.} BZo_RO2_O9 + NCATECO2 = BZoO8_NCAT : 1e-10*1.0 ; -{154.} BZo_RO2_O9 + NBZQO2 = BZoO8_NBZb : 7.87e-11*1.0 ; -{155.} BZo_RO2_O9 + PBZQO2 = BZoO8_PBZ : 4e-11*1.0 ; -{156.} BZo_RO2_O9 + MALANHYO2 = BZoO8_MALc : 3.13e-11*1.0 ; -{157.} BZo_RO2_O9 + NDNPHENO2 = BZoO8_NDN : 1e-10*1.0 ; -{158.} BZo_RO2_O9 + DNPHENO2 = BZoO8_DNP : 1e-10*1.0 ; -{159.} BZo_RO2_O9 + HOCH2CO3 = BZoO8_C2c : 3e-13*1.0 ; -{160.} BZo_RO2_O9 + C5CO2OHCO3 = BZoO8_C5a : 5.37e-11*1.0 ; -{161.} BZo_RO2_O9 + C4CO2DBCO3 = BZoO8_C4a : 2.79e-11*1.0 ; -# ROOR formation: BZo_RO2_O11 -{162.} BZo_RO2_O11 + BZo_RO2_O11 = BZoO10_BZoO10 : 1e-10*1.0 ; -{163.} BZo_RO2_O11 + BZeo_RO2_O6 = BZoO10_BZeoO5 : 8.31e-11*1.0 ; -{164.} BZo_RO2_O11 + BZeo_RO2_O8 = BZoO10_BZeoO7 : 1e-10*1.0 ; -{165.} BZo_RO2_O11 + BZeo_RO2_O10 = BZoO10_BZeoO9 : 1e-10*1.0 ; -{166.} BZo_RO2_O11 + C5_RO2_O6 = BZoO10_C5eO5 : 1e-10*1.0 ; -{167.} BZo_RO2_O11 + C5_RO2_O7 = BZoO10_C5O6 : 1e-10*1.0 ; -{168.} BZo_RO2_O11 + C5_RO2_O8 = BZoO10_C5eO7 : 1e-10*1.0 ; -{169.} BZo_RO2_O11 + C5_RO2_O9 = BZoO10_C5O8 : 1e-10*1.0 ; -{170.} BZo_RO2_O11 + C5_RO2_O10 = BZoO10_C5eO9 : 1e-10*1.0 ; -{171.} BZo_RO2_O11 + BZBIPERO2 = BZoO10_BZBI : 1.e-10*1.0 ; -{172.} BZo_RO2_O11 + BZEMUCCO3 = BZoO10_BZMUa : 6.75e-11*1.0 ; -{173.} BZo_RO2_O11 + BZEMUCO2 = BZoO10_BZMUb : 8.31e-11*1.0 ; -{174.} BZo_RO2_O11 + C5DIALO2 = BZoO10_C5DI : 4.34e-11*1.0 ; -{175.} BZo_RO2_O11 + NPHENO2 = BZoO10_NPHa : 1e-10*1.0 ; -{176.} BZo_RO2_O11 + PHENO2 = BZoO10_PHEN : 8.31e-11*1.0 ; -{177.} BZo_RO2_O11 + MALDIALCO3 = BZoO10_MALa : 3.13e-11*1.0 ; -{178.} BZo_RO2_O11 + EPXDLCO3 = BZoO10_EPX : 4.51e-11*1.0 ; -{179.} BZo_RO2_O11 + C3DIALO2 = BZoO10_C3DI : 2.1e-11*1.0 ; -{180.} BZo_RO2_O11 + MALDIALO2 = BZoO10_MALb : 4.69e-11*1.0 ; -{181.} BZo_RO2_O11 + C6H5O2 = BZoO10_C6a : 2.62e-11*1.0 ; -{182.} BZo_RO2_O11 + NBZFUO2 = BZoO10_NBZa : 8.56e-11*1.0 ; -{183.} BZo_RO2_O11 + BZFUO2 = BZoO10_BZFU : 4.69e-11*1.0 ; -{184.} BZo_RO2_O11 + HCOCOHCO3 = BZoO10_C3a : 3.48e-11*1.0 ; -{185.} BZo_RO2_O11 + CATEC1O2 = BZoO10_CATE : 4e-11*1.0 ; -{186.} BZo_RO2_O11 + HCOCO3 = BZoO10_C2a : 8.92e-12*1.0 ; -{187.} BZo_RO2_O11 + HCOCH2O2 = BZoO10_C2b : 3e-13*1.0 ; -{188.} BZo_RO2_O11 + NPHEN1O2 = BZoO10_NPHb : 6.5e-11*1.0 ; -{189.} BZo_RO2_O11 + NNCATECO2 = BZoO10_NNC : 1e-10*1.0 ; -{190.} BZo_RO2_O11 + NCATECO2 = BZoO10_NCAT : 1e-10*1.0 ; -{191.} BZo_RO2_O11 + NBZQO2 = BZoO10_NBZb : 1e-10*1.0 ; -{192.} BZo_RO2_O11 + PBZQO2 = BZoO10_PBZ : 6.75e-11*1.0 ; -{193.} BZo_RO2_O11 + MALANHYO2 = BZoO10_MALc : 5.89e-11*1.0 ; -{194.} BZo_RO2_O11 + NDNPHENO2 = BZoO10_NDN : 1e-10*1.0 ; -{195.} BZo_RO2_O11 + DNPHENO2 = BZoO10_DNP : 1e-10*1.0 ; -{196.} BZo_RO2_O11 + HOCH2CO3 = BZoO10_C2c : 1.06e-11*1.0 ; -{197.} BZo_RO2_O11 + C5CO2OHCO3 = BZoO10_C5a : 8.13e-11*1.0 ; -{198.} BZo_RO2_O11 + C4CO2DBCO3 = BZoO10_C4a : 5.55e-11*1.0 ; -# ROOR formation: BZeo_RO2_O6 -{199.} BZeo_RO2_O6 + BZeo_RO2_O6 = BZeoO5_BZeoO5 : 1.41e-11*1.0 ; -{200.} BZeo_RO2_O6 + BZeo_RO2_O8 = BZeoO5_BZeoO7 : 4.17e-11*1.0 ; -{201.} BZeo_RO2_O6 + BZeo_RO2_O10 = BZeoO5_BZeoO9 : 1.e-10*1.0 ; -{202.} BZeo_RO2_O6 + C5_RO2_O6 = BZeoO5_C5eO5 : 3.13e-11*1.0 ; -{203.} BZeo_RO2_O6 + C5_RO2_O7 = BZeoO5_C5O6 : 4.51e-11*1.0 ; -{204.} BZeo_RO2_O6 + C5_RO2_O8 = BZeoO5_C5eO7 : 5.89e-11*1.0 ; -{205.} BZeo_RO2_O6 + C5_RO2_O9 = BZeoO5_C5O8 : 7.27e-11*1.0 ; -{206.} BZeo_RO2_O6 + C5_RO2_O10 = BZeoO5_C5eO9 : 8.65e-11*1.0 ; -{207.} BZeo_RO2_O6 + BZBIPERO2 = BZeoO5_BZBI : 3e-13*1.0 ; -{208.} BZeo_RO2_O6 + BZEMUCCO3 = BZeoO5_BZMUa : 3e-13*1.0 ; -{209.} BZeo_RO2_O6 + BZEMUCO2 = BZeoO5_BZMUb : 1.41e-11*1.0 ; -{210.} BZeo_RO2_O6 + C5DIALO2 = BZeoO5_C5DI : 3e-13*1.0 ; -{211.} BZeo_RO2_O6 + NPHENO2 = BZeoO5_NPHa : 5.29e-11*1.0 ; -{212.} BZeo_RO2_O6 + PHENO2 = BZeoO5_PHEN : 1.41e-11*1.0 ; -{213.} BZeo_RO2_O6 + MALDIALCO3 = BZeoO5_MALa : 3e-13*1.0 ; -{214.} BZeo_RO2_O6 + EPXDLCO3 = BZeoO5_EPX : 3e-13*1.0 ; -{215.} BZeo_RO2_O6 + C3DIALO2 = BZeoO5_C3DI : 3e-13*1.0 ; -{216.} BZeo_RO2_O6 + MALDIALO2 = BZeoO5_MALb : 3e-13*1.0 ; -{217.} BZeo_RO2_O6 + C6H5O2 = BZeoO5_C6a : 3e-13*1.0 ; -{218.} BZeo_RO2_O6 + NBZFUO2 = BZeoO5_NBZa : 1.67e-11*1.0 ; -{219.} BZeo_RO2_O6 + BZFUO2 = BZeoO5_BZFU : 3e-13*1.0 ; -{220.} BZeo_RO2_O6 + HCOCOHCO3 = BZeoO5_C3a : 3e-13*1.0 ; -{221.} BZeo_RO2_O6 + CATEC1O2 = BZeoO5_CATE : 3e-13*1.0 ; -{222.} BZeo_RO2_O6 + HCOCO3 = BZeoO5_C2a : 3e-13*1.0 ; -{223.} BZeo_RO2_O6 + HCOCH2O2 = BZeoO5_C2b : 3e-13*1.0 ; -{224.} BZeo_RO2_O6 + NPHEN1O2 = BZeoO5_NPHb : 3e-13*1.0 ; -{225.} BZeo_RO2_O6 + NNCATECO2 = BZeoO5_NNC : 1e-10*1.0 ; -{226.} BZeo_RO2_O6 + NCATECO2 = BZeoO5_NCAT : 6.67e-11*1.0 ; -{227.} BZeo_RO2_O6 + NBZQO2 = BZeoO5_NBZb : 3.74e-11*1.0 ; -{228.} BZeo_RO2_O6 + PBZQO2 = BZeoO5_PBZ : 3e-13*1.0 ; -{229.} BZeo_RO2_O6 + MALANHYO2 = BZeoO5_MALc : 3e-13*1.0 ; -{230.} BZeo_RO2_O6 + NDNPHENO2 = BZeoO5_NDN : 1e-10*1.0 ; -{231.} BZeo_RO2_O6 + DNPHENO2 = BZeoO5_DNP : 9.17e-11*1.0 ; -{232.} BZeo_RO2_O6 + HOCH2CO3 = BZeoO5_C2c : 3e-13*1.0 ; -{233.} BZeo_RO2_O6 + C5CO2OHCO3 = BZeoO5_C5a : 1.24e-11*1.0 ; -{234.} BZeo_RO2_O6 + C4CO2DBCO3 = BZeoO5_C4a : 3e-13*1.0 ; -# ROOR formation: BZeo_RO2_O8 -{235.} BZeo_RO2_O8 + BZeo_RO2_O8 = BZeoO7_BZeoO7 : 1.e-10*1.0 ; -{236.} BZeo_RO2_O8 + BZeo_RO2_O10 = BZeoO7_BZeoO9 : 9.69e-11*1.0 ; -{237.} BZeo_RO2_O8 + C5_RO2_O6 = BZeoO7_C5eO5 : 5.89e-11*1.0 ; -{238.} BZeo_RO2_O8 + C5_RO2_O7 = BZeoO7_C5O6 : 7.27e-11*1.0 ; -{239.} BZeo_RO2_O8 + C5_RO2_O8 = BZeoO7_C5eO7 : 8.65e-11*1.0 ; -{240.} BZeo_RO2_O8 + C5_RO2_O9 = BZeoO7_C5O8 : 1e-10*1.0 ; -{241.} BZeo_RO2_O8 + C5_RO2_O10 = BZeoO7_C5eO9 : 1e-10*1.0 ; -{242.} BZeo_RO2_O8 + BZBIPERO2 = BZeoO7_BZBI : 2.79e-11*0.3 ; -{243.} BZeo_RO2_O8 + BZEMUCCO3 = BZeoO7_BZMUa : 2.62e-11*1.0 ; -{244.} BZeo_RO2_O8 + BZEMUCO2 = BZeoO7_BZMUb : 4.17e-11*1.0 ; -{245.} BZeo_RO2_O8 + C5DIALO2 = BZeoO7_C5DI : 2.02e-12*1.0 ; -{246.} BZeo_RO2_O8 + NPHENO2 = BZeoO7_NPHa : 8.05e-11*1.0 ; -{247.} BZeo_RO2_O8 + PHENO2 = BZeoO7_PHEN : 4.17e-11*1.0 ; -{248.} BZeo_RO2_O8 + MALDIALCO3 = BZeoO7_MALa : 3e-13*1.0 ; -{249.} BZeo_RO2_O8 + EPXDLCO3 = BZeoO7_EPX : 3.75e-12*1.0 ; -{250.} BZeo_RO2_O8 + C3DIALO2 = BZeoO7_C3DI : 3e-13*1.0 ; -{251.} BZeo_RO2_O8 + MALDIALO2 = BZeoO7_MALb : 5.47e-12*1.0 ; -{252.} BZeo_RO2_O8 + C6H5O2 = BZeoO7_C6a : 3e-13*1.0 ; -{253.} BZeo_RO2_O8 + NBZFUO2 = BZeoO7_NBZa : 4.43e-11*1.0 ; -{254.} BZeo_RO2_O8 + BZFUO2 = BZeoO7_BZFU : 5.47e-12*1.0 ; -{255.} BZeo_RO2_O8 + HCOCOHCO3 = BZeoO7_C3a : 3e-13*1.0 ; -{256.} BZeo_RO2_O8 + CATEC1O2 = BZeoO7_CATE : 3e-13*1.0 ; -{257.} BZeo_RO2_O8 + HCOCO3 = BZeoO7_C2a : 3e-13*1.0 ; -{258.} BZeo_RO2_O8 + HCOCH2O2 = BZeoO7_C2b : 3e-13*1.0 ; -{259.} BZeo_RO2_O8 + NPHEN1O2 = BZeoO7_NPHb : 2.36e-11*1.0 ; -{260.} BZeo_RO2_O8 + NNCATECO2 = BZeoO7_NNC : 1e-10*1.0 ; -{261.} BZeo_RO2_O8 + NCATECO2 = BZeoO7_NCAT : 9.43e-11*1.0 ; -{262.} BZeo_RO2_O8 + NBZQO2 = BZeoO7_NBZb : 6.5e-11*1.0 ; -{263.} BZeo_RO2_O8 + PBZQO2 = BZeoO7_PBZ : 2.62e-11*1.0 ; -{264.} BZeo_RO2_O8 + MALANHYO2 = BZeoO7_MALc : 1.75e-11*1.0 ; -{265.} BZeo_RO2_O8 + NDNPHENO2 = BZeoO7_NDN : 1e-10*1.0 ; -{266.} BZeo_RO2_O8 + DNPHENO2 = BZeoO7_DNP : 1e-10*1.0 ; -{267.} BZeo_RO2_O8 + HOCH2CO3 = BZeoO7_C2c : 3e-13*1.0 ; -{268.} BZeo_RO2_O8 + C5CO2OHCO3 = BZeoO7_C5a : 4e-11*1.0 ; -{269.} BZeo_RO2_O8 + C4CO2DBCO3 = BZeoO7_C4a : 1.41e-11*1.0 ; -# ROOR formation: BZeo_RO2_O10 -{270.} BZeo_RO2_O10 + BZeo_RO2_O10 = BZeoO9_BZeoO9 : 1e-10*1.0 ; -{271.} BZeo_RO2_O10 + C5_RO2_O6 = BZeoO9_C5eO5 : 8.65e-11*1.0 ; -{272.} BZeo_RO2_O10 + C5_RO2_O7 = BZeoO9_C5O6 : 1e-10*1.0 ; -{273.} BZeo_RO2_O10 + C5_RO2_O8 = BZeoO9_C5eO7 : 1e-10*1.0 ; -{274.} BZeo_RO2_O10 + C5_RO2_O9 = BZeoO9_C5O8 : 1e-10*1.0 ; -{275.} BZeo_RO2_O10 + C5_RO2_O10 = BZeoO9_C5eO9 : 1e-10*1.0 ; -{276.} BZeo_RO2_O10 + BZBIPERO2 = BZeoO9_BZBI : 5.55e-11*1.0 ; -{277.} BZeo_RO2_O10 + BZEMUCCO3 = BZeoO9_BZMUa : 5.37e-11*1.0 ; -{278.} BZeo_RO2_O10 + BZEMUCO2 = BZeoO9_BZMUb : 1.e-10*1.0 ; -{279.} BZeo_RO2_O10 + C5DIALO2 = BZeoO9_C5DI : 2.96e-11*1.0 ; -{280.} BZeo_RO2_O10 + NPHENO2 = BZeoO9_NPHa : 1e-10*1.0 ; -{281.} BZeo_RO2_O10 + PHENO2 = BZeoO9_PHEN : 1.e-10*1.0 ; -{282.} BZeo_RO2_O10 + MALDIALCO3 = BZeoO9_MALa : 1.75e-11*1.0 ; -{283.} BZeo_RO2_O10 + EPXDLCO3 = BZeoO9_EPX : 3.13e-11*1.0 ; -{284.} BZeo_RO2_O10 + C3DIALO2 = BZeoO9_C3DI : 7.2e-12*1.0 ; -{285.} BZeo_RO2_O10 + MALDIALO2 = BZeoO9_MALb : 3.31e-11*1.0 ; -{286.} BZeo_RO2_O10 + C6H5O2 = BZeoO9_C6a : 1.24e-11*1.0 ; -{287.} BZeo_RO2_O10 + NBZFUO2 = BZeoO9_NBZa : 7.19e-11*1.0 ; -{288.} BZeo_RO2_O10 + BZFUO2 = BZeoO9_BZFU : 3.31e-11*1.0 ; -{289.} BZeo_RO2_O10 + HCOCOHCO3 = BZeoO9_C3a : 2.1e-11*1.0 ; -{290.} BZeo_RO2_O10 + CATEC1O2 = BZeoO9_CATE : 2.62e-11*1.0 ; -{291.} BZeo_RO2_O10 + HCOCO3 = BZeoO9_C2a : 3e-13*1.0 ; -{292.} BZeo_RO2_O10 + HCOCH2O2 = BZeoO9_C2b : 3e-13*1.0 ; -{293.} BZeo_RO2_O10 + NPHEN1O2 = BZeoO9_NPHb : 5.12e-11*1.0 ; -{294.} BZeo_RO2_O10 + NNCATECO2 = BZeoO9_NNC : 1e-10*1.0 ; -{295.} BZeo_RO2_O10 + NCATECO2 = BZeoO9_NCAT : 1e-10*1.0 ; -{296.} BZeo_RO2_O10 + NBZQO2 = BZeoO9_NBZb : 9.25e-11*1.0 ; -{297.} BZeo_RO2_O10 + PBZQO2 = BZeoO9_PBZ : 5.37e-11*1.0 ; -{298.} BZeo_RO2_O10 + MALANHYO2 = BZeoO9_MALc : 4.51e-11*1.0 ; -{299.} BZeo_RO2_O10 + NDNPHENO2 = BZeoO9_NDN : 1e-10*1.0 ; -{300.} BZeo_RO2_O10 + DNPHENO2 = BZeoO9_DNP : 1e-10*1.0 ; -{301.} BZeo_RO2_O10 + HOCH2CO3 = BZeoO9_C2c : 3e-13*1.0 ; -{302.} BZeo_RO2_O10 + C5CO2OHCO3 = BZeoO9_C5a : 6.75e-11*1.0 ; -{303.} BZeo_RO2_O10 + C4CO2DBCO3 = BZeoO9_C4a : 4.17e-11*1.0 ; -# ROOR formation: C5_RO2_O6 -{304.} C5_RO2_O6 + C5_RO2_O6 = C5eO5_C5eO5 : 4.86e-11*1.0 ; -{305.} C5_RO2_O6 + C5_RO2_O7 = C5eO5_C5O6 : 6.24e-11*1.0 ; -{306.} C5_RO2_O6 + C5_RO2_O8 = C5eO5_C5eO7 : 7.62e-11*1.0 ; -{307.} C5_RO2_O6 + C5_RO2_O9 = C5eO5_C5O8 : 9e-11*1.0 ; -{308.} C5_RO2_O6 + C5_RO2_O10 = C5eO5_C5eO9 : 1e-10*1.0 ; -{309.} C5_RO2_O6 + BZBIPERO2 = C5eO5_BZBI : 1.75e-11*1.0 ; -{310.} C5_RO2_O6 + BZEMUCCO3 = C5eO5_BZMUa : 1.58e-11*1.0 ; -{311.} C5_RO2_O6 + BZEMUCO2 = C5eO5_BZMUb : 3.13e-11*1.0 ; -{312.} C5_RO2_O6 + C5DIALO2 = C5eO5_C5DI : 3e-13*1.0 ; -{313.} C5_RO2_O6 + NPHENO2 = C5eO5_NPHa : 7.01e-11*1.0 ; -{314.} C5_RO2_O6 + PHENO2 = C5eO5_PHEN : 3.13e-11*1.0 ; -{315.} C5_RO2_O6 + MALDIALCO3 = C5eO5_MALa : 3e-13*1.0 ; -{316.} C5_RO2_O6 + EPXDLCO3 = C5eO5_EPX : 3e-13*1.0 ; -{317.} C5_RO2_O6 + C3DIALO2 = C5eO5_C3DI : 3e-13*1.0 ; -{318.} C5_RO2_O6 + MALDIALO2 = C5eO5_MALb : 3e-13*1.0 ; -{319.} C5_RO2_O6 + C6H5O2 = C5eO5_C6a : 3e-13*1.0 ; -{320.} C5_RO2_O6 + NBZFUO2 = C5eO5_NBZa : 3.39e-11*1.0 ; -{321.} C5_RO2_O6 + BZFUO2 = C5eO5_BZFU : 3e-13*1.0 ; -{322.} C5_RO2_O6 + HCOCOHCO3 = C5eO5_C3a : 3e-13*1.0 ; -{323.} C5_RO2_O6 + CATEC1O2 = C5eO5_CATE : 3e-13*1.0 ; -{324.} C5_RO2_O6 + HCOCO3 = C5eO5_C2a : 3e-13*1.0 ; -{325.} C5_RO2_O6 + HCOCH2O2 = C5eO5_C2b : 3e-13*1.0 ; -{326.} C5_RO2_O6 + NPHEN1O2 = C5eO5_NPHb : 1.32e-11*1.0 ; -{327.} C5_RO2_O6 + NNCATECO2 = C5eO5_NNC : 1e-10*1.0 ; -{328.} C5_RO2_O6 + NCATECO2 = C5eO5_NCAT : 8.39e-11*1.0 ; -{329.} C5_RO2_O6 + NBZQO2 = C5eO5_NBZb : 5.46e-11*1.0 ; -{330.} C5_RO2_O6 + PBZQO2 = C5eO5_PBZ : 1.58e-11*1.0 ; -{331.} C5_RO2_O6 + MALANHYO2 = C5eO5_MALc : 7.2e-12*1.0 ; -{332.} C5_RO2_O6 + NDNPHENO2 = C5eO5_NDN : 1e-10*1.0 ; -{333.} C5_RO2_O6 + DNPHENO2 = C5eO5_DNP : 1e-10*1.0 ; -{334.} C5_RO2_O6 + HOCH2CO3 = C5eO5_C2c : 3e-13*1.0 ; -{335.} C5_RO2_O6 + C5CO2OHCO3 = C5eO5_C5a : 2.96e-11*1.0 ; -{336.} C5_RO2_O6 + C4CO2DBCO3 = C5eO5_C4a : 3.75e-12*1.0 ; -# ROOR formation: C5_RO2_O7 -{337.} C5_RO2_O7 + C5_RO2_O7 = C5O6_C5O6 : 7.62e-11*1.0 ; -{338.} C5_RO2_O7 + C5_RO2_O8 = C5O6_C5eO7 : 9e-11*1.0 ; -{339.} C5_RO2_O7 + C5_RO2_O9 = C5O6_C5O8 : 1e-10*1.0 ; -{340.} C5_RO2_O7 + C5_RO2_O10 = C5O6_C5eO9 : 1e-10*1.0 ; -{341.} C5_RO2_O7 + BZBIPERO2 = C5O6_BZBI : 3.13e-11*1.0 ; -{342.} C5_RO2_O7 + BZEMUCCO3 = C5O6_BZMUa : 2.96e-11*1.0 ; -{343.} C5_RO2_O7 + BZEMUCO2 = C5O6_BZMUb : 4.51e-11*1.0 ; -{344.} C5_RO2_O7 + C5DIALO2 = C5O6_C5DI : 5.47e-12*1.0 ; -{345.} C5_RO2_O7 + NPHENO2 = C5O6_NPHa : 8.39e-11*1.0 ; -{346.} C5_RO2_O7 + PHENO2 = C5O6_PHEN : 4.51e-11*1.0 ; -{347.} C5_RO2_O7 + MALDIALCO3 = C5O6_MALa : 3e-13*1.0 ; -{348.} C5_RO2_O7 + EPXDLCO3 = C5O6_EPX : 7.2e-12*1.0 ; -{349.} C5_RO2_O7 + C3DIALO2 = C5O6_C3DI : 3e-13*1.0 ; -{350.} C5_RO2_O7 + MALDIALO2 = C5O6_MALb : 8.92e-12*1.0 ; -{351.} C5_RO2_O7 + C6H5O2 = C5O6_C6a : 3e-13*1.0 ; -{352.} C5_RO2_O7 + NBZFUO2 = C5O6_NBZa : 4.77e-11*1.0 ; -{353.} C5_RO2_O7 + BZFUO2 = C5O6_BZFU : 8.92e-12*1.0 ; -{354.} C5_RO2_O7 + HCOCOHCO3 = C5O6_C3a : 3e-13*1.0 ; -{355.} C5_RO2_O7 + CATEC1O2 = C5O6_CATE : 2.02e-12*1.0 ; -{356.} C5_RO2_O7 + HCOCO3 = C5O6_C2a : 3e-13*1.0 ; -{357.} C5_RO2_O7 + HCOCH2O2 = C5O6_C2b : 3e-13*1.0 ; -{358.} C5_RO2_O7 + NPHEN1O2 = C5O6_NPHb : 2.7e-11*1.0 ; -{359.} C5_RO2_O7 + NNCATECO2 = C5O6_NNC : 1e-10*1.0 ; -{360.} C5_RO2_O7 + NCATECO2 = C5O6_NCAT : 9.77e-11*1.0 ; -{361.} C5_RO2_O7 + NBZQO2 = C5O6_NBZb : 6.84e-11*1.0 ; -{362.} C5_RO2_O7 + PBZQO2 = C5O6_PBZ : 2.96e-11*1.0 ; -{363.} C5_RO2_O7 + MALANHYO2 = C5O6_MALc : 2.1e-11*1.0 ; -{364.} C5_RO2_O7 + NDNPHENO2 = C5O6_NDN : 1e-10*1.0 ; -{365.} C5_RO2_O7 + DNPHENO2 = C5O6_DNP : 1e-10*1.0 ; -{366.} C5_RO2_O7 + HOCH2CO3 = C5O6_C2c : 3e-13*1.0 ; -{367.} C5_RO2_O7 + C5CO2OHCO3 = C5O6_C5a : 4.34e-11*1.0 ; -{368.} C5_RO2_O7 + C4CO2DBCO3 = C5O6_C4a : 1.75e-11*1.0 ; -# ROOR formation: C5_RO2_O8 -{369.} C5_RO2_O8 + C5_RO2_O8 = C5eO7_C5eO7 : 1e-10*1.0 ; -{370.} C5_RO2_O8 + C5_RO2_O9 = C5eO7_C5O8 : 1e-10*1.0 ; -{371.} C5_RO2_O8 + C5_RO2_O10 = C5eO7_C5eO9 : 1e-10*1.0 ; -{372.} C5_RO2_O8 + BZBIPERO2 = C5eO7_BZBI : 4.51e-11*0.3 ; -{373.} C5_RO2_O8 + BZEMUCCO3 = C5eO7_BZMUa : 4.34e-11*1.0 ; -{374.} C5_RO2_O8 + BZEMUCO2 = C5eO7_BZMUb : 5.89e-11*1.0 ; -{375.} C5_RO2_O8 + C5DIALO2 = C5eO7_C5DI : 1.93e-11*1.0 ; -{376.} C5_RO2_O8 + NPHENO2 = C5eO7_NPHa : 9.77e-11*1.0 ; -{377.} C5_RO2_O8 + PHENO2 = C5eO7_PHEN : 5.89e-11*1.0 ; -{378.} C5_RO2_O8 + MALDIALCO3 = C5eO7_MALa : 7.2e-12*1.0 ; -{379.} C5_RO2_O8 + EPXDLCO3 = C5eO7_EPX : 2.1e-11*1.0 ; -{380.} C5_RO2_O8 + C3DIALO2 = C5eO7_C3DI : 3e-13*1.0 ; -{381.} C5_RO2_O8 + MALDIALO2 = C5eO7_MALb : 2.27e-11*1.0 ; -{382.} C5_RO2_O8 + C6H5O2 = C5eO7_C6a : 2.02e-12*1.0 ; -{383.} C5_RO2_O8 + NBZFUO2 = C5eO7_NBZa : 6.15e-11*1.0 ; -{384.} C5_RO2_O8 + BZFUO2 = C5eO7_BZFU : 2.27e-11*1.0 ; -{385.} C5_RO2_O8 + HCOCOHCO3 = C5eO7_C3a : 1.06e-11*1.0 ; -{386.} C5_RO2_O8 + CATEC1O2 = C5eO7_CATE : 1.58e-11*1.0 ; -{387.} C5_RO2_O8 + HCOCO3 = C5eO7_C2a : 3e-13*1.0 ; -{388.} C5_RO2_O8 + HCOCH2O2 = C5eO7_C2b : 3e-13*1.0 ; -{389.} C5_RO2_O8 + NPHEN1O2 = C5eO7_NPHb : 4.08e-11*1.0 ; -{390.} C5_RO2_O8 + NNCATECO2 = C5eO7_NNC : 1e-10*1.0 ; -{391.} C5_RO2_O8 + NCATECO2 = C5eO7_NCAT : 1e-10*1.0 ; -{392.} C5_RO2_O8 + NBZQO2 = C5eO7_NBZb : 8.22e-11*1.0 ; -{393.} C5_RO2_O8 + PBZQO2 = C5eO7_PBZ : 4.34e-11*1.0 ; -{394.} C5_RO2_O8 + MALANHYO2 = C5eO7_MALc : 3.48e-11*1.0 ; -{395.} C5_RO2_O8 + NDNPHENO2 = C5eO7_NDN : 1e-10*1.0 ; -{396.} C5_RO2_O8 + DNPHENO2 = C5eO7_DNP : 1e-10*1.0 ; -{397.} C5_RO2_O8 + HOCH2CO3 = C5eO7_C2c : 3e-13*1.0 ; -{398.} C5_RO2_O8 + C5CO2OHCO3 = C5eO7_C5a : 5.72e-11*1.0 ; -{399.} C5_RO2_O8 + C4CO2DBCO3 = C5eO7_C4a : 3.13e-11*1.0 ; -# ROOR formation: C5_RO2_O9 -{400.} C5_RO2_O9 + C5_RO2_O9 = C5O8_C5O8 : 1e-10*1.0 ; -{401.} C5_RO2_O9 + C5_RO2_O10 = C5O8_C5eO9 : 1e-10*1.0 ; -{402.} C5_RO2_O9 + BZBIPERO2 = C5O8_BZBI : 5.89e-11*1.0 ; -{403.} C5_RO2_O9 + BZEMUCCO3 = C5O8_BZMUa : 5.72e-11*1.0 ; -{404.} C5_RO2_O9 + BZEMUCO2 = C5O8_BZMUb : 7.27e-11*1.0 ; -{405.} C5_RO2_O9 + C5DIALO2 = C5O8_C5DI : 3.31e-11*1.0 ; -{406.} C5_RO2_O9 + NPHENO2 = C5O8_NPHa : 1e-10*1.0 ; -{407.} C5_RO2_O9 + PHENO2 = C5O8_PHEN : 7.27e-11*1.0 ; -{408.} C5_RO2_O9 + MALDIALCO3 = C5O8_MALa : 2.1e-11*1.0 ; -{409.} C5_RO2_O9 + EPXDLCO3 = C5O8_EPX : 3.48e-11*1.0 ; -{410.} C5_RO2_O9 + C3DIALO2 = C5O8_C3DI : 1.06e-11*1.0 ; -{411.} C5_RO2_O9 + MALDIALO2 = C5O8_MALb : 3.65e-11*1.0 ; -{412.} C5_RO2_O9 + C6H5O2 = C5O8_C6a : 1.58e-11*1.0 ; -{413.} C5_RO2_O9 + NBZFUO2 = C5O8_NBZa : 7.53e-11*1.0 ; -{414.} C5_RO2_O9 + BZFUO2 = C5O8_BZFU : 3.65e-11*1.0 ; -{415.} C5_RO2_O9 + HCOCOHCO3 = C5O8_C3a : 2.44e-11*1.0 ; -{416.} C5_RO2_O9 + CATEC1O2 = C5O8_CATE : 2.96e-11*1.0 ; -{417.} C5_RO2_O9 + HCOCO3 = C5O8_C2a : 3e-13*1.0 ; -{418.} C5_RO2_O9 + HCOCH2O2 = C5O8_C2b : 3e-13*1.0 ; -{419.} C5_RO2_O9 + NPHEN1O2 = C5O8_NPHb : 5.46e-11*1.0 ; -{420.} C5_RO2_O9 + NNCATECO2 = C5O8_NNC : 1e-10*1.0 ; -{421.} C5_RO2_O9 + NCATECO2 = C5O8_NCAT : 1e-10*1.0 ; -{422.} C5_RO2_O9 + NBZQO2 = C5O8_NBZb : 9.6e-11*1.0 ; -{423.} C5_RO2_O9 + PBZQO2 = C5O8_PBZ : 5.72e-11*1.0 ; -{424.} C5_RO2_O9 + MALANHYO2 = C5O8_MALc : 4.86e-11*1.0 ; -{425.} C5_RO2_O9 + NDNPHENO2 = C5O8_NDN : 1e-10*1.0 ; -{426.} C5_RO2_O9 + DNPHENO2 = C5O8_DNP : 1e-10*1.0 ; -{427.} C5_RO2_O9 + HOCH2CO3 = C5O8_C2c : 3e-13*1.0 ; -{428.} C5_RO2_O9 + C5CO2OHCO3 = C5O8_C5a : 7.1e-11*1.0 ; -{429.} C5_RO2_O9 + C4CO2DBCO3 = C5O8_C4a : 4.51e-11*1.0 ; -# ROOR formation: C5_RO2_O10 -{430.} C5_RO2_O10 + C5_RO2_O10 = C5eO9_C5eO9 : 1e-10*1.0 ; -{431.} C5_RO2_O10 + BZBIPERO2 = C5eO9_BZBI : 7.27e-11*1.0 ; -{432.} C5_RO2_O10 + BZEMUCCO3 = C5eO9_BZMUa : 7.1e-11*1.0 ; -{433.} C5_RO2_O10 + BZEMUCO2 = C5eO9_BZMUb : 8.65e-11*1.0 ; -{434.} C5_RO2_O10 + C5DIALO2 = C5eO9_C5DI : 4.69e-11*1.0 ; -{435.} C5_RO2_O10 + NPHENO2 = C5eO9_NPHa : 1e-10*1.0 ; -{436.} C5_RO2_O10 + PHENO2 = C5eO9_PHEN : 8.65e-11*1.0 ; -{437.} C5_RO2_O10 + MALDIALCO3 = C5eO9_MALa : 3.48e-11*1.0 ; -{438.} C5_RO2_O10 + EPXDLCO3 = C5eO9_EPX : 4.86e-11*1.0 ; -{439.} C5_RO2_O10 + C3DIALO2 = C5eO9_C3DI : 2.44e-11*1.0 ; -{440.} C5_RO2_O10 + MALDIALO2 = C5eO9_MALb : 5.03e-11*1.0 ; -{441.} C5_RO2_O10 + C6H5O2 = C5eO9_C6a : 2.96e-11*1.0 ; -{442.} C5_RO2_O10 + NBZFUO2 = C5eO9_NBZa : 8.91e-11*1.0 ; -{443.} C5_RO2_O10 + BZFUO2 = C5eO9_BZFU : 5.03e-11*1.0 ; -{444.} C5_RO2_O10 + HCOCOHCO3 = C5eO9_C3a : 3.82e-11*1.0 ; -{445.} C5_RO2_O10 + CATEC1O2 = C5eO9_CATE : 4.34e-11*1.0 ; -{446.} C5_RO2_O10 + HCOCO3 = C5eO9_C2a : 1.24e-11*1.0 ; -{447.} C5_RO2_O10 + HCOCH2O2 = C5eO9_C2b : 3e-13*1.0 ; -{448.} C5_RO2_O10 + NPHEN1O2 = C5eO9_NPHb : 6.84e-11*1.0 ; -{449.} C5_RO2_O10 + NNCATECO2 = C5eO9_NNC : 1e-10*1.0 ; -{450.} C5_RO2_O10 + NCATECO2 = C5eO9_NCAT : 1e-10*1.0 ; -{451.} C5_RO2_O10 + NBZQO2 = C5eO9_NBZb : 1e-10*1.0 ; -{452.} C5_RO2_O10 + PBZQO2 = C5eO9_PBZ : 7.1e-11*1.0 ; -{453.} C5_RO2_O10 + MALANHYO2 = C5eO9_MALc : 6.24e-11*1.0 ; -{454.} C5_RO2_O10 + NDNPHENO2 = C5eO9_NDN : 1e-10*1.0 ; -{455.} C5_RO2_O10 + DNPHENO2 = C5eO9_DNP : 1e-10*1.0 ; -{456.} C5_RO2_O10 + HOCH2CO3 = C5eO9_C2c : 1.41e-11*1.0 ; -{457.} C5_RO2_O10 + C5CO2OHCO3 = C5eO9_C5a : 8.48e-11*1.0 ; -{458.} C5_RO2_O10 + C4CO2DBCO3 = C5eO9_C4a : 5.89e-11*1.0 ; -# ROOR formation: BZBIPERO2 -{459.} BZBIPERO2 + BZBIPERO2 = BZBI_BZBI : 3e-13*0.7 ; -{460.} BZBIPERO2 + BZEMUCCO3 = BZBI_BZMUa : 3e-13*1.0 ; -{461.} BZBIPERO2 + BZEMUCO2 = BZBI_BZMUb : 3e-13*1.0 ; -{462.} BZBIPERO2 + C5DIALO2 = BZBI_C5DI : 3e-13*1.0 ; -{463.} BZBIPERO2 + NPHENO2 = BZBI_NPHa : 3.91e-11*1.0 ; -{464.} BZBIPERO2 + PHENO2 = BZBI_PHEN : 3e-13*1.0 ; -{465.} BZBIPERO2 + MALDIALCO3 = BZBI_MALa : 3e-13*1.0 ; -{466.} BZBIPERO2 + EPXDLCO3 = BZBI_EPX : 3e-13*1.0 ; -{467.} BZBIPERO2 + C3DIALO2 = BZBI_C3DI : 3e-13*1.0 ; -{468.} BZBIPERO2 + MALDIALO2 = BZBI_MALb : 3e-13*1.0 ; -{469.} BZBIPERO2 + C6H5O2 = BZBI_C6a : 3e-13*1.0 ; -{470.} BZBIPERO2 + NBZFUO2 = BZBI_NBZa : 2.89e-12*1.0 ; -{471.} BZBIPERO2 + BZFUO2 = BZBI_BZFU : 3e-13*1.0 ; -{472.} BZBIPERO2 + HCOCOHCO3 = BZBI_C3a : 3e-13*1.0 ; -{473.} BZBIPERO2 + CATEC1O2 = BZBI_CATE : 3e-13*1.0 ; -{474.} BZBIPERO2 + HCOCO3 = BZBI_C2a : 3e-13*1.0 ; -{475.} BZBIPERO2 + HCOCH2O2 = BZBI_C2b : 3e-13*1.0 ; -{476.} BZBIPERO2 + NPHEN1O2 = BZBI_NPHb : 3e-13*1.0 ; -{477.} BZBIPERO2 + NNCATECO2 = BZBI_NNC : 9.17e-11*1.0 ; -{478.} BZBIPERO2 + NCATECO2 = BZBI_NCAT : 5.29e-11*1.0 ; -{479.} BZBIPERO2 + NBZQO2 = BZBI_NBZb : 2.36e-11*1.0 ; -{480.} BZBIPERO2 + PBZQO2 = BZBI_PBZ : 3e-13*1.0 ; -{481.} BZBIPERO2 + MALANHYO2 = BZBI_MALc : 3e-13*1.0 ; -{482.} BZBIPERO2 + NDNPHENO2 = BZBI_NDN : 1e-10*1.0 ; -{483.} BZBIPERO2 + DNPHENO2 = BZBI_DNP : 7.79e-11*1.0 ; -{484.} BZBIPERO2 + HOCH2CO3 = BZBI_C2c : 3e-13*1.0 ; -{485.} BZBIPERO2 + C5CO2OHCO3 = BZBI_C5a : 3e-13*1.0 ; -{486.} BZBIPERO2 + C4CO2DBCO3 = BZBI_C4a : 3e-13*1.0 ; -# ROOR formation: BZEMUCCO3 -{487.} BZEMUCCO3 + BZEMUCCO3 = BZMUa_BZMUa : 3e-13*1.0 ; -{488.} BZEMUCCO3 + BZEMUCO2 = BZMUa_BZMUb : 3e-13*1.0 ; -{489.} BZEMUCCO3 + C5DIALO2 = BZMUa_C5DI : 3e-13*1.0 ; -{490.} BZEMUCCO3 + NPHENO2 = BZMUa_NPHa : 3.74e-11*1.0 ; -{491.} BZEMUCCO3 + PHENO2 = BZMUa_PHEN : 3e-13*1.0 ; -{492.} BZEMUCCO3 + MALDIALCO3 = BZMUa_MALa : 3e-13*1.0 ; -{493.} BZEMUCCO3 + EPXDLCO3 = BZMUa_EPX : 3e-13*1.0 ; -{494.} BZEMUCCO3 + C3DIALO2 = BZMUa_C3DI : 3e-13*1.0 ; -{495.} BZEMUCCO3 + MALDIALO2 = BZMUa_MALb : 3e-13*1.0 ; -{496.} BZEMUCCO3 + C6H5O2 = BZMUa_C6a : 3e-13*1.0 ; -{497.} BZEMUCCO3 + NBZFUO2 = BZMUa_NBZa : 1.16e-12*1.0 ; -{498.} BZEMUCCO3 + BZFUO2 = BZMUa_BZFU : 3e-13*1.0 ; -{499.} BZEMUCCO3 + HCOCOHCO3 = BZMUa_C3a : 3e-13*1.0 ; -{500.} BZEMUCCO3 + CATEC1O2 = BZMUa_CATE : 3e-13*1.0 ; -{501.} BZEMUCCO3 + HCOCO3 = BZMUa_C2a : 3e-13*1.0 ; -{502.} BZEMUCCO3 + HCOCH2O2 = BZMUa_C2b : 3e-13*1.0 ; -{503.} BZEMUCCO3 + NPHEN1O2 = BZMUa_NPHb : 3e-13*1.0 ; -{504.} BZEMUCCO3 + NNCATECO2 = BZMUa_NNC : 9e-11*1.0 ; -{505.} BZEMUCCO3 + NCATECO2 = BZMUa_NCAT : 5.12e-11*1.0 ; -{506.} BZEMUCCO3 + NBZQO2 = BZMUa_NBZb : 2.19e-11*1.0 ; -{507.} BZEMUCCO3 + PBZQO2 = BZMUa_PBZ : 3e-13*1.0 ; -{508.} BZEMUCCO3 + MALANHYO2 = BZMUa_MALc : 3e-13*1.0 ; -{509.} BZEMUCCO3 + NDNPHENO2 = BZMUa_NDN : 1e-10*1.0 ; -{510.} BZEMUCCO3 + DNPHENO2 = BZMUa_DNP : 7.62e-11*1.0 ; -{511.} BZEMUCCO3 + HOCH2CO3 = BZMUa_C2c : 3e-13*1.0 ; -{512.} BZEMUCCO3 + C5CO2OHCO3 = BZMUa_C5a : 3e-13*1.0 ; -{513.} BZEMUCCO3 + C4CO2DBCO3 = BZMUa_C4a : 3e-13*1.0 ; -# ROOR formation: BZEMUCO2 -{514.} BZEMUCO2 + BZEMUCO2 = BZMUb_BZMUb : 1.41e-11*1.0 ; -{515.} BZEMUCO2 + C5DIALO2 = BZMUb_C5DI : 3e-13*1.0 ; -{516.} BZEMUCO2 + NPHENO2 = BZMUb_NPHa : 5.29e-11*1.0 ; -{517.} BZEMUCO2 + PHENO2 = BZMUb_PHEN : 1.41e-11*1.0 ; -{518.} BZEMUCO2 + MALDIALCO3 = BZMUb_MALa : 3e-13*1.0 ; -{519.} BZEMUCO2 + EPXDLCO3 = BZMUb_EPX : 3e-13*1.0 ; -{520.} BZEMUCO2 + C3DIALO2 = BZMUb_C3DI : 3e-13*1.0 ; -{521.} BZEMUCO2 + MALDIALO2 = BZMUb_MALb : 3e-13*1.0 ; -{522.} BZEMUCO2 + C6H5O2 = BZMUb_C6a : 3e-13*1.0 ; -{523.} BZEMUCO2 + NBZFUO2 = BZMUb_NBZa : 1.67e-11*1.0 ; -{524.} BZEMUCO2 + BZFUO2 = BZMUb_BZFU : 3e-13*1.0 ; -{525.} BZEMUCO2 + HCOCOHCO3 = BZMUb_C3a : 3e-13*1.0 ; -{526.} BZEMUCO2 + CATEC1O2 = BZMUb_CATE : 3e-13*1.0 ; -{527.} BZEMUCO2 + HCOCO3 = BZMUb_C2a : 3e-13*1.0 ; -{528.} BZEMUCO2 + HCOCH2O2 = BZMUb_C2b : 3e-13*1.0 ; -{529.} BZEMUCO2 + NPHEN1O2 = BZMUb_NPHb : 3e-13*1.0 ; -{530.} BZEMUCO2 + NNCATECO2 = BZMUb_NNC : 1e-10*1.0 ; -{531.} BZEMUCO2 + NCATECO2 = BZMUb_NCAT : 6.67e-11*1.0 ; -{532.} BZEMUCO2 + NBZQO2 = BZMUb_NBZb : 3.74e-11*1.0 ; -{533.} BZEMUCO2 + PBZQO2 = BZMUb_PBZ : 3e-13*1.0 ; -{534.} BZEMUCO2 + MALANHYO2 = BZMUb_MALc : 3e-13*1.0 ; -{535.} BZEMUCO2 + NDNPHENO2 = BZMUb_NDN : 1e-10*1.0 ; -{536.} BZEMUCO2 + DNPHENO2 = BZMUb_DNP : 9.17e-11*1.0 ; -{537.} BZEMUCO2 + HOCH2CO3 = BZMUb_C2c : 3e-13*1.0 ; -{538.} BZEMUCO2 + C5CO2OHCO3 = BZMUb_C5a : 1.24e-11*1.0 ; -{539.} BZEMUCO2 + C4CO2DBCO3 = BZMUb_C4a : 3e-13*1.0 ; -# ROOR formation: C5DIALO2 -{540.} C5DIALO2 + C5DIALO2 = C5DI_C5DI : 3e-13*1.0 ; -{541.} C5DIALO2 + NPHENO2 = C5DI_NPHa : 1.32e-11*1.0 ; -{542.} C5DIALO2 + PHENO2 = C5DI_PHEN : 3e-13*1.0 ; -{543.} C5DIALO2 + MALDIALCO3 = C5DI_MALa : 3e-13*1.0 ; -{544.} C5DIALO2 + EPXDLCO3 = C5DI_EPX : 3e-13*1.0 ; -{545.} C5DIALO2 + C3DIALO2 = C5DI_C3DI : 3e-13*1.0 ; -{546.} C5DIALO2 + MALDIALO2 = C5DI_MALb : 3e-13*1.0 ; -{547.} C5DIALO2 + C6H5O2 = C5DI_C6a : 3e-13*1.0 ; -{548.} C5DIALO2 + NBZFUO2 = C5DI_NBZa : 3e-13*1.0 ; -{549.} C5DIALO2 + BZFUO2 = C5DI_BZFU : 3e-13*1.0 ; -{550.} C5DIALO2 + HCOCOHCO3 = C5DI_C3a : 3e-13*1.0 ; -{551.} C5DIALO2 + CATEC1O2 = C5DI_CATE : 3e-13*1.0 ; -{552.} C5DIALO2 + HCOCO3 = C5DI_C2a : 3e-13*1.0 ; -{553.} C5DIALO2 + HCOCH2O2 = C5DI_C2b : 3e-13*1.0 ; -{554.} C5DIALO2 + NPHEN1O2 = C5DI_NPHb : 3e-13*1.0 ; -{555.} C5DIALO2 + NNCATECO2 = C5DI_NNC : 6.58e-11*1.0 ; -{556.} C5DIALO2 + NCATECO2 = C5DI_NCAT : 2.7e-11*1.0 ; -{557.} C5DIALO2 + NBZQO2 = C5DI_NBZb : 3e-13*1.0 ; -{558.} C5DIALO2 + PBZQO2 = C5DI_PBZ : 3e-13*1.0 ; -{559.} C5DIALO2 + MALANHYO2 = C5DI_MALc : 3e-13*1.0 ; -{560.} C5DIALO2 + NDNPHENO2 = C5DI_NDN : 9.08e-11*1.0 ; -{561.} C5DIALO2 + DNPHENO2 = C5DI_DNP : 5.2e-11*1.0 ; -{562.} C5DIALO2 + HOCH2CO3 = C5DI_C2c : 3e-13*1.0 ; -{563.} C5DIALO2 + C5CO2OHCO3 = C5DI_C5a : 3e-13*1.0 ; -{564.} C5DIALO2 + C4CO2DBCO3 = C5DI_C4a : 3e-13*1.0 ; -# ROOR formation: NPHENO2 -{565.} NPHENO2 + NPHENO2 = NPHa_NPHa : 9.17e-11*1.0 ; -{566.} NPHENO2 + PHENO2 = NPHa_PHEN : 5.29e-11*1.0 ; -{567.} NPHENO2 + MALDIALCO3 = NPHa_MALa : 1.16e-12*1.0 ; -{568.} NPHENO2 + EPXDLCO3 = NPHa_EPX : 1.5e-11*1.0 ; -{569.} NPHENO2 + C3DIALO2 = NPHa_C3DI : 3e-13*1.0 ; -{570.} NPHENO2 + MALDIALO2 = NPHa_MALb : 1.67e-11*1.0 ; -{571.} NPHENO2 + C6H5O2 = NPHa_C6a : 3e-13*1.0 ; -{572.} NPHENO2 + NBZFUO2 = NPHa_NBZa : 5.55e-11*1.0 ; -{573.} NPHENO2 + BZFUO2 = NPHa_BZFU : 1.67e-11*1.0 ; -{574.} NPHENO2 + HCOCOHCO3 = NPHa_C3a : 4.61e-12*1.0 ; -{575.} NPHENO2 + CATEC1O2 = NPHa_CATE : 9.78e-12*1.0 ; -{576.} NPHENO2 + HCOCO3 = NPHa_C2a : 3e-13*1.0 ; -{577.} NPHENO2 + HCOCH2O2 = NPHa_C2b : 3e-13*1.0 ; -{578.} NPHENO2 + NPHEN1O2 = NPHa_NPHb : 3.48e-11*1.0 ; -{579.} NPHENO2 + NNCATECO2 = NPHa_NNC : 1e-10*1.0 ; -{580.} NPHENO2 + NCATECO2 = NPHa_NCAT : 1e-10*1.0 ; -{581.} NPHENO2 + NBZQO2 = NPHa_NBZb : 7.62e-11*1.0 ; -{582.} NPHENO2 + PBZQO2 = NPHa_PBZ : 3.74e-11*1.0 ; -{583.} NPHENO2 + MALANHYO2 = NPHa_MALc : 2.87e-11*1.0 ; -{584.} NPHENO2 + NDNPHENO2 = NPHa_NDN : 1e-10*1.0 ; -{585.} NPHENO2 + DNPHENO2 = NPHa_DNP : 1e-10*1.0 ; -{586.} NPHENO2 + HOCH2CO3 = NPHa_C2c : 3e-13*1.0 ; -{587.} NPHENO2 + C5CO2OHCO3 = NPHa_C5a : 5.12e-11*1.0 ; -{588.} NPHENO2 + C4CO2DBCO3 = NPHa_C4a : 2.53e-11*1.0 ; -# ROOR formation: PHENO2 -{589.} PHENO2 + PHENO2 = PHEN_PHEN : 1.41e-11*1.0 ; -{590.} PHENO2 + MALDIALCO3 = PHEN_MALa : 3e-13*1.0 ; -{591.} PHENO2 + EPXDLCO3 = PHEN_EPX : 3e-13*1.0 ; -{592.} PHENO2 + C3DIALO2 = PHEN_C3DI : 3e-13*1.0 ; -{593.} PHENO2 + MALDIALO2 = PHEN_MALb : 3e-13*1.0 ; -{594.} PHENO2 + C6H5O2 = PHEN_C6a : 3e-13*1.0 ; -{595.} PHENO2 + NBZFUO2 = PHEN_NBZa : 1.67e-11*1.0 ; -{596.} PHENO2 + BZFUO2 = PHEN_BZFU : 3e-13*1.0 ; -{597.} PHENO2 + HCOCOHCO3 = PHEN_C3a : 3e-13*1.0 ; -{598.} PHENO2 + CATEC1O2 = PHEN_CATE : 3e-13*1.0 ; -{599.} PHENO2 + HCOCO3 = PHEN_C2a : 3e-13*1.0 ; -{600.} PHENO2 + HCOCH2O2 = PHEN_C2b : 3e-13*1.0 ; -{601.} PHENO2 + NPHEN1O2 = PHEN_NPHb : 3e-13*1.0 ; -{602.} PHENO2 + NNCATECO2 = PHEN_NNC : 1e-10*1.0 ; -{603.} PHENO2 + NCATECO2 = PHEN_NCAT : 6.67e-11*1.0 ; -{604.} PHENO2 + NBZQO2 = PHEN_NBZb : 3.74e-11*1.0 ; -{605.} PHENO2 + PBZQO2 = PHEN_PBZ : 3e-13*1.0 ; -{606.} PHENO2 + MALANHYO2 = PHEN_MALc : 3e-13*1.0 ; -{607.} PHENO2 + NDNPHENO2 = PHEN_NDN : 1e-10*1.0 ; -{608.} PHENO2 + DNPHENO2 = PHEN_DNP : 9.17e-11*1.0 ; -{609.} PHENO2 + HOCH2CO3 = PHEN_C2c : 3e-13*1.0 ; -{610.} PHENO2 + C5CO2OHCO3 = PHEN_C5a : 1.24e-11*1.0 ; -{611.} PHENO2 + C4CO2DBCO3 = PHEN_C4a : 3e-13*1.0 ; -# ROOR formation: MALDIALCO3 -{612.} MALDIALCO3 + MALDIALCO3 = MALa_MALa : 3e-13*1.0 ; -{613.} MALDIALCO3 + EPXDLCO3 = MALa_EPX : 3e-13*1.0 ; -{614.} MALDIALCO3 + C3DIALO2 = MALa_C3DI : 3e-13*1.0 ; -{615.} MALDIALCO3 + MALDIALO2 = MALa_MALb : 3e-13*1.0 ; -{616.} MALDIALCO3 + C6H5O2 = MALa_C6a : 3e-13*1.0 ; -{617.} MALDIALCO3 + NBZFUO2 = MALa_NBZa : 3e-13*1.0 ; -{618.} MALDIALCO3 + BZFUO2 = MALa_BZFU : 3e-13*1.0 ; -{619.} MALDIALCO3 + HCOCOHCO3 = MALa_C3a : 3e-13*1.0 ; -{620.} MALDIALCO3 + CATEC1O2 = MALa_CATE : 3e-13*1.0 ; -{621.} MALDIALCO3 + HCOCO3 = MALa_C2a : 3e-13*1.0 ; -{622.} MALDIALCO3 + HCOCH2O2 = MALa_C2b : 3e-13*1.0 ; -{623.} MALDIALCO3 + NPHEN1O2 = MALa_NPHb : 3e-13*1.0 ; -{624.} MALDIALCO3 + NNCATECO2 = MALa_NNC : 5.37e-11*1.0 ; -{625.} MALDIALCO3 + NCATECO2 = MALa_NCAT : 1.5e-11*1.0 ; -{626.} MALDIALCO3 + NBZQO2 = MALa_NBZb : 3e-13*1.0 ; -{627.} MALDIALCO3 + PBZQO2 = MALa_PBZ : 3e-13*1.0 ; -{628.} MALDIALCO3 + MALANHYO2 = MALa_MALc : 3e-13*1.0 ; -{629.} MALDIALCO3 + NDNPHENO2 = MALa_NDN : 7.87e-11*1.0 ; -{630.} MALDIALCO3 + DNPHENO2 = MALa_DNP : 4e-11*1.0 ; -{631.} MALDIALCO3 + HOCH2CO3 = MALa_C2c : 3e-13*1.0 ; -{632.} MALDIALCO3 + C5CO2OHCO3 = MALa_C5a : 3e-13*1.0 ; -{633.} MALDIALCO3 + C4CO2DBCO3 = MALa_C4a : 3e-13*1.0 ; -# ROOR formation: EPXDLCO3 -{634.} EPXDLCO3 + EPXDLCO3 = EPX_EPX : 3e-13*1.0 ; -{635.} EPXDLCO3 + C3DIALO2 = EPX_C3DI : 3e-13*1.0 ; -{636.} EPXDLCO3 + MALDIALO2 = EPX_MALb : 3e-13*1.0 ; -{637.} EPXDLCO3 + C6H5O2 = EPX_C6a : 3e-13*1.0 ; -{638.} EPXDLCO3 + NBZFUO2 = EPX_NBZa : 3e-13*1.0 ; -{639.} EPXDLCO3 + BZFUO2 = EPX_BZFU : 3e-13*1.0 ; -{640.} EPXDLCO3 + HCOCOHCO3 = EPX_C3a : 3e-13*1.0 ; -{641.} EPXDLCO3 + CATEC1O2 = EPX_CATE : 3e-13*1.0 ; -{642.} EPXDLCO3 + HCOCO3 = EPX_C2a : 3e-13*1.0 ; -{643.} EPXDLCO3 + HCOCH2O2 = EPX_C2b : 3e-13*1.0 ; -{644.} EPXDLCO3 + NPHEN1O2 = EPX_NPHb : 3e-13*1.0 ; -{645.} EPXDLCO3 + NNCATECO2 = EPX_NNC : 6.75e-11*1.0 ; -{646.} EPXDLCO3 + NCATECO2 = EPX_NCAT : 2.87e-11*1.0 ; -{647.} EPXDLCO3 + NBZQO2 = EPX_NBZb : 3e-13*1.0 ; -{648.} EPXDLCO3 + PBZQO2 = EPX_PBZ : 3e-13*1.0 ; -{649.} EPXDLCO3 + MALANHYO2 = EPX_MALc : 3e-13*1.0 ; -{650.} EPXDLCO3 + NDNPHENO2 = EPX_NDN : 9.25e-11*1.0 ; -{651.} EPXDLCO3 + DNPHENO2 = EPX_DNP : 5.37e-11*1.0 ; -{652.} EPXDLCO3 + HOCH2CO3 = EPX_C2c : 3e-13*1.0 ; -{653.} EPXDLCO3 + C5CO2OHCO3 = EPX_C5a : 3e-13*1.0 ; -{654.} EPXDLCO3 + C4CO2DBCO3 = EPX_C4a : 3e-13*1.0 ; -# ROOR formation: C3DIALO2 -{655.} C3DIALO2 + C3DIALO2 = C3DI_C3DI : 3e-13*1.0 ; -{656.} C3DIALO2 + MALDIALO2 = C3DI_MALb : 3e-13*1.0 ; -{657.} C3DIALO2 + C6H5O2 = C3DI_C6a : 3e-13*1.0 ; -{658.} C3DIALO2 + NBZFUO2 = C3DI_NBZa : 3e-13*1.0 ; -{659.} C3DIALO2 + BZFUO2 = C3DI_BZFU : 3e-13*1.0 ; -{660.} C3DIALO2 + HCOCOHCO3 = C3DI_C3a : 3e-13*1.0 ; -{661.} C3DIALO2 + CATEC1O2 = C3DI_CATE : 3e-13*1.0 ; -{662.} C3DIALO2 + HCOCO3 = C3DI_C2a : 3e-13*1.0 ; -{663.} C3DIALO2 + HCOCH2O2 = C3DI_C2b : 3e-13*1.0 ; -{664.} C3DIALO2 + NPHEN1O2 = C3DI_NPHb : 3e-13*1.0 ; -{665.} C3DIALO2 + NNCATECO2 = C3DI_NNC : 4.34e-11*1.0 ; -{666.} C3DIALO2 + NCATECO2 = C3DI_NCAT : 4.61e-12*1.0 ; -{667.} C3DIALO2 + NBZQO2 = C3DI_NBZb : 3e-13*1.0 ; -{668.} C3DIALO2 + PBZQO2 = C3DI_PBZ : 3e-13*1.0 ; -{669.} C3DIALO2 + MALANHYO2 = C3DI_MALc : 3e-13*1.0 ; -{670.} C3DIALO2 + NDNPHENO2 = C3DI_NDN : 6.84e-11*1.0 ; -{671.} C3DIALO2 + DNPHENO2 = C3DI_DNP : 2.96e-11*1.0 ; -{672.} C3DIALO2 + HOCH2CO3 = C3DI_C2c : 3e-13*1.0 ; -{673.} C3DIALO2 + C5CO2OHCO3 = C3DI_C5a : 3e-13*1.0 ; -{674.} C3DIALO2 + C4CO2DBCO3 = C3DI_C4a : 3e-13*1.0 ; -# ROOR formation: MALDIALO2 -{675.} MALDIALO2 + MALDIALO2 = MALb_MALb : 3e-13*1.0 ; -{676.} MALDIALO2 + C6H5O2 = MALb_C6a : 3e-13*1.0 ; -{677.} MALDIALO2 + NBZFUO2 = MALb_NBZa : 3e-13*1.0 ; -{678.} MALDIALO2 + BZFUO2 = MALb_BZFU : 3e-13*1.0 ; -{679.} MALDIALO2 + HCOCOHCO3 = MALb_C3a : 3e-13*1.0 ; -{680.} MALDIALO2 + CATEC1O2 = MALb_CATE : 3e-13*1.0 ; -{681.} MALDIALO2 + HCOCO3 = MALb_C2a : 3e-13*1.0 ; -{682.} MALDIALO2 + HCOCH2O2 = MALb_C2b : 3e-13*1.0 ; -{683.} MALDIALO2 + NPHEN1O2 = MALb_NPHb : 3e-13*1.0 ; -{684.} MALDIALO2 + NNCATECO2 = MALb_NNC : 6.93e-11*1.0 ; -{685.} MALDIALO2 + NCATECO2 = MALb_NCAT : 3.05e-11*1.0 ; -{686.} MALDIALO2 + NBZQO2 = MALb_NBZb : 1.16e-12*1.0 ; -{687.} MALDIALO2 + PBZQO2 = MALb_PBZ : 3e-13*1.0 ; -{688.} MALDIALO2 + MALANHYO2 = MALb_MALc : 3e-13*1.0 ; -{689.} MALDIALO2 + NDNPHENO2 = MALb_NDN : 9.43e-11*1.0 ; -{690.} MALDIALO2 + DNPHENO2 = MALb_DNP : 5.55e-11*1.0 ; -{691.} MALDIALO2 + HOCH2CO3 = MALb_C2c : 3e-13*1.0 ; -{692.} MALDIALO2 + C5CO2OHCO3 = MALb_C5a : 3e-13*1.0 ; -{693.} MALDIALO2 + C4CO2DBCO3 = MALb_C4a : 3e-13*1.0 ; -# ROOR formation: C6H5O2 -{694.} C6H5O2 + C6H5O2 = C6a_C6a : 3e-13*1.0 ; -{695.} C6H5O2 + NBZFUO2 = C6a_NBZa : 3e-13*1.0 ; -{696.} C6H5O2 + BZFUO2 = C6a_BZFU : 3e-13*1.0 ; -{697.} C6H5O2 + HCOCOHCO3 = C6a_C3a : 3e-13*1.0 ; -{698.} C6H5O2 + CATEC1O2 = C6a_CATE : 3e-13*1.0 ; -{699.} C6H5O2 + HCOCO3 = C6a_C2a : 3e-13*1.0 ; -{700.} C6H5O2 + HCOCH2O2 = C6a_C2b : 3e-13*1.0 ; -{701.} C6H5O2 + NPHEN1O2 = C6a_NPHb : 3e-13*1.0 ; -{702.} C6H5O2 + NNCATECO2 = C6a_NNC : 4.86e-11*1.0 ; -{703.} C6H5O2 + NCATECO2 = C6a_NCAT : 9.78e-12*1.0 ; -{704.} C6H5O2 + NBZQO2 = C6a_NBZb : 3e-13*1.0 ; -{705.} C6H5O2 + PBZQO2 = C6a_PBZ : 3e-13*1.0 ; -{706.} C6H5O2 + MALANHYO2 = C6a_MALc : 3e-13*1.0 ; -{707.} C6H5O2 + NDNPHENO2 = C6a_NDN : 7.36e-11*1.0 ; -{708.} C6H5O2 + DNPHENO2 = C6a_DNP : 3.48e-11*1.0 ; -{709.} C6H5O2 + HOCH2CO3 = C6a_C2c : 3e-13*1.0 ; -{710.} C6H5O2 + C5CO2OHCO3 = C6a_C5a : 3e-13*1.0 ; -{711.} C6H5O2 + C4CO2DBCO3 = C6a_C4a : 3e-13*1.0 ; -# ROOR formation: NBZFUO2 -{712.} NBZFUO2 + NBZFUO2 = NBZa_NBZa : 1.93e-11*1.0 ; -{713.} NBZFUO2 + BZFUO2 = NBZa_BZFU : 3e-13*1.0 ; -{714.} NBZFUO2 + HCOCOHCO3 = NBZa_C3a : 3e-13*1.0 ; -{715.} NBZFUO2 + CATEC1O2 = NBZa_CATE : 3e-13*1.0 ; -{716.} NBZFUO2 + HCOCO3 = NBZa_C2a : 3e-13*1.0 ; -{717.} NBZFUO2 + HCOCH2O2 = NBZa_C2b : 3e-13*1.0 ; -{718.} NBZFUO2 + NPHEN1O2 = NBZa_NPHb : 3e-13*1.0 ; -{719.} NBZFUO2 + NNCATECO2 = NBZa_NNC : 1e-10*1.0 ; -{720.} NBZFUO2 + NCATECO2 = NBZa_NCAT : 6.93e-11*1.0 ; -{721.} NBZFUO2 + NBZQO2 = NBZa_NBZb : 4e-11*1.0 ; -{722.} NBZFUO2 + PBZQO2 = NBZa_PBZ : 1.16e-12*1.0 ; -{723.} NBZFUO2 + MALANHYO2 = NBZa_MALc : 3e-13*1.0 ; -{724.} NBZFUO2 + NDNPHENO2 = NBZa_NDN : 1e-10*1.0 ; -{725.} NBZFUO2 + DNPHENO2 = NBZa_DNP : 9.43e-11*1.0 ; -{726.} NBZFUO2 + HOCH2CO3 = NBZa_C2c : 3e-13*1.0 ; -{727.} NBZFUO2 + C5CO2OHCO3 = NBZa_C5a : 1.5e-11*1.0 ; -{728.} NBZFUO2 + C4CO2DBCO3 = NBZa_C4a : 3e-13*1.0 ; -# ROOR formation: BZFUO2 -{729.} BZFUO2 + BZFUO2 = BZFU_BZFU : 3e-13*1.0 ; -{730.} BZFUO2 + HCOCOHCO3 = BZFU_C3a : 3e-13*1.0 ; -{731.} BZFUO2 + CATEC1O2 = BZFU_CATE : 3e-13*1.0 ; -{732.} BZFUO2 + HCOCO3 = BZFU_C2a : 3e-13*1.0 ; -{733.} BZFUO2 + HCOCH2O2 = BZFU_C2b : 3e-13*1.0 ; -{734.} BZFUO2 + NPHEN1O2 = BZFU_NPHb : 3e-13*1.0 ; -{735.} BZFUO2 + NNCATECO2 = BZFU_NNC : 6.93e-11*1.0 ; -{736.} BZFUO2 + NCATECO2 = BZFU_NCAT : 3.05e-11*1.0 ; -{737.} BZFUO2 + NBZQO2 = BZFU_NBZb : 1.16e-12*1.0 ; -{738.} BZFUO2 + PBZQO2 = BZFU_PBZ : 3e-13*1.0 ; -{739.} BZFUO2 + MALANHYO2 = BZFU_MALc : 3e-13*1.0 ; -{740.} BZFUO2 + NDNPHENO2 = BZFU_NDN : 9.43e-11*1.0 ; -{741.} BZFUO2 + DNPHENO2 = BZFU_DNP : 5.55e-11*1.0 ; -{742.} BZFUO2 + HOCH2CO3 = BZFU_C2c : 3e-13*1.0 ; -{743.} BZFUO2 + C5CO2OHCO3 = BZFU_C5a : 3e-13*1.0 ; -{744.} BZFUO2 + C4CO2DBCO3 = BZFU_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCOHCO3 -{745.} HCOCOHCO3 + HCOCOHCO3 = C3a_C3a : 3e-13*1.0 ; -{746.} HCOCOHCO3 + CATEC1O2 = C3a_CATE : 3e-13*1.0 ; -{747.} HCOCOHCO3 + HCOCO3 = C3a_C2a : 3e-13*1.0 ; -{748.} HCOCOHCO3 + HCOCH2O2 = C3a_C2b : 3e-13*1.0 ; -{749.} HCOCOHCO3 + NPHEN1O2 = C3a_NPHb : 3e-13*1.0 ; -{750.} HCOCOHCO3 + NNCATECO2 = C3a_NNC : 5.72e-11*1.0 ; -{751.} HCOCOHCO3 + NCATECO2 = C3a_NCAT : 1.84e-11*1.0 ; -{752.} HCOCOHCO3 + NBZQO2 = C3a_NBZb : 3e-13*1.0 ; -{753.} HCOCOHCO3 + PBZQO2 = C3a_PBZ : 3e-13*1.0 ; -{754.} HCOCOHCO3 + MALANHYO2 = C3a_MALc : 3e-13*1.0 ; -{755.} HCOCOHCO3 + NDNPHENO2 = C3a_NDN : 8.22e-11*1.0 ; -{756.} HCOCOHCO3 + DNPHENO2 = C3a_DNP : 4.34e-11*1.0 ; -{757.} HCOCOHCO3 + HOCH2CO3 = C3a_C2c : 3e-13*1.0 ; -{758.} HCOCOHCO3 + C5CO2OHCO3 = C3a_C5a : 3e-13*1.0 ; -{759.} HCOCOHCO3 + C4CO2DBCO3 = C3a_C4a : 3e-13*1.0 ; -# ROOR formation: CATEC1O2 -{760.} CATEC1O2 + CATEC1O2 = CATE_CATE : 3e-13*1.0 ; -{761.} CATEC1O2 + HCOCO3 = CATE_C2a : 3e-13*1.0 ; -{762.} CATEC1O2 + HCOCH2O2 = CATE_C2b : 3e-13*1.0 ; -{763.} CATEC1O2 + NPHEN1O2 = CATE_NPHb : 3e-13*1.0 ; -{764.} CATEC1O2 + NNCATECO2 = CATE_NNC : 6.24e-11*1.0 ; -{765.} CATEC1O2 + NCATECO2 = CATE_NCAT : 2.36e-11*1.0 ; -{766.} CATEC1O2 + NBZQO2 = CATE_NBZb : 3e-13*1.0 ; -{767.} CATEC1O2 + PBZQO2 = CATE_PBZ : 3e-13*1.0 ; -{768.} CATEC1O2 + MALANHYO2 = CATE_MALc : 3e-13*1.0 ; -{769.} CATEC1O2 + NDNPHENO2 = CATE_NDN : 8.74e-11*1.0 ; -{770.} CATEC1O2 + DNPHENO2 = CATE_DNP : 4.86e-11*1.0 ; -{771.} CATEC1O2 + HOCH2CO3 = CATE_C2c : 3e-13*1.0 ; -{772.} CATEC1O2 + C5CO2OHCO3 = CATE_C5a : 3e-13*1.0 ; -{773.} CATEC1O2 + C4CO2DBCO3 = CATE_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCO3 -{774.} HCOCO3 + HCOCO3 = C2a_C2a : 3e-13*1.0 ; -{775.} HCOCO3 + HCOCH2O2 = C2a_C2b : 3e-13*1.0 ; -{776.} HCOCO3 + NPHEN1O2 = C2a_NPHb : 3e-13*1.0 ; -{777.} HCOCO3 + NNCATECO2 = C2a_NNC : 3.13e-11*1.0 ; -{778.} HCOCO3 + NCATECO2 = C2a_NCAT : 3e-13*1.0 ; -{779.} HCOCO3 + NBZQO2 = C2a_NBZb : 3e-13*1.0 ; -{780.} HCOCO3 + PBZQO2 = C2a_PBZ : 3e-13*1.0 ; -{781.} HCOCO3 + MALANHYO2 = C2a_MALc : 3e-13*1.0 ; -{782.} HCOCO3 + NDNPHENO2 = C2a_NDN : 5.63e-11*1.0 ; -{783.} HCOCO3 + DNPHENO2 = C2a_DNP : 1.75e-11*1.0 ; -{784.} HCOCO3 + HOCH2CO3 = C2a_C2c : 3e-13*1.0 ; -{785.} HCOCO3 + C5CO2OHCO3 = C2a_C5a : 3e-13*1.0 ; -{786.} HCOCO3 + C4CO2DBCO3 = C2a_C4a : 3e-13*1.0 ; -# ROOR formation: HCOCH2O2 -{787.} HCOCH2O2 + HCOCH2O2 = C2b_C2b : 3e-13*1.0 ; -{788.} HCOCH2O2 + NPHEN1O2 = C2b_NPHb : 3e-13*1.0 ; -{789.} HCOCH2O2 + NNCATECO2 = C2b_NNC : 1.93e-11*1.0 ; -{790.} HCOCH2O2 + NCATECO2 = C2b_NCAT : 3e-13*1.0 ; -{791.} HCOCH2O2 + NBZQO2 = C2b_NBZb : 3e-13*1.0 ; -{792.} HCOCH2O2 + PBZQO2 = C2b_PBZ : 3e-13*1.0 ; -{793.} HCOCH2O2 + MALANHYO2 = C2b_MALc : 3e-13*1.0 ; -{794.} HCOCH2O2 + NDNPHENO2 = C2b_NDN : 4.43e-11*1.0 ; -{795.} HCOCH2O2 + DNPHENO2 = C2b_DNP : 5.47e-12*1.0 ; -{796.} HCOCH2O2 + HOCH2CO3 = C2b_C2c : 3e-13*1.0 ; -{797.} HCOCH2O2 + C5CO2OHCO3 = C2b_C5a : 3e-13*1.0 ; -{798.} HCOCH2O2 + C4CO2DBCO3 = C2b_C4a : 3e-13*1.0 ; -# ROOR formation: NPHEN1O2 -{799.} NPHEN1O2 + NPHEN1O2 = NPHb_NPHb : 3e-13*1.0 ; -{800.} NPHEN1O2 + NNCATECO2 = NPHb_NNC : 8.74e-11*1.0 ; -{801.} NPHEN1O2 + NCATECO2 = NPHb_NCAT : 4.86e-11*1.0 ; -{802.} NPHEN1O2 + NBZQO2 = NPHb_NBZb : 1.93e-11*1.0 ; -{803.} NPHEN1O2 + PBZQO2 = NPHb_PBZ : 3e-13*1.0 ; -{804.} NPHEN1O2 + MALANHYO2 = NPHb_MALc : 3e-13*1.0 ; -{805.} NPHEN1O2 + NDNPHENO2 = NPHb_NDN : 1e-10*1.0 ; -{806.} NPHEN1O2 + DNPHENO2 = NPHb_DNP : 7.36e-11*1.0 ; -{807.} NPHEN1O2 + HOCH2CO3 = NPHb_C2c : 3e-13*1.0 ; -{808.} NPHEN1O2 + C5CO2OHCO3 = NPHb_C5a : 3e-13*1.0 ; -{809.} NPHEN1O2 + C4CO2DBCO3 = NPHb_C4a : 3e-13*1.0 ; -# ROOR formation: NNCATECO2 -{810.} NNCATECO2 + NNCATECO2 = NNC_NNC : 1e-10*1.0 ; -{811.} NNCATECO2 + NCATECO2 = NNC_NCAT : 1e-10*1.0 ; -{812.} NNCATECO2 + NBZQO2 = NNC_NBZb : 1e-10*1.0 ; -{813.} NNCATECO2 + PBZQO2 = NNC_PBZ : 9e-11*1.0 ; -{814.} NNCATECO2 + MALANHYO2 = NNC_MALc : 8.13e-11*1.0 ; -{815.} NNCATECO2 + NDNPHENO2 = NNC_NDN : 1e-10*1.0 ; -{816.} NNCATECO2 + DNPHENO2 = NNC_DNP : 1e-10*1.0 ; -{817.} NNCATECO2 + HOCH2CO3 = NNC_C2c : 3.31e-11*1.0 ; -{818.} NNCATECO2 + C5CO2OHCO3 = NNC_C5a : 1e-10*1.0 ; -{819.} NNCATECO2 + C4CO2DBCO3 = NNC_C4a : 7.79e-11*1.0 ; -# ROOR formation: NCATECO2 -{820.} NCATECO2 + NCATECO2 = NCAT_NCAT : 1e-10*1.0 ; -{821.} NCATECO2 + NBZQO2 = NCAT_NBZb : 9e-11*1.0 ; -{822.} NCATECO2 + PBZQO2 = NCAT_PBZ : 5.12e-11*1.0 ; -{823.} NCATECO2 + MALANHYO2 = NCAT_MALc : 4.25e-11*1.0 ; -{824.} NCATECO2 + NDNPHENO2 = NCAT_NDN : 1e-10*1.0 ; -{825.} NCATECO2 + DNPHENO2 = NCAT_DNP : 1e-10*1.0 ; -{826.} NCATECO2 + HOCH2CO3 = NCAT_C2c : 3e-13*1.0 ; -{827.} NCATECO2 + C5CO2OHCO3 = NCAT_C5a : 6.5e-11*1.0 ; -{828.} NCATECO2 + C4CO2DBCO3 = NCAT_C4a : 3.91e-11*1.0 ; -# ROOR formation: NBZQO2 -{829.} NBZQO2 + NBZQO2 = NBZb_NBZb : 6.06e-11*1.0 ; -{830.} NBZQO2 + PBZQO2 = NBZb_PBZ : 2.19e-11*1.0 ; -{831.} NBZQO2 + MALANHYO2 = NBZb_MALc : 1.32e-11*1.0 ; -{832.} NBZQO2 + NDNPHENO2 = NBZb_NDN : 1e-10*1.0 ; -{833.} NBZQO2 + DNPHENO2 = NBZb_DNP : 1e-10*1.0 ; -{834.} NBZQO2 + HOCH2CO3 = NBZb_C2c : 3e-13*1.0 ; -{835.} NBZQO2 + C5CO2OHCO3 = NBZb_C5a : 3.56e-11*1.0 ; -{836.} NBZQO2 + C4CO2DBCO3 = NBZb_C4a : 9.78e-12*1.0 ; -# ROOR formation: PBZQO2 -{837.} PBZQO2 + PBZQO2 = PBZ_PBZ : 3e-13*1.0 ; -{838.} PBZQO2 + MALANHYO2 = PBZ_MALc : 3e-13*1.0 ; -{839.} PBZQO2 + NDNPHENO2 = PBZ_NDN : 1e-10*1.0 ; -{840.} PBZQO2 + DNPHENO2 = PBZ_DNP : 7.62e-11*1.0 ; -{841.} PBZQO2 + HOCH2CO3 = PBZ_C2c : 3e-13*1.0 ; -{842.} PBZQO2 + C5CO2OHCO3 = PBZ_C5a : 3e-13*1.0 ; -{843.} PBZQO2 + C4CO2DBCO3 = PBZ_C4a : 3e-13*1.0 ; -# ROOR formation: MALANHYO2 -{844.} MALANHYO2 + MALANHYO2 = MALc_MALc : 3e-13*1.0 ; -{845.} MALANHYO2 + NDNPHENO2 = MALc_NDN : 1e-10*1.0 ; -{846.} MALANHYO2 + DNPHENO2 = MALc_DNP : 6.75e-11*1.0 ; -{847.} MALANHYO2 + HOCH2CO3 = MALc_C2c : 3e-13*1.0 ; -{848.} MALANHYO2 + C5CO2OHCO3 = MALc_C5a : 3e-13*1.0 ; -{849.} MALANHYO2 + C4CO2DBCO3 = MALc_C4a : 3e-13*1.0 ; -# ROOR formation: NDNPHENO2 -{850.} NDNPHENO2 + NDNPHENO2 = NDN_NDN : 1e-10*1.0 ; -{851.} NDNPHENO2 + DNPHENO2 = NDN_DNP : 1e-10*1.0 ; -{852.} NDNPHENO2 + HOCH2CO3 = NDN_C2c : 5.81e-11*1.0 ; -{853.} NDNPHENO2 + C5CO2OHCO3 = NDN_C5a : 1e-10*1.0 ; -{854.} NDNPHENO2 + C4CO2DBCO3 = NDN_C4a : 1e-10*1.0 ; -# ROOR formation: DNPHENO2 -{855.} DNPHENO2 + DNPHENO2 = DNP_DNP : 1e-10*1.0 ; -{856.} DNPHENO2 + HOCH2CO3 = DNP_C2c : 1.93e-11*1.0 ; -{857.} DNPHENO2 + C5CO2OHCO3 = DNP_C5a : 9e-11*1.0 ; -{858.} DNPHENO2 + C4CO2DBCO3 = DNP_C4a : 6.41e-11*1.0 ; -# ROOR formation: HOCH2CO3 -{859.} HOCH2CO3 + HOCH2CO3 = C2c_C2c : 3e-13*1.0 ; -{860.} HOCH2CO3 + C5CO2OHCO3 = C2c_C5a : 3e-13*1.0 ; -{861.} HOCH2CO3 + C4CO2DBCO3 = C2c_C4a : 3e-13*1.0 ; -# ROOR formation: C5CO2OHCO3 -{862.} C5CO2OHCO3 + C5CO2OHCO3 = C5a_C5a : 1.06e-11*1.0 ; -{863.} C5CO2OHCO3 + C4CO2DBCO3 = C5a_C4a : 3e-13*1.0 ; -# ROOR formation: C4CO2DBCO3 -{864.} C4CO2DBCO3 + C4CO2DBCO3 = C4a_C4a : 3e-13*1.0 ; - -#RO2 formation from RO: RO -> RO2 (#O -> #O+2 -{865.} BZo_RO_O6 = BZeo_RO2_O8 : KDEC*0.2; -{866.} BZo_RO_O8 = BZeo_RO2_O10 : KDEC*0.1; -{867.} BZeo_RO_O5 = BZo_RO2_O7 : KDEC*0.45; -{868.} BZeo_RO_O7 = BZo_RO2_O9 : KDEC*0.35; -{869.} BZeo_RO_O9 = BZo_RO2_O11 : KDEC*0.45; - -#Closed shell formation from RO: RO -> R=O (#H -> #H-1 -{870.} BZo_RO_O6 = BZo_RCO_O5_O + HO2 : KDEC*0.004; -{871.} BZo_RO_O8 = BZo_RCO_O7_O + HO2 : KDEC*0.001; -{872.} BZo_RO_O10 = BZo_RCO_O9_O + HO2 : KDEC*0.02; -{873.} BZeo_RO_O5 = BZo_RCO_O4_O + HO2 : KDEC*0.45; -{874.} BZeo_RO_O7 = BZo_RCO_O6_O + HO2 : KDEC*0.007; -{875.} BZeo_RO_O9 = BZo_RCO_O8_O + HO2 : KDEC*0.45; - - -#RO fragmentation: RO -> fragdummy -{876.} BZo_RO_O6 = GLYOX + MALDIAL + HO2 : KDEC*0.8; -{877.} BZo_RO_O8 = GLYOX + MALDIAL + HO2 : KDEC*0.88; -{878.} BZo_RO_O10 = GLYOX + MALDIAL + HO2 : KDEC*0.43; -{879.} BZeo_RO_O5 = GLYOX + MALDIAL + HO2 : KDEC*0.1; -{880.} BZeo_RO_O7 = GLYOX + MALDIAL + HO2 : KDEC*0.64; -{881.} BZeo_RO_O9 = GLYOX + MALDIAL + HO2 : KDEC*0.1; - -#RO2 undergoing H-shift and forming carbonyl radical (RC=O*) -#(RC=O*) undergoing CO scission and adding O2 to from C5RO2 again: -#RO2 -> C5_RO2 -{882.} BZo_RO2_O7 = C5_RO2_O8 + CO : 0.6 ; -{883.} BZo_RO2_O9 = C5_RO2_O10 + CO : 0.014 ; -{884.} BZeo_RO2_O6 = C5_RO2_O7 + CO : 0.8 ; -{885.} BZeo_RO2_O8 = C5_RO2_O9 + CO : 0.06 ; - -#RO2 radicals abstracting H from alpha hydroxyl carbon -> RC=O -{886.} BZo_RO2_O7 = BZouni_O6_O + OH : 0.01 ; -{887.} BZo_RO2_O9 = BZouni_O8_O + OH : 0.01 ; -{888.} BZo_RO2_O11 = BZouni_O10_O + OH : 0.01 ; -{889.} BZeo_RO2_O6 = BZeouni_O5_O + HO2 : 0.01 ; -{890.} BZeo_RO2_O8 = BZeouni_O7_O + HO2 : 0.01 ; -{891.} BZeo_RO2_O10 = BZeouni_O9_O + HO2 : 0.01 ; -{892.} C5_RO2_O6 = C5euni_O5_O + OH : 0.3 ; -{893.} C5_RO2_O7 = C5uni_O6_O + OH : 0.8 ; -{894.} C5_RO2_O8 = C5euni_O7_O + OH : 0.8 ; -{895.} C5_RO2_O9 = C5uni_O8_O + HO2 : 0.01 ; -{896.} C5_RO2_O10 = C5euni_O9_O + HO2 : 0.01 ; - -#These are the CARENE reaction rates used by Roldin et al, (NCOMMS 2019). -# Assumption: CARENE form the same MCM oxidation products as APINENE. -{} APINOOA = C107O2 + OH : KDEC*0.55*0.90 ; -{} APINOOA = C109O2 + OH : KDEC*0.45*0.90 ; -{} APINOOA = C10H15O2O2 + OH : KDEC*0.10 ; -{} LIMOOA = LIMALAO2 + OH : KDEC*0.5*0.7 ; -{} LIMOOA = LIMALBO2 + OH : KDEC*0.5*0.7 ; -{} LIMOOA = C10H15O2O2 + OH : KDEC*0.30 ; -{} APINENE + OH = C10H17O3O2 : 0.025*1.2E-11*EXP(440/TEMP); -{} BPINENE + OH = C10H17O3O2 : 0.01*2.38E-11*EXP(357/TEMP); -{} LIMONENE + OH = C10H17O3O2 : 0.01*4.28D-11*EXP(401/TEMP); -{} CARENE + OH = C10H17O3O2 : 0.025*1.60D-11*EXP(500./TEMP); -{} C10H15O2O2 = C10H15O4O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O3O2 = C10H15O5O2 : 1.2D18*exp(-1.2077D4/TEMP); -{} C10H15O4O2 = C10H15O6O2 : 1.2D18*exp(-1.2077D4/TEMP); -{} C10H15O5O2 = C10H15O7O2 : 6D17*exp(-1.2077D4/TEMP); -{} C10H15O6O2 = C10H15O8O2 : 2D17*exp(-1.2077D4/TEMP); -{} C10H15O7O2 = C10H15O9O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O8O2 = C10H15O10O2 : 1.2D17*exp(-1.2077D4/TEMP); -{} C10H15O9O2 = C10H15O11O2 : 1.2D16*exp(-1.2077D4/TEMP); -{} C10H15O10O2 = C10H15O12O2 : 0.0; -{} C10H15O2O = C10H15O3O2 : KDEC ; -{} C10H15O3O = C10H15O4O2 : KDEC ; -{} C10H15O4O = C10H15O5O2 : KDEC ; -{} C10H15O5O = C10H15O6O2 : KDEC ; -{} C10H15O6O = C10H15O7O2 : KDEC ; -{} C10H15O7O = C10H15O8O2 : KDEC ; -{} C10H15O8O = C10H15O9O2 : KDEC ; -{} C10H15O9O = C10H15O10O2 : KDEC ; -{} C10H15O10O = C10H15O11O2 : KDEC ; -{} C10H15O11O = C10H15O12O2 : KDEC ; -{} C10H15O2O2 + NO = C10H15O2O + NO2 : KRO2NO*1.0 ; -{} C10H15O3O2 + NO = C10H15O3O + NO2 : KRO2NO*1.0 ; -{} C10H15O4O2 + NO = C10H15O4O + NO2 : KRO2NO*1.0 ; -{} C10H15O5O2 + NO = C10H15O5O + NO2 : KRO2NO*0.9 ; -{} C10H15O6O2 + NO = C10H15O6O + NO2 : KRO2NO*0.85 ; -{} C10H15O7O2 + NO = C10H15O7O + NO2 : KRO2NO*0.8 ; -{} C10H15O8O2 + NO = C10H15O8O + NO2 : KRO2NO*0.6 ; -{} C10H15O9O2 + NO = C10H15O9O + NO2 : KRO2NO*0.5 ; -{} C10H15O10O2 + NO = C10H15O10O + NO2 : KRO2NO*0.3 ; -{} C10H15O11O2 + NO = C10H15O11O + NO2 : 0.0 ; -{} C10H15O12O2 + NO = C10H15O12O + NO2 : 0.0 ; -{} C10H15O2O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H15O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{} C10H15O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.15 ; -{} C10H15O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{} C10H15O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.4 ; -{} C10H15O9O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{} C10H15O10O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.7 ; -{} C10H15O11O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} C10H15O12O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} C10H15O2O2 + NO = C10H14O3 + NO2 + HO2 : 0.0 ; -{} C10H15O3O2 + NO = C10H14O4 + NO2 + HO2 : 0.0 ; -{} C10H15O4O2 + NO = C10H14O5 + NO2 + HO2 : 0.0 ; -{} C10H15O5O2 + NO = C10H14O6 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{} C10H15O6O2 + NO = C10H14O7 + NO2 + HO2 : 0.6*KRO2NO*0.15*7D0/10D0 ; -{} C10H15O7O2 + NO = C10H14O8 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{} C10H15O8O2 + NO = C10H14O9 + NO2 + HO2 : 0.6*KRO2NO*0.4*7D0/10D0 ; -{} C10H15O9O2 + NO = C10H14O10 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{} C10H15O10O2 + NO = C10H14O11 + NO2 + HO2 : 0.6*KRO2NO*0.7*7D0/10D0 ; -{} C10H15O11O2 + NO = C10H14O12 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} C10H15O12O2 + NO = C10H14O13 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} C10H15O2O2 + NO = C10H15O2NO3 : 0.0 ; -{} C10H15O3O2 + NO = C10H15O3NO3 : 0.0 ; -{} C10H15O4O2 + NO = C10H15O4NO3 : 0.0 ; -{} C10H15O5O2 + NO = C10H15O5NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{} C10H15O6O2 + NO = C10H15O6NO3 : 0.6*KRO2NO*0.15*3D0/10D0 ; -{} C10H15O7O2 + NO = C10H15O7NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{} C10H15O8O2 + NO = C10H15O8NO3 : 0.6*KRO2NO*0.4*3D0/10D0 ; -{} C10H15O9O2 + NO = C10H15O9NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{} C10H15O10O2 + NO = C10H15O10NO3 : 0.6*KRO2NO*0.7*3D0/10D0 ; -{} C10H15O11O2 + NO = C10H15O11NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} C10H15O12O2 + NO = C10H15O12NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} C10H15O2O2 + HO2 = C10H16O4iso1 : KRO2HO2 ; -{} C10H15O3O2 + HO2 = C10H16O5iso1 : KRO2HO2 ; -{} C10H15O4O2 + HO2 = C10H16O6iso1 : KRO2HO2 ; -{} C10H15O5O2 + HO2 = C10H16O7iso1 : KRO2HO2 ; -{} C10H15O6O2 + HO2 = C10H16O8iso1 : KRO2HO2 ; -{} C10H15O7O2 + HO2 = C10H16O9iso1 : KRO2HO2 ; -{} C10H15O8O2 + HO2 = C10H16O10 : KRO2HO2 ; -{} C10H15O9O2 + HO2 = C10H16O11 : KRO2HO2 ; -{} C10H15O10O2 + HO2 = C10H16O12 : KRO2HO2 ; -{} C10H15O11O2 + HO2 = C10H16O13 : KRO2HO2 ; -{} C10H15O12O2 + HO2 = C10H16O14 : KRO2HO2 ; -{} APINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} APINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} APINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C107O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C109O2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C106O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} C920CO3 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} C108O2 + C10H15O2O2 = C20H30O7 : 1E-13 ; -{} PINALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C96CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} C923CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALBO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} LIMBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} LIMALAO2 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} NAPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} BPINAO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINBO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} BPINCO2 + C10H15O2O2 = C20H30O5 : 1E-13 ; -{} C918CO3 + C10H15O2O2 = C20H30O6 : 1E-13 ; -{} NC102O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NC101O2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NLIMO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NC91CO3 + C10H15O2O2 = C20H31O5NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O2O2 = C20H31O4NO3 : 1E-13 ; -{} C96O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C89CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C920O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C97O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C85CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C811CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C921O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C98O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C922O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} C923O2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C924O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C816CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} NORLIMO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMKAO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} LMKBO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C926O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C817CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMLKAO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} LMLKBO2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C823CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C925O2 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} NOPINAO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINBO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINCO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} NOPINDO2 + C10H15O2O2 = C19H28O5 : 1E-13 ; -{} C918O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C9DCO2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C915O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C917O2 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} C919O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C914O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C916O2 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C88CO3 + C10H15O2O2 = C19H28O7 : 1E-13 ; -{} C87CO3 + C10H15O2O2 = C19H28O8 : 1E-13 ; -{} C822CO3 + C10H15O2O2 = C19H28O6 : 1E-13 ; -{} NLMKAO2 + C10H15O2O2 = C19H29O5NO3 : 1E-13 ; -{} C85O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C89O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C86O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C811O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C810O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C812O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C813O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C729CO3 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C816O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C817O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C826O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C822O2 + C10H15O2O2 = C18H26O5 : 1E-13 ; -{} C818O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C823O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C819O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C727CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C731CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C824O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C820O2 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{} C825O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C821O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C732CO3 + C10H15O2O2 = C18H26O8 : 1E-13 ; -{} C8BCO2 + C10H15O2O2 = C18H26O4 : 1E-13 ; -{} C88O2 + C10H15O2O2 = C18H26O6 : 1E-13 ; -{} C718CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C87O2 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} C721CO3 + C10H15O2O2 = C18H26O7 : 1E-13 ; -{} NC826O2 + C10H15O2O2 = C18H27O6NO3 : 1E-13 ; -{} APINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} APINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} APINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C107O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C109O2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C106O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} C920CO3 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} C108O2 + C10H15O3O2 = C20H30O8 : 1E-13 ; -{} PINALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C96CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} C923CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALBO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} LIMBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} LIMALAO2 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} NAPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} BPINAO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINBO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} BPINCO2 + C10H15O3O2 = C20H30O6 : 1E-13 ; -{} C918CO3 + C10H15O3O2 = C20H30O7 : 1E-13 ; -{} NC102O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NC101O2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NLIMO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NC91CO3 + C10H15O3O2 = C20H31O6NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O3O2 = C20H31O5NO3 : 1E-13 ; -{} C96O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C89CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C920O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C97O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C85CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C811CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C921O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C98O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C922O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} C923O2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C924O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C816CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} NORLIMO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMKAO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} LMKBO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C926O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C817CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMLKAO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} LMLKBO2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C823CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C925O2 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} NOPINAO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINBO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINCO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} NOPINDO2 + C10H15O3O2 = C19H28O6 : 1E-13 ; -{} C918O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C9DCO2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C915O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C917O2 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} C919O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C914O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C916O2 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C88CO3 + C10H15O3O2 = C19H28O8 : 1E-13 ; -{} C87CO3 + C10H15O3O2 = C19H28O9 : 1E-13 ; -{} C822CO3 + C10H15O3O2 = C19H28O7 : 1E-13 ; -{} NLMKAO2 + C10H15O3O2 = C19H29O6NO3 : 1E-13 ; -{} C85O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C89O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C86O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C811O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C810O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C812O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C813O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C729CO3 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C816O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C817O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C826O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C822O2 + C10H15O3O2 = C18H26O6 : 1E-13 ; -{} C818O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C823O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C819O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C727CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C731CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C824O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C820O2 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{} C825O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C821O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C732CO3 + C10H15O3O2 = C18H26O9 : 1E-13 ; -{} C8BCO2 + C10H15O3O2 = C18H26O5 : 1E-13 ; -{} C88O2 + C10H15O3O2 = C18H26O7 : 1E-13 ; -{} C718CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C87O2 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} C721CO3 + C10H15O3O2 = C18H26O8 : 1E-13 ; -{} NC826O2 + C10H15O3O2 = C18H27O7NO3 : 1E-13 ; -{} APINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} APINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} APINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C107O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C109O2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C106O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} C920CO3 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} C108O2 + C10H15O4O2 = C20H30O9 : 1E-13 ; -{} PINALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C96CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} C923CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALBO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} LIMBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} LIMALAO2 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} NAPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NAPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} BPINAO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINBO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} BPINCO2 + C10H15O4O2 = C20H30O7 : 1E-13 ; -{} C918CO3 + C10H15O4O2 = C20H30O8 : 1E-13 ; -{} NC102O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NC101O2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NLIMO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NLIMALO2 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NC91CO3 + C10H15O4O2 = C20H31O7NO3 : 1E-13 ; -{} NBPINAO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} NBPINBO2 + C10H15O4O2 = C20H31O6NO3 : 1E-13 ; -{} C96O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C89CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C920O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C97O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C85CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C811CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C921O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C98O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C922O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} C923O2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C924O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C816CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} NORLIMO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMKAO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} LMKBO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C926O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C817CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMLKAO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} LMLKBO2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C823CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C925O2 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} NOPINAO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINBO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINCO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} NOPINDO2 + C10H15O4O2 = C19H28O7 : 1E-13 ; -{} C918O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C9DCO2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C915O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C917O2 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} C919O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C914O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C916O2 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C88CO3 + C10H15O4O2 = C19H28O9 : 1E-13 ; -{} C87CO3 + C10H15O4O2 = C19H28O10 : 1E-13 ; -{} C822CO3 + C10H15O4O2 = C19H28O8 : 1E-13 ; -{} NLMKAO2 + C10H15O4O2 = C19H29O7NO3 : 1E-13 ; -{} C85O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C89O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C86O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C811O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C810O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C812O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C813O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C729CO3 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C816O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C817O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C826O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C822O2 + C10H15O4O2 = C18H26O7 : 1E-13 ; -{} C818O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C823O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C819O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C727CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C731CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C824O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C820O2 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{} C825O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C821O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C732CO3 + C10H15O4O2 = C18H26O10 : 1E-13 ; -{} C8BCO2 + C10H15O4O2 = C18H26O6 : 1E-13 ; -{} C88O2 + C10H15O4O2 = C18H26O8 : 1E-13 ; -{} C718CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C87O2 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} C721CO3 + C10H15O4O2 = C18H26O9 : 1E-13 ; -{} NC826O2 + C10H15O4O2 = C18H27O8NO3 : 1E-13 ; -{} APINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} APINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} APINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C107O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C109O2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C106O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} C920CO3 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} C108O2 + C10H15O5O2 = C20H30O10 : 5E-13 ; -{} PINALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C96CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} C923CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALBO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} LIMBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} LIMALAO2 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} NAPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NAPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} BPINAO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINBO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} BPINCO2 + C10H15O5O2 = C20H30O8 : 5E-13 ; -{} C918CO3 + C10H15O5O2 = C20H30O9 : 5E-13 ; -{} NC102O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NC101O2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NLIMO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NLIMALO2 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NC91CO3 + C10H15O5O2 = C20H31O8NO3 : 5E-13 ; -{} NBPINAO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} NBPINBO2 + C10H15O5O2 = C20H31O7NO3 : 5E-13 ; -{} C96O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C89CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C920O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C97O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C85CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C811CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C921O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C98O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C922O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} C923O2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C924O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C816CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} NORLIMO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMKAO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} LMKBO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C926O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C817CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMLKAO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} LMLKBO2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C823CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C925O2 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} NOPINAO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINBO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINCO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} NOPINDO2 + C10H15O5O2 = C19H28O8 : 5E-13 ; -{} C918O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C9DCO2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C915O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C917O2 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} C919O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C914O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C916O2 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C88CO3 + C10H15O5O2 = C19H28O10 : 5E-13 ; -{} C87CO3 + C10H15O5O2 = C19H28O11 : 5E-13 ; -{} C822CO3 + C10H15O5O2 = C19H28O9 : 5E-13 ; -{} NLMKAO2 + C10H15O5O2 = C19H29O8NO3 : 5E-13 ; -{} C85O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C89O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C86O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C811O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C810O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C812O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C813O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C729CO3 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C816O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C817O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C826O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C822O2 + C10H15O5O2 = C18H26O8 : 5E-13 ; -{} C818O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C823O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C819O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C727CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C731CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C824O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C820O2 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{} C825O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C821O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C732CO3 + C10H15O5O2 = C18H26O11 : 5E-13 ; -{} C8BCO2 + C10H15O5O2 = C18H26O7 : 5E-13 ; -{} C88O2 + C10H15O5O2 = C18H26O9 : 5E-13 ; -{} C718CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C87O2 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} C721CO3 + C10H15O5O2 = C18H26O10 : 5E-13 ; -{} NC826O2 + C10H15O5O2 = C18H27O9NO3 : 5E-13 ; -{} APINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} APINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} APINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C107O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C109O2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C106O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} C920CO3 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} C108O2 + C10H15O6O2 = C20H30O11 : 2E-12 ; -{} PINALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C96CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} C923CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALBO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} LIMBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} LIMALAO2 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} NAPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NAPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} BPINAO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINBO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} BPINCO2 + C10H15O6O2 = C20H30O9 : 2E-12 ; -{} C918CO3 + C10H15O6O2 = C20H30O10 : 2E-12 ; -{} NC102O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NC101O2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NLIMO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NLIMALO2 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NC91CO3 + C10H15O6O2 = C20H31O9NO3 : 2E-12 ; -{} NBPINAO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} NBPINBO2 + C10H15O6O2 = C20H31O8NO3 : 2E-12 ; -{} C96O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C89CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C920O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C97O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C85CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C811CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C921O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C98O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C922O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} C923O2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C924O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C816CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} NORLIMO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMKAO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} LMKBO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C926O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C817CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMLKAO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} LMLKBO2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C823CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C925O2 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} NOPINAO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINBO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINCO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} NOPINDO2 + C10H15O6O2 = C19H28O9 : 2E-12 ; -{} C918O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C9DCO2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C915O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C917O2 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} C919O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C914O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C916O2 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C88CO3 + C10H15O6O2 = C19H28O11 : 2E-12 ; -{} C87CO3 + C10H15O6O2 = C19H28O12 : 2E-12 ; -{} C822CO3 + C10H15O6O2 = C19H28O10 : 2E-12 ; -{} NLMKAO2 + C10H15O6O2 = C19H29O9NO3 : 2E-12 ; -{} C85O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C89O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C86O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C811O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C810O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C812O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C813O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C729CO3 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C816O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C817O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C826O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C822O2 + C10H15O6O2 = C18H26O9 : 2E-12 ; -{} C818O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C823O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C819O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C727CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C731CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C824O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C820O2 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{} C825O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C821O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C732CO3 + C10H15O6O2 = C18H26O12 : 2E-12 ; -{} C8BCO2 + C10H15O6O2 = C18H26O8 : 2E-12 ; -{} C88O2 + C10H15O6O2 = C18H26O10 : 2E-12 ; -{} C718CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C87O2 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} C721CO3 + C10H15O6O2 = C18H26O11 : 2E-12 ; -{} NC826O2 + C10H15O6O2 = C18H27O10NO3 : 2E-12 ; -{} APINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} APINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} APINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C107O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C109O2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C106O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} C920CO3 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} C108O2 + C10H15O7O2 = C20H30O12 : 3E-12 ; -{} PINALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C96CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} C923CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALBO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} LIMBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} LIMALAO2 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} NAPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NAPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} BPINAO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINBO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} BPINCO2 + C10H15O7O2 = C20H30O10 : 3E-12 ; -{} C918CO3 + C10H15O7O2 = C20H30O11 : 3E-12 ; -{} NC102O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NC101O2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NLIMO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NLIMALO2 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NC91CO3 + C10H15O7O2 = C20H31O10NO3 : 3E-12 ; -{} NBPINAO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} NBPINBO2 + C10H15O7O2 = C20H31O9NO3 : 3E-12 ; -{} C96O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C89CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C920O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C97O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C85CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C811CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C921O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C98O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C922O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} C923O2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C924O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C816CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} NORLIMO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMKAO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} LMKBO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C926O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C817CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMLKAO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} LMLKBO2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C823CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C925O2 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} NOPINAO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINBO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINCO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} NOPINDO2 + C10H15O7O2 = C19H28O10 : 3E-12 ; -{} C918O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C9DCO2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C915O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C917O2 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} C919O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C914O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C916O2 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C88CO3 + C10H15O7O2 = C19H28O12 : 3E-12 ; -{} C87CO3 + C10H15O7O2 = C19H28O13 : 3E-12 ; -{} C822CO3 + C10H15O7O2 = C19H28O11 : 3E-12 ; -{} NLMKAO2 + C10H15O7O2 = C19H29O10NO3 : 3E-12 ; -{} C85O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C89O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C86O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C811O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C810O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C812O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C813O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C729CO3 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C816O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C817O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C826O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C822O2 + C10H15O7O2 = C18H26O10 : 3E-12 ; -{} C818O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C823O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C819O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C727CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C731CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C824O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C820O2 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{} C825O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C821O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C732CO3 + C10H15O7O2 = C18H26O13 : 3E-12 ; -{} C8BCO2 + C10H15O7O2 = C18H26O9 : 3E-12 ; -{} C88O2 + C10H15O7O2 = C18H26O11 : 3E-12 ; -{} C718CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C87O2 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} C721CO3 + C10H15O7O2 = C18H26O12 : 3E-12 ; -{} NC826O2 + C10H15O7O2 = C18H27O11NO3 : 3E-12 ; -{} APINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} APINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} APINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C107O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C109O2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C106O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} C920CO3 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} C108O2 + C10H15O8O2 = C20H30O13 : 3E-12 ; -{} PINALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C96CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} C923CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALBO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} LIMBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} LIMALAO2 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} NAPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NAPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} BPINAO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINBO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} BPINCO2 + C10H15O8O2 = C20H30O11 : 3E-12 ; -{} C918CO3 + C10H15O8O2 = C20H30O12 : 3E-12 ; -{} NC102O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NC101O2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NLIMO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NLIMALO2 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NC91CO3 + C10H15O8O2 = C20H31O11NO3 : 3E-12 ; -{} NBPINAO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} NBPINBO2 + C10H15O8O2 = C20H31O10NO3 : 3E-12 ; -{} C96O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C89CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C920O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C97O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C85CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C811CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C921O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C98O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C922O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} C923O2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C924O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C816CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} NORLIMO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMKAO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} LMKBO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C926O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C817CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMLKAO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} LMLKBO2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C823CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C925O2 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} NOPINAO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINBO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINCO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} NOPINDO2 + C10H15O8O2 = C19H28O11 : 3E-12 ; -{} C918O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C9DCO2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C915O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C917O2 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} C919O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C914O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C916O2 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C88CO3 + C10H15O8O2 = C19H28O13 : 3E-12 ; -{} C87CO3 + C10H15O8O2 = C19H28O14 : 3E-12 ; -{} C822CO3 + C10H15O8O2 = C19H28O12 : 3E-12 ; -{} NLMKAO2 + C10H15O8O2 = C19H29O11NO3 : 3E-12 ; -{} C85O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C89O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C86O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C811O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C810O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C812O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C813O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C729CO3 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C816O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C817O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C826O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C822O2 + C10H15O8O2 = C18H26O11 : 3E-12 ; -{} C818O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C823O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C819O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C727CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C731CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C824O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C820O2 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{} C825O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C821O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C732CO3 + C10H15O8O2 = C18H26O14 : 3E-12 ; -{} C8BCO2 + C10H15O8O2 = C18H26O10 : 3E-12 ; -{} C88O2 + C10H15O8O2 = C18H26O12 : 3E-12 ; -{} C718CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C87O2 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} C721CO3 + C10H15O8O2 = C18H26O13 : 3E-12 ; -{} NC826O2 + C10H15O8O2 = C18H27O12NO3 : 3E-12 ; -{} APINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} APINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} APINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C107O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C109O2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C106O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} C920CO3 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} C108O2 + C10H15O9O2 = C20H30O14 : 5E-12 ; -{} PINALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C96CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} C923CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALBO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} LIMBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} LIMALAO2 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} NAPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} BPINAO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINBO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} BPINCO2 + C10H15O9O2 = C20H30O12 : 5E-12 ; -{} C918CO3 + C10H15O9O2 = C20H30O13 : 5E-12 ; -{} NC102O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NC101O2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NLIMO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NC91CO3 + C10H15O9O2 = C20H31O12NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O9O2 = C20H31O11NO3 : 5E-12 ; -{} C96O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C89CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C920O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C97O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C85CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C811CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C921O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C98O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C922O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} C923O2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C924O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C816CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} NORLIMO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMKAO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} LMKBO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C926O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C817CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMLKAO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} LMLKBO2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C823CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C925O2 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} NOPINAO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINBO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINCO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} NOPINDO2 + C10H15O9O2 = C19H28O12 : 5E-12 ; -{} C918O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C9DCO2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C915O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C917O2 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} C919O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C914O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C916O2 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C88CO3 + C10H15O9O2 = C19H28O14 : 5E-12 ; -{} C87CO3 + C10H15O9O2 = C19H28O15 : 5E-12 ; -{} C822CO3 + C10H15O9O2 = C19H28O13 : 5E-12 ; -{} NLMKAO2 + C10H15O9O2 = C19H29O12NO3 : 5E-12 ; -{} C85O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C89O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C86O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C811O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C810O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C812O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C813O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C729CO3 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C816O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C817O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C826O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C822O2 + C10H15O9O2 = C18H26O12 : 5E-12 ; -{} C818O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C823O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C819O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C727CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C731CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C824O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C820O2 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{} C825O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C821O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C732CO3 + C10H15O9O2 = C18H26O15 : 5E-12 ; -{} C8BCO2 + C10H15O9O2 = C18H26O11 : 5E-12 ; -{} C88O2 + C10H15O9O2 = C18H26O13 : 5E-12 ; -{} C718CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C87O2 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} C721CO3 + C10H15O9O2 = C18H26O14 : 5E-12 ; -{} NC826O2 + C10H15O9O2 = C18H27O13NO3 : 5E-12 ; -{} APINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} APINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} APINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C107O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C109O2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C106O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} C920CO3 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} C108O2 + C10H15O10O2 = C20H30O15 : 5E-12 ; -{} PINALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C96CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} C923CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALBO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} LIMBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} LIMALAO2 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} NAPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} BPINAO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINBO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} BPINCO2 + C10H15O10O2 = C20H30O13 : 5E-12 ; -{} C918CO3 + C10H15O10O2 = C20H30O14 : 5E-12 ; -{} NC102O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NC101O2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NLIMO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NC91CO3 + C10H15O10O2 = C20H31O13NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O10O2 = C20H31O12NO3 : 5E-12 ; -{} C96O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C89CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C920O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C97O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C85CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C811CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C921O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C98O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C922O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} C923O2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C924O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C816CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} NORLIMO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMKAO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} LMKBO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C926O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C817CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMLKAO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} LMLKBO2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C823CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C925O2 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} NOPINAO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINBO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINCO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} NOPINDO2 + C10H15O10O2 = C19H28O13 : 5E-12 ; -{} C918O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C9DCO2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C915O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C917O2 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} C919O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C914O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C916O2 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C88CO3 + C10H15O10O2 = C19H28O15 : 5E-12 ; -{} C87CO3 + C10H15O10O2 = C19H28O16 : 5E-12 ; -{} C822CO3 + C10H15O10O2 = C19H28O14 : 5E-12 ; -{} NLMKAO2 + C10H15O10O2 = C19H29O13NO3 : 5E-12 ; -{} C85O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C89O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C86O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C811O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C810O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C812O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C813O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C729CO3 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C816O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C817O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C826O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C822O2 + C10H15O10O2 = C18H26O13 : 5E-12 ; -{} C818O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C823O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C819O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C727CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C731CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C824O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C820O2 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{} C825O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C821O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C732CO3 + C10H15O10O2 = C18H26O16 : 5E-12 ; -{} C8BCO2 + C10H15O10O2 = C18H26O12 : 5E-12 ; -{} C88O2 + C10H15O10O2 = C18H26O14 : 5E-12 ; -{} C718CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C87O2 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} C721CO3 + C10H15O10O2 = C18H26O15 : 5E-12 ; -{} NC826O2 + C10H15O10O2 = C18H27O14NO3 : 5E-12 ; -{} APINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} APINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} APINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C107O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C109O2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C106O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} C920CO3 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} C108O2 + C10H15O11O2 = C20H30O16 : 5E-12 ; -{} PINALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C96CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} C923CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALBO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} LIMBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} LIMALAO2 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} NAPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} BPINAO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINBO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} BPINCO2 + C10H15O11O2 = C20H30O14 : 5E-12 ; -{} C918CO3 + C10H15O11O2 = C20H30O15 : 5E-12 ; -{} NC102O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NC101O2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NLIMO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NC91CO3 + C10H15O11O2 = C20H31O14NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O11O2 = C20H31O13NO3 : 5E-12 ; -{} C96O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C89CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C920O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C97O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C85CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C811CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C921O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C98O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C922O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} C923O2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C924O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C816CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} NORLIMO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMKAO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} LMKBO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C926O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C817CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMLKAO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} LMLKBO2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C823CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C925O2 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} NOPINAO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINBO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINCO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} NOPINDO2 + C10H15O11O2 = C19H28O14 : 5E-12 ; -{} C918O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C9DCO2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C915O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C917O2 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} C919O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C914O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C916O2 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C88CO3 + C10H15O11O2 = C19H28O16 : 5E-12 ; -{} C87CO3 + C10H15O11O2 = C19H28O17 : 5E-12 ; -{} C822CO3 + C10H15O11O2 = C19H28O15 : 5E-12 ; -{} NLMKAO2 + C10H15O11O2 = C19H29O14NO3 : 5E-12 ; -{} C85O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C89O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C86O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C811O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C810O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C812O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C813O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C729CO3 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C816O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C817O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C826O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C822O2 + C10H15O11O2 = C18H26O14 : 5E-12 ; -{} C818O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C823O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C819O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C727CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C731CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C824O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C820O2 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{} C825O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C821O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C732CO3 + C10H15O11O2 = C18H26O17 : 5E-12 ; -{} C8BCO2 + C10H15O11O2 = C18H26O13 : 5E-12 ; -{} C88O2 + C10H15O11O2 = C18H26O15 : 5E-12 ; -{} C718CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C87O2 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} C721CO3 + C10H15O11O2 = C18H26O16 : 5E-12 ; -{} NC826O2 + C10H15O11O2 = C18H27O15NO3 : 5E-12 ; -{} APINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} APINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} APINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C107O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C109O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C106O2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C920CO3 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{} C108O2 + C10H15O12O2 = C20H30O17 : 5E-12 ; -{} PINALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C96CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} C923CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALBO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} LIMBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} LIMALAO2 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} NAPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NAPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} BPINAO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINBO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} BPINCO2 + C10H15O12O2 = C20H30O15 : 5E-12 ; -{} C918CO3 + C10H15O12O2 = C20H30O16 : 5E-12 ; -{} NC102O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NC101O2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NLIMO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NLIMALO2 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NC91CO3 + C10H15O12O2 = C20H31O15NO3 : 5E-12 ; -{} NBPINAO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} NBPINBO2 + C10H15O12O2 = C20H31O14NO3 : 5E-12 ; -{} -{} C96O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C89CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C920O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C97O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C85CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C811CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C921O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C98O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C922O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} C923O2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C924O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C816CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} NORLIMO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMKAO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} LMKBO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C926O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C817CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMLKAO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} LMLKBO2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C823CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C925O2 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} NOPINAO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINBO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINCO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} NOPINDO2 + C10H15O12O2 = C19H28O15 : 5E-12 ; -{} C918O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C9DCO2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C915O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C917O2 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} C919O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C914O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C916O2 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C88CO3 + C10H15O12O2 = C19H28O17 : 5E-12 ; -{} C87CO3 + C10H15O12O2 = C19H28O18 : 5E-12 ; -{} C822CO3 + C10H15O12O2 = C19H28O16 : 5E-12 ; -{} NLMKAO2 + C10H15O12O2 = C19H29O15NO3 : 5E-12 ; -{} -{} C85O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C89O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C86O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C811O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C810O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C812O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C813O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C729CO3 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C816O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C817O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C826O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C822O2 + C10H15O12O2 = C18H26O15 : 5E-12 ; -{} C818O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C823O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C819O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C727CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C731CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C824O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C820O2 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{} C825O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C821O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C732CO3 + C10H15O12O2 = C18H26O18 : 5E-12 ; -{} C8BCO2 + C10H15O12O2 = C18H26O14 : 5E-12 ; -{} C88O2 + C10H15O12O2 = C18H26O16 : 5E-12 ; -{} C718CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C87O2 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} C721CO3 + C10H15O12O2 = C18H26O17 : 5E-12 ; -{} NC826O2 + C10H15O12O2 = C18H27O16NO3 : 5E-12 ; -{} C10H15O2O2 = C10H14O3 : 1E-12*0.2*RO2 ; -{} C10H15O2O2 = C10H15O2O : 1E-12*0.6*RO2 ; -{} C10H15O2O2 = C10H16O3 : 1E-12*0.2*RO2 ; -{} -{} C10H15O3O2 = C10H14O4 : 5E-12*0.2*RO2 ; -{} C10H15O3O2 = C10H15O3O : 5E-12*0.6*RO2 ; -{} C10H15O3O2 = C10H16O4iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O4O2 = C10H14O5 : 5E-12*0.2*RO2 ; -{} C10H15O4O2 = C10H15O4O : 5E-12*0.6*RO2 ; -{} C10H15O4O2 = C10H16O5iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O5O2 = C10H14O6 : 5E-12*0.2*RO2 ; -{} C10H15O5O2 = C10H15O5O : 5E-12*0.6*RO2 ; -{} C10H15O5O2 = C10H16O6iso1 : 5E-12*0.2*RO2 ; -{} -{} C10H15O6O2 = C10H14O7 : 7E-12*0.4*RO2 ; -{} C10H15O6O2 = C10H15O6O : 7E-12*0.4*RO2 ; -{} C10H15O6O2 = C10H16O7iso1 : 7E-12*0.2*RO2 ; -{} -{} C10H15O7O2 = C10H14O8 : 8E-12*0.2*RO2 ; -{} C10H15O7O2 = C10H15O7O : 8E-12*0.4*RO2 ; -{} C10H15O7O2 = C10H16O8iso1 : 8E-12*0.4*RO2 ; -{} -{} C10H15O8O2 = C10H14O9 : 9E-12*0.4*RO2 ; -{} C10H15O8O2 = C10H15O8O : 9E-12*0.2*RO2 ; -{} C10H15O8O2 = C10H16O9iso1 : 9E-12*0.4*RO2 ; -{} -{} C10H15O9O2 = C10H14O10 : 1E-11*0.3*RO2 ; -{} C10H15O9O2 = C10H15O9O : 1E-11*0.2*RO2 ; -{} C10H15O9O2 = C10H16O10 : 1E-11*0.5*RO2 ; -{} -{} C10H15O10O2 = C10H14O11 : 1E-11*0.5*RO2 ; -{} C10H15O10O2 = C10H15O10O : 1E-11*0.2*RO2 ; -{} C10H15O10O2 = C10H16O11 : 1E-11*0.3*RO2 ; -{} -{} C10H15O11O2 = C10H14O12 : 1E-11*0.4*RO2 ; -{} C10H15O11O2 = C10H15O11O : 1E-11*0.2*RO2 ; -{} C10H15O11O2 = C10H16O12 : 1E-11*0.4*RO2 ; -{} -{} C10H15O12O2 = C10H14O13 : 1E-11*0.5*RO2 ; -{} C10H15O12O2 = C10H15O12O : 1E-11*0.0*RO2 ; -{} C10H15O12O2 = C10H16O13 : 1E-11*0.5*RO2 ; -{} -{} C107O2 = C10H15O2O : 9.20D-14*RO2*0.1 ; -{} C107O2 = C107O : 9.20D-14*0.7*RO2*0.9 ; -{} C107O2 = C107OH : 9.20D-14*0.3*RO2*0.9 ; -{} -{} C10H17O3O2 = C10H17O5O2 : 2D17*exp(-1.2077D4/TEMP); -{} C10H17O4O2 = C10H17O6O2 : 6D16*exp(-1.2077D4/TEMP); -{} C10H17O5O2 = C10H17O7O2 : 6D16*exp(-1.2077D4/TEMP); -{} C10H17O6O2 = C10H17O8O2 : 3D16*exp(-1.2077D4/TEMP); -{} -{} C10H17O3O = C10H17O4O2 : KDEC ; -{} C10H17O4O = C10H17O5O2 : KDEC ; -{} C10H17O5O = C10H17O6O2 : KDEC ; -{} C10H17O6O = C10H17O7O2 : KDEC ; -{} C10H17O7O = C10H17O8O2 : KDEC ; -{} -{} C10H17O3O2 + NO = C10H17O3O + NO2 : 1.0*KRO2NO ; -{} C10H17O4O2 + NO = C10H17O4O + NO2 : 0.9*KRO2NO ; -{} C10H17O5O2 + NO = C10H17O5O + NO2 : 0.8*KRO2NO ; -{} C10H17O6O2 + NO = C10H17O6O + NO2 : 0.7*KRO2NO ; -{} C10H17O7O2 + NO = C10H17O7O + NO2 : 0.5*KRO2NO ; -{} -{} C10H17O3O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.0 ; -{} C10H17O4O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.1 ; -{} C10H17O5O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.2 ; -{} C10H17O6O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.3 ; -{} C10H17O7O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*0.5 ; -{} C10H17O8O2 + NO = C717O2 + CH3COCH3 + NO2 : 0.4*KRO2NO*1.0 ; -{} -{} C10H17O3O2 + NO = C10H16O4iso2 + NO2 + HO2 : 0.0 ; -{} C10H17O4O2 + NO = C10H16O5iso2 + NO2 + HO2 : 0.6*KRO2NO*0.1*7D0/10D0 ; -{} C10H17O5O2 + NO = C10H16O6iso2 + NO2 + HO2 : 0.6*KRO2NO*0.2*7D0/10D0 ; -{} C10H17O6O2 + NO = C10H16O7iso2 + NO2 + HO2 : 0.6*KRO2NO*0.3*7D0/10D0 ; -{} C10H17O7O2 + NO = C10H16O8iso2 + NO2 + HO2 : 0.6*KRO2NO*0.5*7D0/10D0 ; -{} C10H17O8O2 + NO = C10H16O9iso2 + NO2 + HO2 : 0.6*KRO2NO*1.0*7D0/10D0 ; -{} -{} C10H17O3O2 + NO = C10H17O3NO3 : 0.0 ; -{} C10H17O4O2 + NO = C10H17O4NO3 : 0.6*KRO2NO*0.1*3D0/10D0 ; -{} C10H17O5O2 + NO = C10H17O5NO3 : 0.6*KRO2NO*0.2*3D0/10D0 ; -{} C10H17O6O2 + NO = C10H17O6NO3 : 0.6*KRO2NO*0.3*3D0/10D0 ; -{} C10H17O7O2 + NO = C10H17O7NO3 : 0.6*KRO2NO*0.5*3D0/10D0 ; -{} C10H17O8O2 + NO = C10H17O8NO3 : 0.6*KRO2NO*1.0*3D0/10D0 ; -{} -{} C10H17O3O2 + HO2 = C10H18O5 : KRO2HO2 ; -{} C10H17O4O2 + HO2 = C10H18O6 : KRO2HO2 ; -{} C10H17O5O2 + HO2 = C10H18O7 : KRO2HO2 ; -{} C10H17O6O2 + HO2 = C10H18O8 : KRO2HO2 ; -{} C10H17O7O2 + HO2 = C10H18O9 : KRO2HO2 ; -{} C10H17O8O2 + HO2 = C10H18O10 : KRO2HO2 ; -{} -{} APINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} APINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} APINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} C107O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C109O2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C106O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} C920CO3 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} C108O2 + C10H17O3O2 = C20H34O8 : 1E-13 ; -{} PINALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C96CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} C923CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALBO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} LIMBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} LIMALAO2 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} NAPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NAPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} BPINAO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} BPINBO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} BPINCO2 + C10H17O3O2 = C20H34O6 : 1E-13 ; -{} C918CO3 + C10H17O3O2 = C20H34O7 : 1E-13 ; -{} NC102O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NC101O2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NLIMO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NLIMALO2 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NC91CO3 + C10H17O3O2 = C20H35O6NO3 : 1E-13 ; -{} NBPINAO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} NBPINBO2 + C10H17O3O2 = C20H35O5NO3 : 1E-13 ; -{} -{} C96O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C89CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C920O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C97O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C85CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C811CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C921O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C98O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C922O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} C923O2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C924O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C816CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} NORLIMO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMKAO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} LMKBO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C926O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C817CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMLKAO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} LMLKBO2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C823CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C925O2 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} NOPINAO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINBO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINCO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} NOPINDO2 + C10H17O3O2 = C19H32O6 : 1E-13 ; -{} C918O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C9DCO2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C915O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C917O2 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} C919O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C914O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C916O2 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C88CO3 + C10H17O3O2 = C19H32O8 : 1E-13 ; -{} C87CO3 + C10H17O3O2 = C19H32O9 : 1E-13 ; -{} C822CO3 + C10H17O3O2 = C19H32O7 : 1E-13 ; -{} NLMKAO2 + C10H17O3O2 = C19H33O6NO3 : 1E-13 ; -{} -{} C85O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C89O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C86O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C811O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C810O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C812O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C813O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C729CO3 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C816O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C817O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C826O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C822O2 + C10H17O3O2 = C18H30O6 : 1E-13 ; -{} C818O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C823O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C819O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C727CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C731CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C824O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C820O2 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{} C825O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C821O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C732CO3 + C10H17O3O2 = C18H30O9 : 1E-13 ; -{} C8BCO2 + C10H17O3O2 = C18H30O5 : 1E-13 ; -{} C88O2 + C10H17O3O2 = C18H30O7 : 1E-13 ; -{} C718CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C87O2 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} C721CO3 + C10H17O3O2 = C18H30O8 : 1E-13 ; -{} NC826O2 + C10H17O3O2 = C18H31O7NO3 : 1E-13 ; -{} -{} APINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} APINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} APINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} C107O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C109O2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C106O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} C920CO3 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} C108O2 + C10H17O4O2 = C20H34O9 : 1E-13 ; -{} PINALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C96CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} C923CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALBO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} LIMBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} LIMALAO2 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} NAPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NAPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} BPINAO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} BPINBO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} BPINCO2 + C10H17O4O2 = C20H34O7 : 1E-13 ; -{} C918CO3 + C10H17O4O2 = C20H34O8 : 1E-13 ; -{} NC102O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NC101O2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NLIMO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NLIMALO2 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NC91CO3 + C10H17O4O2 = C20H35O7NO3 : 1E-13 ; -{} NBPINAO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} NBPINBO2 + C10H17O4O2 = C20H35O6NO3 : 1E-13 ; -{} -{} C96O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C89CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C920O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C97O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C85CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C811CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C921O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C98O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C922O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} C923O2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C924O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C816CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} NORLIMO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMKAO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} LMKBO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C926O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C817CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMLKAO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} LMLKBO2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C823CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C925O2 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} NOPINAO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINBO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINCO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} NOPINDO2 + C10H17O4O2 = C19H32O7 : 1E-13 ; -{} C918O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C9DCO2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C915O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C917O2 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} C919O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C914O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C916O2 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C88CO3 + C10H17O4O2 = C19H32O9 : 1E-13 ; -{} C87CO3 + C10H17O4O2 = C19H32O10 : 1E-13 ; -{} C822CO3 + C10H17O4O2 = C19H32O8 : 1E-13 ; -{} NLMKAO2 + C10H17O4O2 = C19H33O7NO3 : 1E-13 ; -{} -{} C85O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C89O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C86O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C811O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C810O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C812O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C813O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C729CO3 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C816O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C817O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C826O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C822O2 + C10H17O4O2 = C18H30O7 : 1E-13 ; -{} C818O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C823O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C819O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C727CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C731CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C824O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C820O2 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{} C825O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C821O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C732CO3 + C10H17O4O2 = C18H30O10 : 1E-13 ; -{} C8BCO2 + C10H17O4O2 = C18H30O6 : 1E-13 ; -{} C88O2 + C10H17O4O2 = C18H30O8 : 1E-13 ; -{} C718CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C87O2 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} C721CO3 + C10H17O4O2 = C18H30O9 : 1E-13 ; -{} NC826O2 + C10H17O4O2 = C18H31O8NO3 : 1E-13 ; -{} -{} APINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} APINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} APINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} C107O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C109O2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C106O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} C920CO3 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} C108O2 + C10H17O5O2 = C20H34O10 : 5E-13 ; -{} PINALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C96CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} C923CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALBO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} LIMBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} LIMALAO2 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} NAPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NAPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} BPINAO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} BPINBO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} BPINCO2 + C10H17O5O2 = C20H34O8 : 5E-13 ; -{} C918CO3 + C10H17O5O2 = C20H34O9 : 5E-13 ; -{} NC102O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NC101O2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NLIMO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NLIMALO2 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NC91CO3 + C10H17O5O2 = C20H35O8NO3 : 5E-13 ; -{} NBPINAO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} NBPINBO2 + C10H17O5O2 = C20H35O7NO3 : 5E-13 ; -{} -{} C96O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C89CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C920O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C97O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C85CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C811CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C921O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C98O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C922O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} C923O2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C924O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C816CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} NORLIMO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMKAO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} LMKBO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C926O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C817CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMLKAO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} LMLKBO2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C823CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C925O2 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} NOPINAO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINBO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINCO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} NOPINDO2 + C10H17O5O2 = C19H32O8 : 5E-13 ; -{} C918O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C9DCO2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C915O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C917O2 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} C919O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C914O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C916O2 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C88CO3 + C10H17O5O2 = C19H32O10 : 5E-13 ; -{} C87CO3 + C10H17O5O2 = C19H32O11 : 5E-13 ; -{} C822CO3 + C10H17O5O2 = C19H32O9 : 5E-13 ; -{} NLMKAO2 + C10H17O5O2 = C19H33O8NO3 : 5E-13 ; -{} -{} C85O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C89O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C86O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C811O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C810O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C812O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C813O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C729CO3 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C816O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C817O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C826O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C822O2 + C10H17O5O2 = C18H30O8 : 5E-13 ; -{} C818O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C823O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C819O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C727CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C731CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C824O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C820O2 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{} C825O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C821O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C732CO3 + C10H17O5O2 = C18H30O11 : 5E-13 ; -{} C8BCO2 + C10H17O5O2 = C18H30O7 : 5E-13 ; -{} C88O2 + C10H17O5O2 = C18H30O9 : 5E-13 ; -{} C718CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C87O2 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} C721CO3 + C10H17O5O2 = C18H30O10 : 5E-13 ; -{} NC826O2 + C10H17O5O2 = C18H31O9NO3 : 5E-13 ; -{} -{} APINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} APINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} APINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} C107O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C109O2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C106O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} C920CO3 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} C108O2 + C10H17O6O2 = C20H34O11 : 2E-12 ; -{} PINALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C96CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} C923CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALBO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} LIMBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} LIMALAO2 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} NAPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NAPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} BPINAO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} BPINBO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} BPINCO2 + C10H17O6O2 = C20H34O9 : 2E-12 ; -{} C918CO3 + C10H17O6O2 = C20H34O10 : 2E-12 ; -{} NC102O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NC101O2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NLIMO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NLIMALO2 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NC91CO3 + C10H17O6O2 = C20H35O9NO3 : 2E-12 ; -{} NBPINAO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} NBPINBO2 + C10H17O6O2 = C20H35O8NO3 : 2E-12 ; -{} -{} C96O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C89CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C920O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C97O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C85CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C811CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C921O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C98O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C922O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} C923O2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C924O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C816CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} NORLIMO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMKAO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} LMKBO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C926O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C817CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMLKAO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} LMLKBO2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C823CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C925O2 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} NOPINAO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINBO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINCO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} NOPINDO2 + C10H17O6O2 = C19H32O9 : 2E-12 ; -{} C918O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C9DCO2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C915O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C917O2 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} C919O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C914O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C916O2 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C88CO3 + C10H17O6O2 = C19H32O11 : 2E-12 ; -{} C87CO3 + C10H17O6O2 = C19H32O12 : 2E-12 ; -{} C822CO3 + C10H17O6O2 = C19H32O10 : 2E-12 ; -{} NLMKAO2 + C10H17O6O2 = C19H33O9NO3 : 2E-12 ; -{} -{} C85O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C89O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C86O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C811O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C810O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C812O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C813O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C729CO3 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C816O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C817O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C826O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C822O2 + C10H17O6O2 = C18H30O9 : 2E-12 ; -{} C818O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C823O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C819O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C727CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C731CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C824O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C820O2 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{} C825O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C821O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C732CO3 + C10H17O6O2 = C18H30O12 : 2E-12 ; -{} C8BCO2 + C10H17O6O2 = C18H30O8 : 2E-12 ; -{} C88O2 + C10H17O6O2 = C18H30O10 : 2E-12 ; -{} C718CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C87O2 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} C721CO3 + C10H17O6O2 = C18H30O11 : 2E-12 ; -{} NC826O2 + C10H17O6O2 = C18H31O10NO3 : 2E-12 ; -{} -{} APINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} APINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} APINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} C107O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C109O2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C106O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} C920CO3 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} C108O2 + C10H17O7O2 = C20H34O12 : 3E-12 ; -{} PINALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C96CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} C923CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALBO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} LIMBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} LIMALAO2 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} NAPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NAPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} BPINAO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} BPINBO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} BPINCO2 + C10H17O7O2 = C20H34O10 : 3E-12 ; -{} C918CO3 + C10H17O7O2 = C20H34O11 : 3E-12 ; -{} NC102O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NC101O2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NLIMO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NLIMALO2 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NC91CO3 + C10H17O7O2 = C20H35O10NO3 : 3E-12 ; -{} NBPINAO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} NBPINBO2 + C10H17O7O2 = C20H35O9NO3 : 3E-12 ; -{} -{} C96O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C89CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C920O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C97O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C85CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C811CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C921O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C98O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C922O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} C923O2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C924O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C816CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} NORLIMO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMKAO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} LMKBO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C926O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C817CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMLKAO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} LMLKBO2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C823CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C925O2 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} NOPINAO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINBO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINCO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} NOPINDO2 + C10H17O7O2 = C19H32O10 : 3E-12 ; -{} C918O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C9DCO2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C915O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C917O2 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} C919O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C914O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C916O2 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C88CO3 + C10H17O7O2 = C19H32O12 : 3E-12 ; -{} C87CO3 + C10H17O7O2 = C19H32O13 : 3E-12 ; -{} C822CO3 + C10H17O7O2 = C19H32O11 : 3E-12 ; -{} NLMKAO2 + C10H17O7O2 = C19H33O10NO3 :3E-12 ; -{} -{} C85O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C89O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C86O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C811O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C810O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C812O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C813O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C729CO3 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C816O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C817O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C826O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C822O2 + C10H17O7O2 = C18H30O10 : 3E-12 ; -{} C818O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C823O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C819O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C727CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C731CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C824O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C820O2 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{} C825O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C821O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C732CO3 + C10H17O7O2 = C18H30O13 : 3E-12 ; -{} C8BCO2 + C10H17O7O2 = C18H30O9 : 3E-12 ; -{} C88O2 + C10H17O7O2 = C18H30O11 : 3E-12 ; -{} C718CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C87O2 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} C721CO3 + C10H17O7O2 = C18H30O12 : 3E-12 ; -{} NC826O2 + C10H17O7O2 = C18H31O11NO3 : 3E-12 ; -{} -{} APINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} APINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} APINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} C107O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C109O2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C106O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} C920CO3 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} C108O2 + C10H17O8O2 = C20H34O13 : 3E-12 ; -{} PINALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C96CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} C923CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALBO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} LIMBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} LIMALAO2 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} NAPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NAPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} BPINAO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} BPINBO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} BPINCO2 + C10H17O8O2 = C20H34O11 : 3E-12 ; -{} C918CO3 + C10H17O8O2 = C20H34O12 : 3E-12 ; -{} NC102O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NC101O2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NLIMO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NLIMALO2 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NC91CO3 + C10H17O8O2 = C20H35O11NO3 : 3E-12 ; -{} NBPINAO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} NBPINBO2 + C10H17O8O2 = C20H35O10NO3 : 3E-12 ; -{} -{} C96O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C89CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C920O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C97O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C85CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C811CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C921O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C98O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C922O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} C923O2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C924O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C816CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} NORLIMO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMKAO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} LMKBO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C926O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C817CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMLKAO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} LMLKBO2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C823CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C925O2 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} NOPINAO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINBO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINCO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} NOPINDO2 + C10H17O8O2 = C19H32O11 : 3E-12 ; -{} C918O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C9DCO2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C915O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C917O2 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} C919O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C914O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C916O2 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C88CO3 + C10H17O8O2 = C19H32O13 : 3E-12 ; -{} C87CO3 + C10H17O8O2 = C19H32O14 : 3E-12 ; -{} C822CO3 + C10H17O8O2 = C19H32O12 : 3E-12 ; -{} NLMKAO2 + C10H17O8O2 = C19H33O11NO3 :3E-12 ; -{} -{} C85O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C89O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C86O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C811O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C810O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C812O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C813O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C729CO3 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C816O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C817O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C826O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C822O2 + C10H17O8O2 = C18H30O11 : 3E-12 ; -{} C818O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C823O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C819O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C727CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C731CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C824O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C820O2 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{} C825O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C821O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C732CO3 + C10H17O8O2 = C18H30O14 : 3E-12 ; -{} C8BCO2 + C10H17O8O2 = C18H30O10 : 3E-12 ; -{} C88O2 + C10H17O8O2 = C18H30O12 : 3E-12 ; -{} C718CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C87O2 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} C721CO3 + C10H17O8O2 = C18H30O13 : 3E-12 ; -{} NC826O2 + C10H17O8O2 = C18H31O12NO3 : 3E-12 ; -{} -{} -{} C10H17O3O2 = C10H16O4iso2 : 5E-12*0.2*RO2 ; -{} C10H17O3O2 = C10H17O3O : 5E-12*0.6*RO2 ; -{} C10H17O3O2 = C10H18O4 : 5E-12*0.2*RO2 ; -{} -{} C10H17O4O2 = C10H16O5iso2 : 5E-12*0.2*RO2 ; -{} C10H17O4O2 = C10H17O4O : 5E-12*0.6*RO2 ; -{} C10H17O4O2 = C10H18O5 : 5E-12*0.2*RO2 ; -{} -{} C10H17O5O2 = C10H16O6iso2 : 8E-12*0.2*RO2 ; -{} C10H17O5O2 = C10H17O5O : 8E-12*0.6*RO2 ; -{} C10H17O5O2 = C10H18O6 : 8E-12*0.2*RO2 ; -{} -{} C10H17O6O2 = C10H16O7iso2 : 1E-11*0.3*RO2 ; -{} C10H17O6O2 = C10H17O6O : 1E-11*0.4*RO2 ; -{} C10H17O6O2 = C10H18O7 : 1E-11*0.3*RO2 ; -{} -{} C10H17O7O2 = C10H16O8iso2 : 1E-11*0.4*RO2 ; -{} C10H17O7O2 = C10H17O7O : 1E-11*0.2*RO2 ; -{} C10H17O7O2 = C10H18O8 : 1E-11*0.4*RO2 ; -{} -{} C10H17O8O2 = C10H16O9iso2 : 1E-11*0.5*RO2 ; -{} C10H17O8O2 = C10H18O9 : 1E-11*0.5*RO2 ; - -# interaction between benzene and alpha-pinene RO2 provided by Lukas in -# email to simon.omeara@manchester.ac.uk on 01/05/2023 - -{2641.} BZo_RO2_O7 + C10H15O2O2 = BZoO6_APoO3 : 4.0831e-12 ; -{2642.} BZo_RO2_O7 + C10H15O4O2 = BZoO6_APoO5 : 4.0831e-12 ; -{2643.} BZo_RO2_O7 + C10H15O6O2 = BZoO6_APoO7 : 1.7356e-11 ; -{2644.} BZo_RO2_O7 + C10H15O8O2 = BZoO6_APoO9 : 2.4859e-11 ; -{2645.} BZo_RO2_O7 + C10H15O10O2 = BZoO6_APoO11 : 2.8872e-11 ; -{2646.} BZo_RO2_O7 + C10H15O12O2 = BZoO6_APoO13 : 2.8872e-11 ; -{2647.} BZo_RO2_O7 + C10H15O3O2 = BZoO6_APoO4 : 4.0831e-12 ; -{2648.} BZo_RO2_O7 + C10H15O5O2 = BZoO6_APoO6 : 1.1952e-11 ; -{2649.} BZo_RO2_O7 + C10H15O7O2 = BZoO6_APoO8 : 2.1439e-11 ; -{2650.} BZo_RO2_O7 + C10H15O9O2 = BZoO6_APoO10 : 2.7863e-11 ; -{2651.} BZo_RO2_O7 + C10H15O11O2 = BZoO6_APoO12 : 2.8872e-11 ; -{2652.} BZo_RO2_O7 + C10H17O4O2 = BZoO6_APhO5 : 4.0831e-12 ; -{2653.} BZo_RO2_O7 + C10H17O6O2 = BZoO6_APhO7 : 1.7356e-11 ; -{2654.} BZo_RO2_O7 + C10H17O8O2 = BZoO6_APhO9 : 2.4859e-11 ; -{2655.} BZo_RO2_O7 + C10H17O3O2 = BZoO6_APhO4 : 4.0831e-12 ; -{2656.} BZo_RO2_O7 + C10H17O5O2 = BZoO6_APhO6 : 1.1952e-11 ; -{2657.} BZo_RO2_O7 + C10H17O7O2 = BZoO6_APhO8 : 2.1439e-11 ; -{2658.} BZo_RO2_O7 + APINAO2 = BZoO6_AP01 : 4.0831e-12 ; -{2659.} BZo_RO2_O7 + APINBO2 = BZoO6_AP02 : 4.0831e-12 ; -{2660.} BZo_RO2_O7 + APINCO2 = BZoO6_AP03 : 4.0831e-12 ; -{2661.} BZo_RO2_O7 + C107O2 = BZoO6_AP04 : 4.0831e-12 ; -{2662.} BZo_RO2_O7 + C109O2 = BZoO6_AP05 : 4.0831e-12 ; -{2663.} BZo_RO2_O7 + C106O2 = BZoO6_AP06 : 4.0831e-12 ; -{2664.} BZo_RO2_O7 + C920CO3 = BZoO6_AP07 : 4.0831e-12 ; -{2665.} BZo_RO2_O7 + C108O2 = BZoO6_AP08 : 4.0831e-12 ; -{2666.} BZo_RO2_O7 + PINALO2 = BZoO6_AP09 : 4.0831e-12 ; -{2667.} BZo_RO2_O7 + C96CO3 = BZoO6_AP10 : 4.0831e-12 ; -{2668.} BZo_RO2_O7 + NAPINAO2 = BZoO6_AP11N : 4.0831e-12 ; -{2669.} BZo_RO2_O7 + NAPINBO2 = BZoO6_AP12N : 4.0831e-12 ; -{2670.} BZo_RO2_O7 + NC102O2 = BZoO6_AP13N : 1.7356e-11 ; -{2671.} BZo_RO2_O7 + NC101O2 = BZoO6_AP14N : 1.1952e-11 ; -{2672.} BZo_RO2_O7 + C96O2 = BZoO6_AP15 : 4.0831e-12 ; -{2673.} BZo_RO2_O7 + C89CO3 = BZoO6_AP16 : 4.0831e-12 ; -{2674.} BZo_RO2_O7 + C920O2 = BZoO6_AP17 : 4.0831e-12 ; -{2675.} BZo_RO2_O7 + C97O2 = BZoO6_AP18 : 4.0831e-12 ; -{2676.} BZo_RO2_O7 + C85CO3 = BZoO6_AP19 : 4.0831e-12 ; -{2677.} BZo_RO2_O7 + C811CO3 = BZoO6_AP20 : 4.0831e-12 ; -{2678.} BZo_RO2_O7 + C921O2 = BZoO6_AP21 : 4.0831e-12 ; -{2679.} BZo_RO2_O7 + C98O2 = BZoO6_AP22 : 4.0831e-12 ; -{2680.} BZo_RO2_O7 + C922O2 = BZoO6_AP23 : 4.0831e-12 ; -{2681.} BZo_RO2_O7 + C85O2 = BZoO6_AP24 : 4.0831e-12 ; -{2682.} BZo_RO2_O7 + C89O2 = BZoO6_AP25 : 4.0831e-12 ; -{2683.} BZo_RO2_O7 + C86O2 = BZoO6_AP26 : 4.0831e-12 ; -{2684.} BZo_RO2_O7 + C811O2 = BZoO6_AP27 : 4.0831e-12 ; -{2685.} BZo_RO2_O7 + C810O2 = BZoO6_AP28 : 4.0831e-12 ; -{2686.} BZo_RO2_O7 + C812O2 = BZoO6_AP29 : 4.0831e-12 ; -{2687.} BZo_RO2_O7 + C813O2 = BZoO6_AP30 : 4.0831e-12 ; -{2688.} BZo_RO2_O7 + C721CO3 = BZoO6_AP31 : 4.0831e-12 ; -# inter-VOC ROOR formation: BZo_RO2_O9 -{2689.} BZo_RO2_O9 + C10H15O2O2 = BZoO8_APoO3 : 6.2242e-12 ; -{2690.} BZo_RO2_O9 + C10H15O4O2 = BZoO8_APoO5 : 6.2242e-12 ; -{2691.} BZo_RO2_O9 + C10H15O6O2 = BZoO8_APoO7 : 2.6457e-11 ; -{2692.} BZo_RO2_O9 + C10H15O8O2 = BZoO8_APoO9 : 3.7895e-11 ; -{2693.} BZo_RO2_O9 + C10H15O10O2 = BZoO8_APoO11 : 4.4012e-11 ; -{2694.} BZo_RO2_O9 + C10H15O12O2 = BZoO8_APoO13 : 4.4012e-11 ; -{2695.} BZo_RO2_O9 + C10H15O3O2 = BZoO8_APoO4 : 6.2242e-12 ; -{2696.} BZo_RO2_O9 + C10H15O5O2 = BZoO8_APoO6 : 1.8219e-11 ; -{2697.} BZo_RO2_O9 + C10H15O7O2 = BZoO8_APoO8 : 3.268e-11 ; -{2698.} BZo_RO2_O9 + C10H15O9O2 = BZoO8_APoO10 : 4.2475e-11 ; -{2699.} BZo_RO2_O9 + C10H15O11O2 = BZoO8_APoO12 : 4.4012e-11 ; -{2700.} BZo_RO2_O9 + C10H17O4O2 = BZoO8_APhO5 : 6.2242e-12 ; -{2701.} BZo_RO2_O9 + C10H17O6O2 = BZoO8_APhO7 : 2.6457e-11 ; -{2702.} BZo_RO2_O9 + C10H17O8O2 = BZoO8_APhO9 : 3.7895e-11 ; -{2703.} BZo_RO2_O9 + C10H17O3O2 = BZoO8_APhO4 : 6.2242e-12 ; -{2704.} BZo_RO2_O9 + C10H17O5O2 = BZoO8_APhO6 : 1.8219e-11 ; -{2705.} BZo_RO2_O9 + C10H17O7O2 = BZoO8_APhO8 : 3.268e-11 ; -{2706.} BZo_RO2_O9 + APINAO2 = BZoO8_AP01 : 6.2242e-12 ; -{2707.} BZo_RO2_O9 + APINBO2 = BZoO8_AP02 : 6.2242e-12 ; -{2708.} BZo_RO2_O9 + APINCO2 = BZoO8_AP03 : 6.2242e-12 ; -{2709.} BZo_RO2_O9 + C107O2 = BZoO8_AP04 : 6.2242e-12 ; -{2710.} BZo_RO2_O9 + C109O2 = BZoO8_AP05 : 6.2242e-12 ; -{2711.} BZo_RO2_O9 + C106O2 = BZoO8_AP06 : 6.2242e-12 ; -{2712.} BZo_RO2_O9 + C920CO3 = BZoO8_AP07 : 6.2242e-12 ; -{2713.} BZo_RO2_O9 + C108O2 = BZoO8_AP08 : 6.2242e-12 ; -{2714.} BZo_RO2_O9 + PINALO2 = BZoO8_AP09 : 6.2242e-12 ; -{2715.} BZo_RO2_O9 + C96CO3 = BZoO8_AP10 : 6.2242e-12 ; -{2716.} BZo_RO2_O9 + NAPINAO2 = BZoO8_AP11N : 6.2242e-12 ; -{2717.} BZo_RO2_O9 + NAPINBO2 = BZoO8_AP12N : 6.2242e-12 ; -{2718.} BZo_RO2_O9 + NC102O2 = BZoO8_AP13N : 2.6457e-11 ; -{2719.} BZo_RO2_O9 + NC101O2 = BZoO8_AP14N : 1.8219e-11 ; -{2720.} BZo_RO2_O9 + C96O2 = BZoO8_AP15 : 6.2242e-12 ; -{2721.} BZo_RO2_O9 + C89CO3 = BZoO8_AP16 : 6.2242e-12 ; -{2722.} BZo_RO2_O9 + C920O2 = BZoO8_AP17 : 6.2242e-12 ; -{2723.} BZo_RO2_O9 + C97O2 = BZoO8_AP18 : 6.2242e-12 ; -{2724.} BZo_RO2_O9 + C85CO3 = BZoO8_AP19 : 6.2242e-12 ; -{2725.} BZo_RO2_O9 + C811CO3 = BZoO8_AP20 : 6.2242e-12 ; -{2726.} BZo_RO2_O9 + C921O2 = BZoO8_AP21 : 6.2242e-12 ; -{2727.} BZo_RO2_O9 + C98O2 = BZoO8_AP22 : 6.2242e-12 ; -{2728.} BZo_RO2_O9 + C922O2 = BZoO8_AP23 : 6.2242e-12 ; -{2729.} BZo_RO2_O9 + C85O2 = BZoO8_AP24 : 6.2242e-12 ; -{2730.} BZo_RO2_O9 + C89O2 = BZoO8_AP25 : 6.2242e-12 ; -{2731.} BZo_RO2_O9 + C86O2 = BZoO8_AP26 : 6.2242e-12 ; -{2732.} BZo_RO2_O9 + C811O2 = BZoO8_AP27 : 6.2242e-12 ; -{2733.} BZo_RO2_O9 + C810O2 = BZoO8_AP28 : 6.2242e-12 ; -{2734.} BZo_RO2_O9 + C812O2 = BZoO8_AP29 : 6.2242e-12 ; -{2735.} BZo_RO2_O9 + C813O2 = BZoO8_AP30 : 6.2242e-12 ; -{2736.} BZo_RO2_O9 + C721CO3 = BZoO8_AP31 : 6.2242e-12 ; -# inter-VOC ROOR formation: BZo_RO2_O11 -{2737.} BZo_RO2_O11 + C10H15O2O2 = BZoO10_APoO3 : 6.3246e-12 ; -{2738.} BZo_RO2_O11 + C10H15O4O2 = BZoO10_APoO5 : 6.3246e-12 ; -{2739.} BZo_RO2_O11 + C10H15O6O2 = BZoO10_APoO7 : 2.6884e-11 ; -{2740.} BZo_RO2_O11 + C10H15O8O2 = BZoO10_APoO9 : 3.8506e-11 ; -{2741.} BZo_RO2_O11 + C10H15O10O2 = BZoO10_APoO11 : 4.4721e-11 ; -{2742.} BZo_RO2_O11 + C10H15O12O2 = BZoO10_APoO13 : 4.4721e-11 ; -{2743.} BZo_RO2_O11 + C10H15O3O2 = BZoO10_APoO4 : 6.3246e-12 ; -{2744.} BZo_RO2_O11 + C10H15O5O2 = BZoO10_APoO6 : 1.8513e-11 ; -{2745.} BZo_RO2_O11 + C10H15O7O2 = BZoO10_APoO8 : 3.3207e-11 ; -{2746.} BZo_RO2_O11 + C10H15O9O2 = BZoO10_APoO10 : 4.3159e-11 ; -{2747.} BZo_RO2_O11 + C10H15O11O2 = BZoO10_APoO12 : 4.4721e-11 ; -{2748.} BZo_RO2_O11 + C10H17O4O2 = BZoO10_APhO5 : 6.3246e-12 ; -{2749.} BZo_RO2_O11 + C10H17O6O2 = BZoO10_APhO7 : 2.6884e-11 ; -{2750.} BZo_RO2_O11 + C10H17O8O2 = BZoO10_APhO9 : 3.8506e-11 ; -{2751.} BZo_RO2_O11 + C10H17O3O2 = BZoO10_APhO4 : 6.3246e-12 ; -{2752.} BZo_RO2_O11 + C10H17O5O2 = BZoO10_APhO6 : 1.8513e-11 ; -{2753.} BZo_RO2_O11 + C10H17O7O2 = BZoO10_APhO8 : 3.3207e-11 ; -{2754.} BZo_RO2_O11 + APINAO2 = BZoO10_AP01 : 6.3246e-12 ; -{2755.} BZo_RO2_O11 + APINBO2 = BZoO10_AP02 : 6.3246e-12 ; -{2756.} BZo_RO2_O11 + APINCO2 = BZoO10_AP03 : 6.3246e-12 ; -{2757.} BZo_RO2_O11 + C107O2 = BZoO10_AP04 : 6.3246e-12 ; -{2758.} BZo_RO2_O11 + C109O2 = BZoO10_AP05 : 6.3246e-12 ; -{2759.} BZo_RO2_O11 + C106O2 = BZoO10_AP06 : 6.3246e-12 ; -{2760.} BZo_RO2_O11 + C920CO3 = BZoO10_AP07 : 6.3246e-12 ; -{2761.} BZo_RO2_O11 + C108O2 = BZoO10_AP08 : 6.3246e-12 ; -{2762.} BZo_RO2_O11 + PINALO2 = BZoO10_AP09 : 6.3246e-12 ; -{2763.} BZo_RO2_O11 + C96CO3 = BZoO10_AP10 : 6.3246e-12 ; -{2764.} BZo_RO2_O11 + NAPINAO2 = BZoO10_AP11N : 6.3246e-12 ; -{2765.} BZo_RO2_O11 + NAPINBO2 = BZoO10_AP12N : 6.3246e-12 ; -{2766.} BZo_RO2_O11 + NC102O2 = BZoO10_AP13N : 2.6884e-11 ; -{2767.} BZo_RO2_O11 + NC101O2 = BZoO10_AP14N : 1.8513e-11 ; -{2768.} BZo_RO2_O11 + C96O2 = BZoO10_AP15 : 6.3246e-12 ; -{2769.} BZo_RO2_O11 + C89CO3 = BZoO10_AP16 : 6.3246e-12 ; -{2770.} BZo_RO2_O11 + C920O2 = BZoO10_AP17 : 6.3246e-12 ; -{2771.} BZo_RO2_O11 + C97O2 = BZoO10_AP18 : 6.3246e-12 ; -{2772.} BZo_RO2_O11 + C85CO3 = BZoO10_AP19 : 6.3246e-12 ; -{2773.} BZo_RO2_O11 + C811CO3 = BZoO10_AP20 : 6.3246e-12 ; -{2774.} BZo_RO2_O11 + C921O2 = BZoO10_AP21 : 6.3246e-12 ; -{2775.} BZo_RO2_O11 + C98O2 = BZoO10_AP22 : 6.3246e-12 ; -{2776.} BZo_RO2_O11 + C922O2 = BZoO10_AP23 : 6.3246e-12 ; -{2777.} BZo_RO2_O11 + C85O2 = BZoO10_AP24 : 6.3246e-12 ; -{2778.} BZo_RO2_O11 + C89O2 = BZoO10_AP25 : 6.3246e-12 ; -{2779.} BZo_RO2_O11 + C86O2 = BZoO10_AP26 : 6.3246e-12 ; -{2780.} BZo_RO2_O11 + C811O2 = BZoO10_AP27 : 6.3246e-12 ; -{2781.} BZo_RO2_O11 + C810O2 = BZoO10_AP28 : 6.3246e-12 ; -{2782.} BZo_RO2_O11 + C812O2 = BZoO10_AP29 : 6.3246e-12 ; -{2783.} BZo_RO2_O11 + C813O2 = BZoO10_AP30 : 6.3246e-12 ; -{2784.} BZo_RO2_O11 + C721CO3 = BZoO10_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O6 -{2785.} BZeo_RO2_O6 + C10H15O2O2 = BZeoO5_APoO3 : 2.3743e-12 ; -{2786.} BZeo_RO2_O6 + C10H15O4O2 = BZeoO5_APoO5 : 2.3743e-12 ; -{2787.} BZeo_RO2_O6 + C10H15O6O2 = BZeoO5_APoO7 : 1.0092e-11 ; -{2788.} BZeo_RO2_O6 + C10H15O8O2 = BZeoO5_APoO9 : 1.4456e-11 ; -{2789.} BZeo_RO2_O6 + C10H15O10O2 = BZeoO5_APoO11 : 1.6789e-11 ; -{2790.} BZeo_RO2_O6 + C10H15O12O2 = BZeoO5_APoO13 : 1.6789e-11 ; -{2791.} BZeo_RO2_O6 + C10H15O3O2 = BZeoO5_APoO4 : 2.3743e-12 ; -{2792.} BZeo_RO2_O6 + C10H15O5O2 = BZeoO5_APoO6 : 6.9499e-12 ; -{2793.} BZeo_RO2_O6 + C10H15O7O2 = BZeoO5_APoO8 : 1.2466e-11 ; -{2794.} BZeo_RO2_O6 + C10H15O9O2 = BZeoO5_APoO10 : 1.6202e-11 ; -{2795.} BZeo_RO2_O6 + C10H15O11O2 = BZeoO5_APoO12 : 1.6789e-11 ; -{2796.} BZeo_RO2_O6 + C10H17O4O2 = BZeoO5_APhO5 : 2.3743e-12 ; -{2797.} BZeo_RO2_O6 + C10H17O6O2 = BZeoO5_APhO7 : 1.0092e-11 ; -{2798.} BZeo_RO2_O6 + C10H17O8O2 = BZeoO5_APhO9 : 1.4456e-11 ; -{2799.} BZeo_RO2_O6 + C10H17O3O2 = BZeoO5_APhO4 : 2.3743e-12 ; -{2800.} BZeo_RO2_O6 + C10H17O5O2 = BZeoO5_APhO6 : 6.9499e-12 ; -{2801.} BZeo_RO2_O6 + C10H17O7O2 = BZeoO5_APhO8 : 1.2466e-11 ; -{2802.} BZeo_RO2_O6 + APINAO2 = BZeoO5_AP01 : 2.3743e-12 ; -{2803.} BZeo_RO2_O6 + APINBO2 = BZeoO5_AP02 : 2.3743e-12 ; -{2804.} BZeo_RO2_O6 + APINCO2 = BZeoO5_AP03 : 2.3743e-12 ; -{2805.} BZeo_RO2_O6 + C107O2 = BZeoO5_AP04 : 2.3743e-12 ; -{2806.} BZeo_RO2_O6 + C109O2 = BZeoO5_AP05 : 2.3743e-12 ; -{2807.} BZeo_RO2_O6 + C106O2 = BZeoO5_AP06 : 2.3743e-12 ; -{2808.} BZeo_RO2_O6 + C920CO3 = BZeoO5_AP07 : 2.3743e-12 ; -{2809.} BZeo_RO2_O6 + C108O2 = BZeoO5_AP08 : 2.3743e-12 ; -{2810.} BZeo_RO2_O6 + PINALO2 = BZeoO5_AP09 : 2.3743e-12 ; -{2811.} BZeo_RO2_O6 + C96CO3 = BZeoO5_AP10 : 2.3743e-12 ; -{2812.} BZeo_RO2_O6 + NAPINAO2 = BZeoO5_AP11N : 2.3743e-12 ; -{2813.} BZeo_RO2_O6 + NAPINBO2 = BZeoO5_AP12N : 2.3743e-12 ; -{2814.} BZeo_RO2_O6 + NC102O2 = BZeoO5_AP13N : 1.0092e-11 ; -{2815.} BZeo_RO2_O6 + NC101O2 = BZeoO5_AP14N : 6.9499e-12 ; -{2816.} BZeo_RO2_O6 + C96O2 = BZeoO5_AP15 : 2.3743e-12 ; -{2817.} BZeo_RO2_O6 + C89CO3 = BZeoO5_AP16 : 2.3743e-12 ; -{2818.} BZeo_RO2_O6 + C920O2 = BZeoO5_AP17 : 2.3743e-12 ; -{2819.} BZeo_RO2_O6 + C97O2 = BZeoO5_AP18 : 2.3743e-12 ; -{2820.} BZeo_RO2_O6 + C85CO3 = BZeoO5_AP19 : 2.3743e-12 ; -{2821.} BZeo_RO2_O6 + C811CO3 = BZeoO5_AP20 : 2.3743e-12 ; -{2822.} BZeo_RO2_O6 + C921O2 = BZeoO5_AP21 : 2.3743e-12 ; -{2823.} BZeo_RO2_O6 + C98O2 = BZeoO5_AP22 : 2.3743e-12 ; -{2824.} BZeo_RO2_O6 + C922O2 = BZeoO5_AP23 : 2.3743e-12 ; -{2825.} BZeo_RO2_O6 + C85O2 = BZeoO5_AP24 : 2.3743e-12 ; -{2826.} BZeo_RO2_O6 + C89O2 = BZeoO5_AP25 : 2.3743e-12 ; -{2827.} BZeo_RO2_O6 + C86O2 = BZeoO5_AP26 : 2.3743e-12 ; -{2828.} BZeo_RO2_O6 + C811O2 = BZeoO5_AP27 : 2.3743e-12 ; -{2829.} BZeo_RO2_O6 + C810O2 = BZeoO5_AP28 : 2.3743e-12 ; -{2830.} BZeo_RO2_O6 + C812O2 = BZeoO5_AP29 : 2.3743e-12 ; -{2831.} BZeo_RO2_O6 + C813O2 = BZeoO5_AP30 : 2.3743e-12 ; -{2832.} BZeo_RO2_O6 + C721CO3 = BZeoO5_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O8 -{2833.} BZeo_RO2_O8 + C10H15O2O2 = BZeoO7_APoO3 : 5.2637e-12 ; -{2834.} BZeo_RO2_O8 + C10H15O4O2 = BZeoO7_APoO5 : 5.2637e-12 ; -{2835.} BZeo_RO2_O8 + C10H15O6O2 = BZeoO7_APoO7 : 2.2374e-11 ; -{2836.} BZeo_RO2_O8 + C10H15O8O2 = BZeoO7_APoO9 : 3.2047e-11 ; -{2837.} BZeo_RO2_O8 + C10H15O10O2 = BZeoO7_APoO11 : 3.722e-11 ; -{2838.} BZeo_RO2_O8 + C10H15O12O2 = BZeoO7_APoO13 : 3.722e-11 ; -{2839.} BZeo_RO2_O8 + C10H15O3O2 = BZeoO7_APoO4 : 5.2637e-12 ; -{2840.} BZeo_RO2_O8 + C10H15O5O2 = BZeoO7_APoO6 : 1.5408e-11 ; -{2841.} BZeo_RO2_O8 + C10H15O7O2 = BZeoO7_APoO8 : 2.7637e-11 ; -{2842.} BZeo_RO2_O8 + C10H15O9O2 = BZeoO7_APoO10 : 3.592e-11 ; -{2843.} BZeo_RO2_O8 + C10H15O11O2 = BZeoO7_APoO12 : 3.722e-11 ; -{2844.} BZeo_RO2_O8 + C10H17O4O2 = BZeoO7_APhO5 : 5.2637e-12 ; -{2845.} BZeo_RO2_O8 + C10H17O6O2 = BZeoO7_APhO7 : 2.2374e-11 ; -{2846.} BZeo_RO2_O8 + C10H17O8O2 = BZeoO7_APhO9 : 3.2047e-11 ; -{2847.} BZeo_RO2_O8 + C10H17O3O2 = BZeoO7_APhO4 : 5.2637e-12 ; -{2848.} BZeo_RO2_O8 + C10H17O5O2 = BZeoO7_APhO6 : 1.5408e-11 ; -{2849.} BZeo_RO2_O8 + C10H17O7O2 = BZeoO7_APhO8 : 2.7637e-11 ; -{2850.} BZeo_RO2_O8 + APINAO2 = BZeoO7_AP01 : 5.2637e-12 ; -{2851.} BZeo_RO2_O8 + APINBO2 = BZeoO7_AP02 : 5.2637e-12 ; -{2852.} BZeo_RO2_O8 + APINCO2 = BZeoO7_AP03 : 5.2637e-12 ; -{2853.} BZeo_RO2_O8 + C107O2 = BZeoO7_AP04 : 5.2637e-12 ; -{2854.} BZeo_RO2_O8 + C109O2 = BZeoO7_AP05 : 5.2637e-12 ; -{2855.} BZeo_RO2_O8 + C106O2 = BZeoO7_AP06 : 5.2637e-12 ; -{2856.} BZeo_RO2_O8 + C920CO3 = BZeoO7_AP07 : 5.2637e-12 ; -{2857.} BZeo_RO2_O8 + C108O2 = BZeoO7_AP08 : 5.2637e-12 ; -{2858.} BZeo_RO2_O8 + PINALO2 = BZeoO7_AP09 : 5.2637e-12 ; -{2859.} BZeo_RO2_O8 + C96CO3 = BZeoO7_AP10 : 5.2637e-12 ; -{2860.} BZeo_RO2_O8 + NAPINAO2 = BZeoO7_AP11N : 5.2637e-12 ; -{2861.} BZeo_RO2_O8 + NAPINBO2 = BZeoO7_AP12N : 5.2637e-12 ; -{2862.} BZeo_RO2_O8 + NC102O2 = BZeoO7_AP13N : 2.2374e-11 ; -{2863.} BZeo_RO2_O8 + NC101O2 = BZeoO7_AP14N : 1.5408e-11 ; -{2864.} BZeo_RO2_O8 + C96O2 = BZeoO7_AP15 : 5.2637e-12 ; -{2865.} BZeo_RO2_O8 + C89CO3 = BZeoO7_AP16 : 5.2637e-12 ; -{2866.} BZeo_RO2_O8 + C920O2 = BZeoO7_AP17 : 5.2637e-12 ; -{2867.} BZeo_RO2_O8 + C97O2 = BZeoO7_AP18 : 5.2637e-12 ; -{2868.} BZeo_RO2_O8 + C85CO3 = BZeoO7_AP19 : 5.2637e-12 ; -{2869.} BZeo_RO2_O8 + C811CO3 = BZeoO7_AP20 : 5.2637e-12 ; -{2870.} BZeo_RO2_O8 + C921O2 = BZeoO7_AP21 : 5.2637e-12 ; -{2871.} BZeo_RO2_O8 + C98O2 = BZeoO7_AP22 : 5.2637e-12 ; -{2872.} BZeo_RO2_O8 + C922O2 = BZeoO7_AP23 : 5.2637e-12 ; -{2873.} BZeo_RO2_O8 + C85O2 = BZeoO7_AP24 : 5.2637e-12 ; -{2874.} BZeo_RO2_O8 + C89O2 = BZeoO7_AP25 : 5.2637e-12 ; -{2875.} BZeo_RO2_O8 + C86O2 = BZeoO7_AP26 : 5.2637e-12 ; -{2876.} BZeo_RO2_O8 + C811O2 = BZeoO7_AP27 : 5.2637e-12 ; -{2877.} BZeo_RO2_O8 + C810O2 = BZeoO7_AP28 : 5.2637e-12 ; -{2878.} BZeo_RO2_O8 + C812O2 = BZeoO7_AP29 : 5.2637e-12 ; -{2879.} BZeo_RO2_O8 + C813O2 = BZeoO7_AP30 : 5.2637e-12 ; -{2880.} BZeo_RO2_O8 + C721CO3 = BZeoO7_AP31 : 5.2637e-12 ; -# inter-VOC ROOR formation: BZeo_RO2_O10 -{2881.} BZeo_RO2_O10 + C10H15O2O2 = BZeoO9_APoO3 : 6.3246e-12 ; -{2882.} BZeo_RO2_O10 + C10H15O4O2 = BZeoO9_APoO5 : 6.3246e-12 ; -{2883.} BZeo_RO2_O10 + C10H15O6O2 = BZeoO9_APoO7 : 2.6884e-11 ; -{2884.} BZeo_RO2_O10 + C10H15O8O2 = BZeoO9_APoO9 : 3.8506e-11 ; -{2885.} BZeo_RO2_O10 + C10H15O10O2 = BZeoO9_APoO11 : 4.4721e-11 ; -{2886.} BZeo_RO2_O10 + C10H15O12O2 = BZeoO9_APoO13 : 4.4721e-11 ; -{2887.} BZeo_RO2_O10 + C10H15O3O2 = BZeoO9_APoO4 : 6.3246e-12 ; -{2888.} BZeo_RO2_O10 + C10H15O5O2 = BZeoO9_APoO6 : 1.8513e-11 ; -{2889.} BZeo_RO2_O10 + C10H15O7O2 = BZeoO9_APoO8 : 3.3207e-11 ; -{2890.} BZeo_RO2_O10 + C10H15O9O2 = BZeoO9_APoO10 : 4.3159e-11 ; -{2891.} BZeo_RO2_O10 + C10H15O11O2 = BZeoO9_APoO12 : 4.4721e-11 ; -{2892.} BZeo_RO2_O10 + C10H17O4O2 = BZeoO9_APhO5 : 6.3246e-12 ; -{2893.} BZeo_RO2_O10 + C10H17O6O2 = BZeoO9_APhO7 : 2.6884e-11 ; -{2894.} BZeo_RO2_O10 + C10H17O8O2 = BZeoO9_APhO9 : 3.8506e-11 ; -{2895.} BZeo_RO2_O10 + C10H17O3O2 = BZeoO9_APhO4 : 6.3246e-12 ; -{2896.} BZeo_RO2_O10 + C10H17O5O2 = BZeoO9_APhO6 : 1.8513e-11 ; -{2897.} BZeo_RO2_O10 + C10H17O7O2 = BZeoO9_APhO8 : 3.3207e-11 ; -{2898.} BZeo_RO2_O10 + APINAO2 = BZeoO9_AP01 : 6.3246e-12 ; -{2899.} BZeo_RO2_O10 + APINBO2 = BZeoO9_AP02 : 6.3246e-12 ; -{2900.} BZeo_RO2_O10 + APINCO2 = BZeoO9_AP03 : 6.3246e-12 ; -{2901.} BZeo_RO2_O10 + C107O2 = BZeoO9_AP04 : 6.3246e-12 ; -{2902.} BZeo_RO2_O10 + C109O2 = BZeoO9_AP05 : 6.3246e-12 ; -{2903.} BZeo_RO2_O10 + C106O2 = BZeoO9_AP06 : 6.3246e-12 ; -{2904.} BZeo_RO2_O10 + C920CO3 = BZeoO9_AP07 : 6.3246e-12 ; -{2905.} BZeo_RO2_O10 + C108O2 = BZeoO9_AP08 : 6.3246e-12 ; -{2906.} BZeo_RO2_O10 + PINALO2 = BZeoO9_AP09 : 6.3246e-12 ; -{2907.} BZeo_RO2_O10 + C96CO3 = BZeoO9_AP10 : 6.3246e-12 ; -{2908.} BZeo_RO2_O10 + NAPINAO2 = BZeoO9_AP11N : 6.3246e-12 ; -{2909.} BZeo_RO2_O10 + NAPINBO2 = BZeoO9_AP12N : 6.3246e-12 ; -{2910.} BZeo_RO2_O10 + NC102O2 = BZeoO9_AP13N : 2.6884e-11 ; -{2911.} BZeo_RO2_O10 + NC101O2 = BZeoO9_AP14N : 1.8513e-11 ; -{2912.} BZeo_RO2_O10 + C96O2 = BZeoO9_AP15 : 6.3246e-12 ; -{2913.} BZeo_RO2_O10 + C89CO3 = BZeoO9_AP16 : 6.3246e-12 ; -{2914.} BZeo_RO2_O10 + C920O2 = BZeoO9_AP17 : 6.3246e-12 ; -{2915.} BZeo_RO2_O10 + C97O2 = BZeoO9_AP18 : 6.3246e-12 ; -{2916.} BZeo_RO2_O10 + C85CO3 = BZeoO9_AP19 : 6.3246e-12 ; -{2917.} BZeo_RO2_O10 + C811CO3 = BZeoO9_AP20 : 6.3246e-12 ; -{2918.} BZeo_RO2_O10 + C921O2 = BZeoO9_AP21 : 6.3246e-12 ; -{2919.} BZeo_RO2_O10 + C98O2 = BZeoO9_AP22 : 6.3246e-12 ; -{2920.} BZeo_RO2_O10 + C922O2 = BZeoO9_AP23 : 6.3246e-12 ; -{2921.} BZeo_RO2_O10 + C85O2 = BZeoO9_AP24 : 6.3246e-12 ; -{2922.} BZeo_RO2_O10 + C89O2 = BZeoO9_AP25 : 6.3246e-12 ; -{2923.} BZeo_RO2_O10 + C86O2 = BZeoO9_AP26 : 6.3246e-12 ; -{2924.} BZeo_RO2_O10 + C811O2 = BZeoO9_AP27 : 6.3246e-12 ; -{2925.} BZeo_RO2_O10 + C810O2 = BZeoO9_AP28 : 6.3246e-12 ; -{2926.} BZeo_RO2_O10 + C812O2 = BZeoO9_AP29 : 6.3246e-12 ; -{2927.} BZeo_RO2_O10 + C813O2 = BZeoO9_AP30 : 6.3246e-12 ; -{2928.} BZeo_RO2_O10 + C721CO3 = BZeoO9_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: C5_RO2_O6 -{2929.} C5_RO2_O6 + C10H15O2O2 = C5eO5_APoO3 : 3.4641e-13 ; -{2930.} C5_RO2_O6 + C10H15O4O2 = C5eO5_APoO5 : 3.4641e-13 ; -{2931.} C5_RO2_O6 + C10H15O6O2 = C5eO5_APoO7 : 1.4725e-12 ; -{2932.} C5_RO2_O6 + C10H15O8O2 = C5eO5_APoO9 : 2.1091e-12 ; -{2933.} C5_RO2_O6 + C10H15O10O2 = C5eO5_APoO11 : 2.4495e-12 ; -{2934.} C5_RO2_O6 + C10H15O12O2 = C5eO5_APoO13 : 2.4495e-12 ; -{2935.} C5_RO2_O6 + C10H15O3O2 = C5eO5_APoO4 : 3.4641e-13 ; -{2936.} C5_RO2_O6 + C10H15O5O2 = C5eO5_APoO6 : 1.014e-12 ; -{2937.} C5_RO2_O6 + C10H15O7O2 = C5eO5_APoO8 : 1.8188e-12 ; -{2938.} C5_RO2_O6 + C10H15O9O2 = C5eO5_APoO10 : 2.3639e-12 ; -{2939.} C5_RO2_O6 + C10H15O11O2 = C5eO5_APoO12 : 2.4495e-12 ; -{2940.} C5_RO2_O6 + C10H17O4O2 = C5eO5_APhO5 : 3.4641e-13 ; -{2941.} C5_RO2_O6 + C10H17O6O2 = C5eO5_APhO7 : 1.4725e-12 ; -{2942.} C5_RO2_O6 + C10H17O8O2 = C5eO5_APhO9 : 2.1091e-12 ; -{2943.} C5_RO2_O6 + C10H17O3O2 = C5eO5_APhO4 : 3.4641e-13 ; -{2944.} C5_RO2_O6 + C10H17O5O2 = C5eO5_APhO6 : 1.014e-12 ; -{2945.} C5_RO2_O6 + C10H17O7O2 = C5eO5_APhO8 : 1.8188e-12 ; -{2946.} C5_RO2_O6 + APINAO2 = C5eO5_AP01 : 3.4641e-13 ; -{2947.} C5_RO2_O6 + APINBO2 = C5eO5_AP02 : 3.4641e-13 ; -{2948.} C5_RO2_O6 + APINCO2 = C5eO5_AP03 : 3.4641e-13 ; -{2949.} C5_RO2_O6 + C107O2 = C5eO5_AP04 : 3.4641e-13 ; -{2950.} C5_RO2_O6 + C109O2 = C5eO5_AP05 : 3.4641e-13 ; -{2951.} C5_RO2_O6 + C106O2 = C5eO5_AP06 : 3.4641e-13 ; -{2952.} C5_RO2_O6 + C920CO3 = C5eO5_AP07 : 3.4641e-13 ; -{2953.} C5_RO2_O6 + C108O2 = C5eO5_AP08 : 3.4641e-13 ; -{2954.} C5_RO2_O6 + PINALO2 = C5eO5_AP09 : 3.4641e-13 ; -{2955.} C5_RO2_O6 + C96CO3 = C5eO5_AP10 : 3.4641e-13 ; -{2956.} C5_RO2_O6 + NAPINAO2 = C5eO5_AP11N : 3.4641e-13 ; -{2957.} C5_RO2_O6 + NAPINBO2 = C5eO5_AP12N : 3.4641e-13 ; -{2958.} C5_RO2_O6 + NC102O2 = C5eO5_AP13N : 1.4725e-12 ; -{2959.} C5_RO2_O6 + NC101O2 = C5eO5_AP14N : 1.014e-12 ; -{2960.} C5_RO2_O6 + C96O2 = C5eO5_AP15 : 3.4641e-13 ; -{2961.} C5_RO2_O6 + C89CO3 = C5eO5_AP16 : 3.4641e-13 ; -{2962.} C5_RO2_O6 + C920O2 = C5eO5_AP17 : 3.4641e-13 ; -{2963.} C5_RO2_O6 + C97O2 = C5eO5_AP18 : 3.4641e-13 ; -{2964.} C5_RO2_O6 + C85CO3 = C5eO5_AP19 : 3.4641e-13 ; -{2965.} C5_RO2_O6 + C811CO3 = C5eO5_AP20 : 3.4641e-13 ; -{2966.} C5_RO2_O6 + C921O2 = C5eO5_AP21 : 3.4641e-13 ; -{2967.} C5_RO2_O6 + C98O2 = C5eO5_AP22 : 3.4641e-13 ; -{2968.} C5_RO2_O6 + C922O2 = C5eO5_AP23 : 3.4641e-13 ; -{2969.} C5_RO2_O6 + C85O2 = C5eO5_AP24 : 3.4641e-13 ; -{2970.} C5_RO2_O6 + C89O2 = C5eO5_AP25 : 3.4641e-13 ; -{2971.} C5_RO2_O6 + C86O2 = C5eO5_AP26 : 3.4641e-13 ; -{2972.} C5_RO2_O6 + C811O2 = C5eO5_AP27 : 3.4641e-13 ; -{2973.} C5_RO2_O6 + C810O2 = C5eO5_AP28 : 3.4641e-13 ; -{2974.} C5_RO2_O6 + C812O2 = C5eO5_AP29 : 3.4641e-13 ; -{2975.} C5_RO2_O6 + C813O2 = C5eO5_AP30 : 3.4641e-13 ; -{2976.} C5_RO2_O6 + C721CO3 = C5eO5_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C5_RO2_O7 -{2977.} C5_RO2_O7 + C10H15O2O2 = C5O6_APoO3 : 2.8976e-12 ; -{2978.} C5_RO2_O7 + C10H15O4O2 = C5O6_APoO5 : 2.8976e-12 ; -{2979.} C5_RO2_O7 + C10H15O6O2 = C5O6_APoO7 : 1.2317e-11 ; -{2980.} C5_RO2_O7 + C10H15O8O2 = C5O6_APoO9 : 1.7641e-11 ; -{2981.} C5_RO2_O7 + C10H15O10O2 = C5O6_APoO11 : 2.0489e-11 ; -{2982.} C5_RO2_O7 + C10H15O12O2 = C5O6_APoO13 : 2.0489e-11 ; -{2983.} C5_RO2_O7 + C10H15O3O2 = C5O6_APoO4 : 2.8976e-12 ; -{2984.} C5_RO2_O7 + C10H15O5O2 = C5O6_APoO6 : 8.4816e-12 ; -{2985.} C5_RO2_O7 + C10H15O7O2 = C5O6_APoO8 : 1.5214e-11 ; -{2986.} C5_RO2_O7 + C10H15O9O2 = C5O6_APoO10 : 1.9773e-11 ; -{2987.} C5_RO2_O7 + C10H15O11O2 = C5O6_APoO12 : 2.0489e-11 ; -{2988.} C5_RO2_O7 + C10H17O4O2 = C5O6_APhO5 : 2.8976e-12 ; -{2989.} C5_RO2_O7 + C10H17O6O2 = C5O6_APhO7 : 1.2317e-11 ; -{2990.} C5_RO2_O7 + C10H17O8O2 = C5O6_APhO9 : 1.7641e-11 ; -{2991.} C5_RO2_O7 + C10H17O3O2 = C5O6_APhO4 : 2.8976e-12 ; -{2992.} C5_RO2_O7 + C10H17O5O2 = C5O6_APhO6 : 8.4816e-12 ; -{2993.} C5_RO2_O7 + C10H17O7O2 = C5O6_APhO8 : 1.5214e-11 ; -{2994.} C5_RO2_O7 + APINAO2 = C5O6_AP01 : 2.8976e-12 ; -{2995.} C5_RO2_O7 + APINBO2 = C5O6_AP02 : 2.8976e-12 ; -{2996.} C5_RO2_O7 + APINCO2 = C5O6_AP03 : 2.8976e-12 ; -{2997.} C5_RO2_O7 + C107O2 = C5O6_AP04 : 2.8976e-12 ; -{2998.} C5_RO2_O7 + C109O2 = C5O6_AP05 : 2.8976e-12 ; -{2999.} C5_RO2_O7 + C106O2 = C5O6_AP06 : 2.8976e-12 ; -{3000.} C5_RO2_O7 + C920CO3 = C5O6_AP07 : 2.8976e-12 ; -{3001.} C5_RO2_O7 + C108O2 = C5O6_AP08 : 2.8976e-12 ; -{3002.} C5_RO2_O7 + PINALO2 = C5O6_AP09 : 2.8976e-12 ; -{3003.} C5_RO2_O7 + C96CO3 = C5O6_AP10 : 2.8976e-12 ; -{3004.} C5_RO2_O7 + NAPINAO2 = C5O6_AP11N : 2.8976e-12 ; -{3005.} C5_RO2_O7 + NAPINBO2 = C5O6_AP12N : 2.8976e-12 ; -{3006.} C5_RO2_O7 + NC102O2 = C5O6_AP13N : 1.2317e-11 ; -{3007.} C5_RO2_O7 + NC101O2 = C5O6_AP14N : 8.4816e-12 ; -{3008.} C5_RO2_O7 + C96O2 = C5O6_AP15 : 2.8976e-12 ; -{3009.} C5_RO2_O7 + C89CO3 = C5O6_AP16 : 2.8976e-12 ; -{3010.} C5_RO2_O7 + C920O2 = C5O6_AP17 : 2.8976e-12 ; -{3011.} C5_RO2_O7 + C97O2 = C5O6_AP18 : 2.8976e-12 ; -{3012.} C5_RO2_O7 + C85CO3 = C5O6_AP19 : 2.8976e-12 ; -{3013.} C5_RO2_O7 + C811CO3 = C5O6_AP20 : 2.8976e-12 ; -{3014.} C5_RO2_O7 + C921O2 = C5O6_AP21 : 2.8976e-12 ; -{3015.} C5_RO2_O7 + C98O2 = C5O6_AP22 : 2.8976e-12 ; -{3016.} C5_RO2_O7 + C922O2 = C5O6_AP23 : 2.8976e-12 ; -{3017.} C5_RO2_O7 + C85O2 = C5O6_AP24 : 2.8976e-12 ; -{3018.} C5_RO2_O7 + C89O2 = C5O6_AP25 : 2.8976e-12 ; -{3019.} C5_RO2_O7 + C86O2 = C5O6_AP26 : 2.8976e-12 ; -{3020.} C5_RO2_O7 + C811O2 = C5O6_AP27 : 2.8976e-12 ; -{3021.} C5_RO2_O7 + C810O2 = C5O6_AP28 : 2.8976e-12 ; -{3022.} C5_RO2_O7 + C812O2 = C5O6_AP29 : 2.8976e-12 ; -{3023.} C5_RO2_O7 + C813O2 = C5O6_AP30 : 2.8976e-12 ; -{3024.} C5_RO2_O7 + C721CO3 = C5O6_AP31 : 2.8976e-12 ; -# inter-VOC ROOR formation: C5_RO2_O8 -{3025.} C5_RO2_O8 + C10H15O2O2 = C5eO7_APoO3 : 4.408e-12 ; -{3026.} C5_RO2_O8 + C10H15O4O2 = C5eO7_APoO5 : 4.408e-12 ; -{3027.} C5_RO2_O8 + C10H15O6O2 = C5eO7_APoO7 : 1.8737e-11 ; -{3028.} C5_RO2_O8 + C10H15O8O2 = C5eO7_APoO9 : 2.6837e-11 ; -{3029.} C5_RO2_O8 + C10H15O10O2 = C5eO7_APoO11 : 3.1169e-11 ; -{3030.} C5_RO2_O8 + C10H15O12O2 = C5eO7_APoO13 : 3.1169e-11 ; -{3031.} C5_RO2_O8 + C10H15O3O2 = C5eO7_APoO4 : 4.408e-12 ; -{3032.} C5_RO2_O8 + C10H15O5O2 = C5eO7_APoO6 : 1.2903e-11 ; -{3033.} C5_RO2_O8 + C10H15O7O2 = C5eO7_APoO8 : 2.3144e-11 ; -{3034.} C5_RO2_O8 + C10H15O9O2 = C5eO7_APoO10 : 3.0081e-11 ; -{3035.} C5_RO2_O8 + C10H15O11O2 = C5eO7_APoO12 : 3.1169e-11 ; -{3036.} C5_RO2_O8 + C10H17O4O2 = C5eO7_APhO5 : 4.408e-12 ; -{3037.} C5_RO2_O8 + C10H17O6O2 = C5eO7_APhO7 : 1.8737e-11 ; -{3038.} C5_RO2_O8 + C10H17O8O2 = C5eO7_APhO9 : 2.6837e-11 ; -{3039.} C5_RO2_O8 + C10H17O3O2 = C5eO7_APhO4 : 4.408e-12 ; -{3040.} C5_RO2_O8 + C10H17O5O2 = C5eO7_APhO6 : 1.2903e-11 ; -{3041.} C5_RO2_O8 + C10H17O7O2 = C5eO7_APhO8 : 2.3144e-11 ; -{3042.} C5_RO2_O8 + APINAO2 = C5eO7_AP01 : 4.408e-12 ; -{3043.} C5_RO2_O8 + APINBO2 = C5eO7_AP02 : 4.408e-12 ; -{3044.} C5_RO2_O8 + APINCO2 = C5eO7_AP03 : 4.408e-12 ; -{3045.} C5_RO2_O8 + C107O2 = C5eO7_AP04 : 4.408e-12 ; -{3046.} C5_RO2_O8 + C109O2 = C5eO7_AP05 : 4.408e-12 ; -{3047.} C5_RO2_O8 + C106O2 = C5eO7_AP06 : 4.408e-12 ; -{3048.} C5_RO2_O8 + C920CO3 = C5eO7_AP07 : 4.408e-12 ; -{3049.} C5_RO2_O8 + C108O2 = C5eO7_AP08 : 4.408e-12 ; -{3050.} C5_RO2_O8 + PINALO2 = C5eO7_AP09 : 4.408e-12 ; -{3051.} C5_RO2_O8 + C96CO3 = C5eO7_AP10 : 4.408e-12 ; -{3052.} C5_RO2_O8 + NAPINAO2 = C5eO7_AP11N : 4.408e-12 ; -{3053.} C5_RO2_O8 + NAPINBO2 = C5eO7_AP12N : 4.408e-12 ; -{3054.} C5_RO2_O8 + NC102O2 = C5eO7_AP13N : 1.8737e-11 ; -{3055.} C5_RO2_O8 + NC101O2 = C5eO7_AP14N : 1.2903e-11 ; -{3056.} C5_RO2_O8 + C96O2 = C5eO7_AP15 : 4.408e-12 ; -{3057.} C5_RO2_O8 + C89CO3 = C5eO7_AP16 : 4.408e-12 ; -{3058.} C5_RO2_O8 + C920O2 = C5eO7_AP17 : 4.408e-12 ; -{3059.} C5_RO2_O8 + C97O2 = C5eO7_AP18 : 4.408e-12 ; -{3060.} C5_RO2_O8 + C85CO3 = C5eO7_AP19 : 4.408e-12 ; -{3061.} C5_RO2_O8 + C811CO3 = C5eO7_AP20 : 4.408e-12 ; -{3062.} C5_RO2_O8 + C921O2 = C5eO7_AP21 : 4.408e-12 ; -{3063.} C5_RO2_O8 + C98O2 = C5eO7_AP22 : 4.408e-12 ; -{3064.} C5_RO2_O8 + C922O2 = C5eO7_AP23 : 4.408e-12 ; -{3065.} C5_RO2_O8 + C85O2 = C5eO7_AP24 : 4.408e-12 ; -{3066.} C5_RO2_O8 + C89O2 = C5eO7_AP25 : 4.408e-12 ; -{3067.} C5_RO2_O8 + C86O2 = C5eO7_AP26 : 4.408e-12 ; -{3068.} C5_RO2_O8 + C811O2 = C5eO7_AP27 : 4.408e-12 ; -{3069.} C5_RO2_O8 + C810O2 = C5eO7_AP28 : 4.408e-12 ; -{3070.} C5_RO2_O8 + C812O2 = C5eO7_AP29 : 4.408e-12 ; -{3071.} C5_RO2_O8 + C813O2 = C5eO7_AP30 : 4.408e-12 ; -{3072.} C5_RO2_O8 + C721CO3 = C5eO7_AP31 : 4.408e-12 ; -# inter-VOC ROOR formation: C5_RO2_O9 -{3073.} C5_RO2_O9 + C10H15O2O2 = C5O8_APoO3 : 5.5195e-12 ; -{3074.} C5_RO2_O9 + C10H15O4O2 = C5O8_APoO5 : 5.5195e-12 ; -{3075.} C5_RO2_O9 + C10H15O6O2 = C5O8_APoO7 : 2.3462e-11 ; -{3076.} C5_RO2_O9 + C10H15O8O2 = C5O8_APoO9 : 3.3605e-11 ; -{3077.} C5_RO2_O9 + C10H15O10O2 = C5O8_APoO11 : 3.9029e-11 ; -{3078.} C5_RO2_O9 + C10H15O12O2 = C5O8_APoO13 : 3.9029e-11 ; -{3079.} C5_RO2_O9 + C10H15O3O2 = C5O8_APoO4 : 5.5195e-12 ; -{3080.} C5_RO2_O9 + C10H15O5O2 = C5O8_APoO6 : 1.6156e-11 ; -{3081.} C5_RO2_O9 + C10H15O7O2 = C5O8_APoO8 : 2.898e-11 ; -{3082.} C5_RO2_O9 + C10H15O9O2 = C5O8_APoO10 : 3.7666e-11 ; -{3083.} C5_RO2_O9 + C10H15O11O2 = C5O8_APoO12 : 3.9029e-11 ; -{3084.} C5_RO2_O9 + C10H17O4O2 = C5O8_APhO5 : 5.5195e-12 ; -{3085.} C5_RO2_O9 + C10H17O6O2 = C5O8_APhO7 : 2.3462e-11 ; -{3086.} C5_RO2_O9 + C10H17O8O2 = C5O8_APhO9 : 3.3605e-11 ; -{3087.} C5_RO2_O9 + C10H17O3O2 = C5O8_APhO4 : 5.5195e-12 ; -{3088.} C5_RO2_O9 + C10H17O5O2 = C5O8_APhO6 : 1.6156e-11 ; -{3089.} C5_RO2_O9 + C10H17O7O2 = C5O8_APhO8 : 2.898e-11 ; -{3090.} C5_RO2_O9 + APINAO2 = C5O8_AP01 : 5.5195e-12 ; -{3091.} C5_RO2_O9 + APINBO2 = C5O8_AP02 : 5.5195e-12 ; -{3092.} C5_RO2_O9 + APINCO2 = C5O8_AP03 : 5.5195e-12 ; -{3093.} C5_RO2_O9 + C107O2 = C5O8_AP04 : 5.5195e-12 ; -{3094.} C5_RO2_O9 + C109O2 = C5O8_AP05 : 5.5195e-12 ; -{3095.} C5_RO2_O9 + C106O2 = C5O8_AP06 : 5.5195e-12 ; -{3096.} C5_RO2_O9 + C920CO3 = C5O8_AP07 : 5.5195e-12 ; -{3097.} C5_RO2_O9 + C108O2 = C5O8_AP08 : 5.5195e-12 ; -{3098.} C5_RO2_O9 + PINALO2 = C5O8_AP09 : 5.5195e-12 ; -{3099.} C5_RO2_O9 + C96CO3 = C5O8_AP10 : 5.5195e-12 ; -{3100.} C5_RO2_O9 + NAPINAO2 = C5O8_AP11N : 5.5195e-12 ; -{3101.} C5_RO2_O9 + NAPINBO2 = C5O8_AP12N : 5.5195e-12 ; -{3102.} C5_RO2_O9 + NC102O2 = C5O8_AP13N : 2.3462e-11 ; -{3103.} C5_RO2_O9 + NC101O2 = C5O8_AP14N : 1.6156e-11 ; -{3104.} C5_RO2_O9 + C96O2 = C5O8_AP15 : 5.5195e-12 ; -{3105.} C5_RO2_O9 + C89CO3 = C5O8_AP16 : 5.5195e-12 ; -{3106.} C5_RO2_O9 + C920O2 = C5O8_AP17 : 5.5195e-12 ; -{3107.} C5_RO2_O9 + C97O2 = C5O8_AP18 : 5.5195e-12 ; -{3108.} C5_RO2_O9 + C85CO3 = C5O8_AP19 : 5.5195e-12 ; -{3109.} C5_RO2_O9 + C811CO3 = C5O8_AP20 : 5.5195e-12 ; -{3110.} C5_RO2_O9 + C921O2 = C5O8_AP21 : 5.5195e-12 ; -{3111.} C5_RO2_O9 + C98O2 = C5O8_AP22 : 5.5195e-12 ; -{3112.} C5_RO2_O9 + C922O2 = C5O8_AP23 : 5.5195e-12 ; -{3113.} C5_RO2_O9 + C85O2 = C5O8_AP24 : 5.5195e-12 ; -{3114.} C5_RO2_O9 + C89O2 = C5O8_AP25 : 5.5195e-12 ; -{3115.} C5_RO2_O9 + C86O2 = C5O8_AP26 : 5.5195e-12 ; -{3116.} C5_RO2_O9 + C811O2 = C5O8_AP27 : 5.5195e-12 ; -{3117.} C5_RO2_O9 + C810O2 = C5O8_AP28 : 5.5195e-12 ; -{3118.} C5_RO2_O9 + C812O2 = C5O8_AP29 : 5.5195e-12 ; -{3119.} C5_RO2_O9 + C813O2 = C5O8_AP30 : 5.5195e-12 ; -{3120.} C5_RO2_O9 + C721CO3 = C5O8_AP31 : 5.5195e-12 ; -# inter-VOC ROOR formation: C5_RO2_O10 -{3121.} C5_RO2_O10 + C10H15O2O2 = C5eO9_APoO3 : 6.3246e-12 ; -{3122.} C5_RO2_O10 + C10H15O4O2 = C5eO9_APoO5 : 6.3246e-12 ; -{3123.} C5_RO2_O10 + C10H15O6O2 = C5eO9_APoO7 : 2.6884e-11 ; -{3124.} C5_RO2_O10 + C10H15O8O2 = C5eO9_APoO9 : 3.8506e-11 ; -{3125.} C5_RO2_O10 + C10H15O10O2 = C5eO9_APoO11 : 4.4721e-11 ; -{3126.} C5_RO2_O10 + C10H15O12O2 = C5eO9_APoO13 : 4.4721e-11 ; -{3127.} C5_RO2_O10 + C10H15O3O2 = C5eO9_APoO4 : 6.3246e-12 ; -{3128.} C5_RO2_O10 + C10H15O5O2 = C5eO9_APoO6 : 1.8513e-11 ; -{3129.} C5_RO2_O10 + C10H15O7O2 = C5eO9_APoO8 : 3.3207e-11 ; -{3130.} C5_RO2_O10 + C10H15O9O2 = C5eO9_APoO10 : 4.3159e-11 ; -{3131.} C5_RO2_O10 + C10H15O11O2 = C5eO9_APoO12 : 4.4721e-11 ; -{3132.} C5_RO2_O10 + C10H17O4O2 = C5eO9_APhO5 : 6.3246e-12 ; -{3133.} C5_RO2_O10 + C10H17O6O2 = C5eO9_APhO7 : 2.6884e-11 ; -{3134.} C5_RO2_O10 + C10H17O8O2 = C5eO9_APhO9 : 3.8506e-11 ; -{3135.} C5_RO2_O10 + C10H17O3O2 = C5eO9_APhO4 : 6.3246e-12 ; -{3136.} C5_RO2_O10 + C10H17O5O2 = C5eO9_APhO6 : 1.8513e-11 ; -{3137.} C5_RO2_O10 + C10H17O7O2 = C5eO9_APhO8 : 3.3207e-11 ; -{3138.} C5_RO2_O10 + APINAO2 = C5eO9_AP01 : 6.3246e-12 ; -{3139.} C5_RO2_O10 + APINBO2 = C5eO9_AP02 : 6.3246e-12 ; -{3140.} C5_RO2_O10 + APINCO2 = C5eO9_AP03 : 6.3246e-12 ; -{3141.} C5_RO2_O10 + C107O2 = C5eO9_AP04 : 6.3246e-12 ; -{3142.} C5_RO2_O10 + C109O2 = C5eO9_AP05 : 6.3246e-12 ; -{3143.} C5_RO2_O10 + C106O2 = C5eO9_AP06 : 6.3246e-12 ; -{3144.} C5_RO2_O10 + C920CO3 = C5eO9_AP07 : 6.3246e-12 ; -{3145.} C5_RO2_O10 + C108O2 = C5eO9_AP08 : 6.3246e-12 ; -{3146.} C5_RO2_O10 + PINALO2 = C5eO9_AP09 : 6.3246e-12 ; -{3147.} C5_RO2_O10 + C96CO3 = C5eO9_AP10 : 6.3246e-12 ; -{3148.} C5_RO2_O10 + NAPINAO2 = C5eO9_AP11N : 6.3246e-12 ; -{3149.} C5_RO2_O10 + NAPINBO2 = C5eO9_AP12N : 6.3246e-12 ; -{3150.} C5_RO2_O10 + NC102O2 = C5eO9_AP13N : 2.6884e-11 ; -{3151.} C5_RO2_O10 + NC101O2 = C5eO9_AP14N : 1.8513e-11 ; -{3152.} C5_RO2_O10 + C96O2 = C5eO9_AP15 : 6.3246e-12 ; -{3153.} C5_RO2_O10 + C89CO3 = C5eO9_AP16 : 6.3246e-12 ; -{3154.} C5_RO2_O10 + C920O2 = C5eO9_AP17 : 6.3246e-12 ; -{3155.} C5_RO2_O10 + C97O2 = C5eO9_AP18 : 6.3246e-12 ; -{3156.} C5_RO2_O10 + C85CO3 = C5eO9_AP19 : 6.3246e-12 ; -{3157.} C5_RO2_O10 + C811CO3 = C5eO9_AP20 : 6.3246e-12 ; -{3158.} C5_RO2_O10 + C921O2 = C5eO9_AP21 : 6.3246e-12 ; -{3159.} C5_RO2_O10 + C98O2 = C5eO9_AP22 : 6.3246e-12 ; -{3160.} C5_RO2_O10 + C922O2 = C5eO9_AP23 : 6.3246e-12 ; -{3161.} C5_RO2_O10 + C85O2 = C5eO9_AP24 : 6.3246e-12 ; -{3162.} C5_RO2_O10 + C89O2 = C5eO9_AP25 : 6.3246e-12 ; -{3163.} C5_RO2_O10 + C86O2 = C5eO9_AP26 : 6.3246e-12 ; -{3164.} C5_RO2_O10 + C811O2 = C5eO9_AP27 : 6.3246e-12 ; -{3165.} C5_RO2_O10 + C810O2 = C5eO9_AP28 : 6.3246e-12 ; -{3166.} C5_RO2_O10 + C812O2 = C5eO9_AP29 : 6.3246e-12 ; -{3167.} C5_RO2_O10 + C813O2 = C5eO9_AP30 : 6.3246e-12 ; -{3168.} C5_RO2_O10 + C721CO3 = C5eO9_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: BZBIPERO2 -{3169.} BZBIPERO2 + C10H15O2O2 = BZBI_APoO3 : 3.4641e-13 ; -{3170.} BZBIPERO2 + C10H15O4O2 = BZBI_APoO5 : 3.4641e-13 ; -{3171.} BZBIPERO2 + C10H15O6O2 = BZBI_APoO7 : 1.4725e-12 ; -{3172.} BZBIPERO2 + C10H15O8O2 = BZBI_APoO9 : 2.1091e-12 ; -{3173.} BZBIPERO2 + C10H15O10O2 = BZBI_APoO11 : 2.4495e-12 ; -{3174.} BZBIPERO2 + C10H15O12O2 = BZBI_APoO13 : 2.4495e-12 ; -{3175.} BZBIPERO2 + C10H15O3O2 = BZBI_APoO4 : 3.4641e-13 ; -{3176.} BZBIPERO2 + C10H15O5O2 = BZBI_APoO6 : 1.014e-12 ; -{3177.} BZBIPERO2 + C10H15O7O2 = BZBI_APoO8 : 1.8188e-12 ; -{3178.} BZBIPERO2 + C10H15O9O2 = BZBI_APoO10 : 2.3639e-12 ; -{3179.} BZBIPERO2 + C10H15O11O2 = BZBI_APoO12 : 2.4495e-12 ; -{3180.} BZBIPERO2 + C10H17O4O2 = BZBI_APhO5 : 3.4641e-13 ; -{3181.} BZBIPERO2 + C10H17O6O2 = BZBI_APhO7 : 1.4725e-12 ; -{3182.} BZBIPERO2 + C10H17O8O2 = BZBI_APhO9 : 2.1091e-12 ; -{3183.} BZBIPERO2 + C10H17O3O2 = BZBI_APhO4 : 3.4641e-13 ; -{3184.} BZBIPERO2 + C10H17O5O2 = BZBI_APhO6 : 1.014e-12 ; -{3185.} BZBIPERO2 + C10H17O7O2 = BZBI_APhO8 : 1.8188e-12 ; -{3186.} BZBIPERO2 + APINAO2 = BZBI_AP01 : 3.4641e-13 ; -{3187.} BZBIPERO2 + APINBO2 = BZBI_AP02 : 3.4641e-13 ; -{3188.} BZBIPERO2 + APINCO2 = BZBI_AP03 : 3.4641e-13 ; -{3189.} BZBIPERO2 + C107O2 = BZBI_AP04 : 3.4641e-13 ; -{3190.} BZBIPERO2 + C109O2 = BZBI_AP05 : 3.4641e-13 ; -{3191.} BZBIPERO2 + C106O2 = BZBI_AP06 : 3.4641e-13 ; -{3192.} BZBIPERO2 + C920CO3 = BZBI_AP07 : 3.4641e-13 ; -{3193.} BZBIPERO2 + C108O2 = BZBI_AP08 : 3.4641e-13 ; -{3194.} BZBIPERO2 + PINALO2 = BZBI_AP09 : 3.4641e-13 ; -{3195.} BZBIPERO2 + C96CO3 = BZBI_AP10 : 3.4641e-13 ; -{3196.} BZBIPERO2 + NAPINAO2 = BZBI_AP11N : 3.4641e-13 ; -{3197.} BZBIPERO2 + NAPINBO2 = BZBI_AP12N : 3.4641e-13 ; -{3198.} BZBIPERO2 + NC102O2 = BZBI_AP13N : 1.4725e-12 ; -{3199.} BZBIPERO2 + NC101O2 = BZBI_AP14N : 1.014e-12 ; -{3200.} BZBIPERO2 + C96O2 = BZBI_AP15 : 3.4641e-13 ; -{3201.} BZBIPERO2 + C89CO3 = BZBI_AP16 : 3.4641e-13 ; -{3202.} BZBIPERO2 + C920O2 = BZBI_AP17 : 3.4641e-13 ; -{3203.} BZBIPERO2 + C97O2 = BZBI_AP18 : 3.4641e-13 ; -{3204.} BZBIPERO2 + C85CO3 = BZBI_AP19 : 3.4641e-13 ; -{3205.} BZBIPERO2 + C811CO3 = BZBI_AP20 : 3.4641e-13 ; -{3206.} BZBIPERO2 + C921O2 = BZBI_AP21 : 3.4641e-13 ; -{3207.} BZBIPERO2 + C98O2 = BZBI_AP22 : 3.4641e-13 ; -{3208.} BZBIPERO2 + C922O2 = BZBI_AP23 : 3.4641e-13 ; -{3209.} BZBIPERO2 + C85O2 = BZBI_AP24 : 3.4641e-13 ; -{3210.} BZBIPERO2 + C89O2 = BZBI_AP25 : 3.4641e-13 ; -{3211.} BZBIPERO2 + C86O2 = BZBI_AP26 : 3.4641e-13 ; -{3212.} BZBIPERO2 + C811O2 = BZBI_AP27 : 3.4641e-13 ; -{3213.} BZBIPERO2 + C810O2 = BZBI_AP28 : 3.4641e-13 ; -{3214.} BZBIPERO2 + C812O2 = BZBI_AP29 : 3.4641e-13 ; -{3215.} BZBIPERO2 + C813O2 = BZBI_AP30 : 3.4641e-13 ; -{3216.} BZBIPERO2 + C721CO3 = BZBI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: BZEMUCCO3 -{3217.} BZEMUCCO3 + C10H15O2O2 = BZMUa_APoO3 : 3.4641e-13 ; -{3218.} BZEMUCCO3 + C10H15O4O2 = BZMUa_APoO5 : 3.4641e-13 ; -{3219.} BZEMUCCO3 + C10H15O6O2 = BZMUa_APoO7 : 1.4725e-12 ; -{3220.} BZEMUCCO3 + C10H15O8O2 = BZMUa_APoO9 : 2.1091e-12 ; -{3221.} BZEMUCCO3 + C10H15O10O2 = BZMUa_APoO11 : 2.4495e-12 ; -{3222.} BZEMUCCO3 + C10H15O12O2 = BZMUa_APoO13 : 2.4495e-12 ; -{3223.} BZEMUCCO3 + C10H15O3O2 = BZMUa_APoO4 : 3.4641e-13 ; -{3224.} BZEMUCCO3 + C10H15O5O2 = BZMUa_APoO6 : 1.014e-12 ; -{3225.} BZEMUCCO3 + C10H15O7O2 = BZMUa_APoO8 : 1.8188e-12 ; -{3226.} BZEMUCCO3 + C10H15O9O2 = BZMUa_APoO10 : 2.3639e-12 ; -{3227.} BZEMUCCO3 + C10H15O11O2 = BZMUa_APoO12 : 2.4495e-12 ; -{3228.} BZEMUCCO3 + C10H17O4O2 = BZMUa_APhO5 : 3.4641e-13 ; -{3229.} BZEMUCCO3 + C10H17O6O2 = BZMUa_APhO7 : 1.4725e-12 ; -{3230.} BZEMUCCO3 + C10H17O8O2 = BZMUa_APhO9 : 2.1091e-12 ; -{3231.} BZEMUCCO3 + C10H17O3O2 = BZMUa_APhO4 : 3.4641e-13 ; -{3232.} BZEMUCCO3 + C10H17O5O2 = BZMUa_APhO6 : 1.014e-12 ; -{3233.} BZEMUCCO3 + C10H17O7O2 = BZMUa_APhO8 : 1.8188e-12 ; -{3234.} BZEMUCCO3 + APINAO2 = BZMUa_AP01 : 3.4641e-13 ; -{3235.} BZEMUCCO3 + APINBO2 = BZMUa_AP02 : 3.4641e-13 ; -{3236.} BZEMUCCO3 + APINCO2 = BZMUa_AP03 : 3.4641e-13 ; -{3237.} BZEMUCCO3 + C107O2 = BZMUa_AP04 : 3.4641e-13 ; -{3238.} BZEMUCCO3 + C109O2 = BZMUa_AP05 : 3.4641e-13 ; -{3239.} BZEMUCCO3 + C106O2 = BZMUa_AP06 : 3.4641e-13 ; -{3240.} BZEMUCCO3 + C920CO3 = BZMUa_AP07 : 3.4641e-13 ; -{3241.} BZEMUCCO3 + C108O2 = BZMUa_AP08 : 3.4641e-13 ; -{3242.} BZEMUCCO3 + PINALO2 = BZMUa_AP09 : 3.4641e-13 ; -{3243.} BZEMUCCO3 + C96CO3 = BZMUa_AP10 : 3.4641e-13 ; -{3244.} BZEMUCCO3 + NAPINAO2 = BZMUa_AP11N : 3.4641e-13 ; -{3245.} BZEMUCCO3 + NAPINBO2 = BZMUa_AP12N : 3.4641e-13 ; -{3246.} BZEMUCCO3 + NC102O2 = BZMUa_AP13N : 1.4725e-12 ; -{3247.} BZEMUCCO3 + NC101O2 = BZMUa_AP14N : 1.014e-12 ; -{3248.} BZEMUCCO3 + C96O2 = BZMUa_AP15 : 3.4641e-13 ; -{3249.} BZEMUCCO3 + C89CO3 = BZMUa_AP16 : 3.4641e-13 ; -{3250.} BZEMUCCO3 + C920O2 = BZMUa_AP17 : 3.4641e-13 ; -{3251.} BZEMUCCO3 + C97O2 = BZMUa_AP18 : 3.4641e-13 ; -{3252.} BZEMUCCO3 + C85CO3 = BZMUa_AP19 : 3.4641e-13 ; -{3253.} BZEMUCCO3 + C811CO3 = BZMUa_AP20 : 3.4641e-13 ; -{3254.} BZEMUCCO3 + C921O2 = BZMUa_AP21 : 3.4641e-13 ; -{3255.} BZEMUCCO3 + C98O2 = BZMUa_AP22 : 3.4641e-13 ; -{3256.} BZEMUCCO3 + C922O2 = BZMUa_AP23 : 3.4641e-13 ; -{3257.} BZEMUCCO3 + C85O2 = BZMUa_AP24 : 3.4641e-13 ; -{3258.} BZEMUCCO3 + C89O2 = BZMUa_AP25 : 3.4641e-13 ; -{3259.} BZEMUCCO3 + C86O2 = BZMUa_AP26 : 3.4641e-13 ; -{3260.} BZEMUCCO3 + C811O2 = BZMUa_AP27 : 3.4641e-13 ; -{3261.} BZEMUCCO3 + C810O2 = BZMUa_AP28 : 3.4641e-13 ; -{3262.} BZEMUCCO3 + C812O2 = BZMUa_AP29 : 3.4641e-13 ; -{3263.} BZEMUCCO3 + C813O2 = BZMUa_AP30 : 3.4641e-13 ; -{3264.} BZEMUCCO3 + C721CO3 = BZMUa_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: BZEMUCO2 -{3265.} BZEMUCO2 + C10H15O2O2 = BZMUb_APoO3 : 2.3743e-12 ; -{3266.} BZEMUCO2 + C10H15O4O2 = BZMUb_APoO5 : 2.3743e-12 ; -{3267.} BZEMUCO2 + C10H15O6O2 = BZMUb_APoO7 : 1.0092e-11 ; -{3268.} BZEMUCO2 + C10H15O8O2 = BZMUb_APoO9 : 1.4456e-11 ; -{3269.} BZEMUCO2 + C10H15O10O2 = BZMUb_APoO11 : 1.6789e-11 ; -{3270.} BZEMUCO2 + C10H15O12O2 = BZMUb_APoO13 : 1.6789e-11 ; -{3271.} BZEMUCO2 + C10H15O3O2 = BZMUb_APoO4 : 2.3743e-12 ; -{3272.} BZEMUCO2 + C10H15O5O2 = BZMUb_APoO6 : 6.9499e-12 ; -{3273.} BZEMUCO2 + C10H15O7O2 = BZMUb_APoO8 : 1.2466e-11 ; -{3274.} BZEMUCO2 + C10H15O9O2 = BZMUb_APoO10 : 1.6202e-11 ; -{3275.} BZEMUCO2 + C10H15O11O2 = BZMUb_APoO12 : 1.6789e-11 ; -{3276.} BZEMUCO2 + C10H17O4O2 = BZMUb_APhO5 : 2.3743e-12 ; -{3277.} BZEMUCO2 + C10H17O6O2 = BZMUb_APhO7 : 1.0092e-11 ; -{3278.} BZEMUCO2 + C10H17O8O2 = BZMUb_APhO9 : 1.4456e-11 ; -{3279.} BZEMUCO2 + C10H17O3O2 = BZMUb_APhO4 : 2.3743e-12 ; -{3280.} BZEMUCO2 + C10H17O5O2 = BZMUb_APhO6 : 6.9499e-12 ; -{3281.} BZEMUCO2 + C10H17O7O2 = BZMUb_APhO8 : 1.2466e-11 ; -{3282.} BZEMUCO2 + APINAO2 = BZMUb_AP01 : 2.3743e-12 ; -{3283.} BZEMUCO2 + APINBO2 = BZMUb_AP02 : 2.3743e-12 ; -{3284.} BZEMUCO2 + APINCO2 = BZMUb_AP03 : 2.3743e-12 ; -{3285.} BZEMUCO2 + C107O2 = BZMUb_AP04 : 2.3743e-12 ; -{3286.} BZEMUCO2 + C109O2 = BZMUb_AP05 : 2.3743e-12 ; -{3287.} BZEMUCO2 + C106O2 = BZMUb_AP06 : 2.3743e-12 ; -{3288.} BZEMUCO2 + C920CO3 = BZMUb_AP07 : 2.3743e-12 ; -{3289.} BZEMUCO2 + C108O2 = BZMUb_AP08 : 2.3743e-12 ; -{3290.} BZEMUCO2 + PINALO2 = BZMUb_AP09 : 2.3743e-12 ; -{3291.} BZEMUCO2 + C96CO3 = BZMUb_AP10 : 2.3743e-12 ; -{3292.} BZEMUCO2 + NAPINAO2 = BZMUb_AP11N : 2.3743e-12 ; -{3293.} BZEMUCO2 + NAPINBO2 = BZMUb_AP12N : 2.3743e-12 ; -{3294.} BZEMUCO2 + NC102O2 = BZMUb_AP13N : 1.0092e-11 ; -{3295.} BZEMUCO2 + NC101O2 = BZMUb_AP14N : 6.9499e-12 ; -{3296.} BZEMUCO2 + C96O2 = BZMUb_AP15 : 2.3743e-12 ; -{3297.} BZEMUCO2 + C89CO3 = BZMUb_AP16 : 2.3743e-12 ; -{3298.} BZEMUCO2 + C920O2 = BZMUb_AP17 : 2.3743e-12 ; -{3299.} BZEMUCO2 + C97O2 = BZMUb_AP18 : 2.3743e-12 ; -{3300.} BZEMUCO2 + C85CO3 = BZMUb_AP19 : 2.3743e-12 ; -{3301.} BZEMUCO2 + C811CO3 = BZMUb_AP20 : 2.3743e-12 ; -{3302.} BZEMUCO2 + C921O2 = BZMUb_AP21 : 2.3743e-12 ; -{3303.} BZEMUCO2 + C98O2 = BZMUb_AP22 : 2.3743e-12 ; -{3304.} BZEMUCO2 + C922O2 = BZMUb_AP23 : 2.3743e-12 ; -{3305.} BZEMUCO2 + C85O2 = BZMUb_AP24 : 2.3743e-12 ; -{3306.} BZEMUCO2 + C89O2 = BZMUb_AP25 : 2.3743e-12 ; -{3307.} BZEMUCO2 + C86O2 = BZMUb_AP26 : 2.3743e-12 ; -{3308.} BZEMUCO2 + C811O2 = BZMUb_AP27 : 2.3743e-12 ; -{3309.} BZEMUCO2 + C810O2 = BZMUb_AP28 : 2.3743e-12 ; -{3310.} BZEMUCO2 + C812O2 = BZMUb_AP29 : 2.3743e-12 ; -{3311.} BZEMUCO2 + C813O2 = BZMUb_AP30 : 2.3743e-12 ; -{3312.} BZEMUCO2 + C721CO3 = BZMUb_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: C5DIALO2 -{3313.} C5DIALO2 + C10H15O2O2 = C5DI_APoO3 : 3.4641e-13 ; -{3314.} C5DIALO2 + C10H15O4O2 = C5DI_APoO5 : 3.4641e-13 ; -{3315.} C5DIALO2 + C10H15O6O2 = C5DI_APoO7 : 1.4725e-12 ; -{3316.} C5DIALO2 + C10H15O8O2 = C5DI_APoO9 : 2.1091e-12 ; -{3317.} C5DIALO2 + C10H15O10O2 = C5DI_APoO11 : 2.4495e-12 ; -{3318.} C5DIALO2 + C10H15O12O2 = C5DI_APoO13 : 2.4495e-12 ; -{3319.} C5DIALO2 + C10H15O3O2 = C5DI_APoO4 : 3.4641e-13 ; -{3320.} C5DIALO2 + C10H15O5O2 = C5DI_APoO6 : 1.014e-12 ; -{3321.} C5DIALO2 + C10H15O7O2 = C5DI_APoO8 : 1.8188e-12 ; -{3322.} C5DIALO2 + C10H15O9O2 = C5DI_APoO10 : 2.3639e-12 ; -{3323.} C5DIALO2 + C10H15O11O2 = C5DI_APoO12 : 2.4495e-12 ; -{3324.} C5DIALO2 + C10H17O4O2 = C5DI_APhO5 : 3.4641e-13 ; -{3325.} C5DIALO2 + C10H17O6O2 = C5DI_APhO7 : 1.4725e-12 ; -{3326.} C5DIALO2 + C10H17O8O2 = C5DI_APhO9 : 2.1091e-12 ; -{3327.} C5DIALO2 + C10H17O3O2 = C5DI_APhO4 : 3.4641e-13 ; -{3328.} C5DIALO2 + C10H17O5O2 = C5DI_APhO6 : 1.014e-12 ; -{3329.} C5DIALO2 + C10H17O7O2 = C5DI_APhO8 : 1.8188e-12 ; -{3330.} C5DIALO2 + APINAO2 = C5DI_AP01 : 3.4641e-13 ; -{3331.} C5DIALO2 + APINBO2 = C5DI_AP02 : 3.4641e-13 ; -{3332.} C5DIALO2 + APINCO2 = C5DI_AP03 : 3.4641e-13 ; -{3333.} C5DIALO2 + C107O2 = C5DI_AP04 : 3.4641e-13 ; -{3334.} C5DIALO2 + C109O2 = C5DI_AP05 : 3.4641e-13 ; -{3335.} C5DIALO2 + C106O2 = C5DI_AP06 : 3.4641e-13 ; -{3336.} C5DIALO2 + C920CO3 = C5DI_AP07 : 3.4641e-13 ; -{3337.} C5DIALO2 + C108O2 = C5DI_AP08 : 3.4641e-13 ; -{3338.} C5DIALO2 + PINALO2 = C5DI_AP09 : 3.4641e-13 ; -{3339.} C5DIALO2 + C96CO3 = C5DI_AP10 : 3.4641e-13 ; -{3340.} C5DIALO2 + NAPINAO2 = C5DI_AP11N : 3.4641e-13 ; -{3341.} C5DIALO2 + NAPINBO2 = C5DI_AP12N : 3.4641e-13 ; -{3342.} C5DIALO2 + NC102O2 = C5DI_AP13N : 1.4725e-12 ; -{3343.} C5DIALO2 + NC101O2 = C5DI_AP14N : 1.014e-12 ; -{3344.} C5DIALO2 + C96O2 = C5DI_AP15 : 3.4641e-13 ; -{3345.} C5DIALO2 + C89CO3 = C5DI_AP16 : 3.4641e-13 ; -{3346.} C5DIALO2 + C920O2 = C5DI_AP17 : 3.4641e-13 ; -{3347.} C5DIALO2 + C97O2 = C5DI_AP18 : 3.4641e-13 ; -{3348.} C5DIALO2 + C85CO3 = C5DI_AP19 : 3.4641e-13 ; -{3349.} C5DIALO2 + C811CO3 = C5DI_AP20 : 3.4641e-13 ; -{3350.} C5DIALO2 + C921O2 = C5DI_AP21 : 3.4641e-13 ; -{3351.} C5DIALO2 + C98O2 = C5DI_AP22 : 3.4641e-13 ; -{3352.} C5DIALO2 + C922O2 = C5DI_AP23 : 3.4641e-13 ; -{3353.} C5DIALO2 + C85O2 = C5DI_AP24 : 3.4641e-13 ; -{3354.} C5DIALO2 + C89O2 = C5DI_AP25 : 3.4641e-13 ; -{3355.} C5DIALO2 + C86O2 = C5DI_AP26 : 3.4641e-13 ; -{3356.} C5DIALO2 + C811O2 = C5DI_AP27 : 3.4641e-13 ; -{3357.} C5DIALO2 + C810O2 = C5DI_AP28 : 3.4641e-13 ; -{3358.} C5DIALO2 + C812O2 = C5DI_AP29 : 3.4641e-13 ; -{3359.} C5DIALO2 + C813O2 = C5DI_AP30 : 3.4641e-13 ; -{3360.} C5DIALO2 + C721CO3 = C5DI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NPHENO2 -{3361.} NPHENO2 + C10H15O2O2 = NPHa_APoO3 : 6.0557e-12 ; -{3362.} NPHENO2 + C10H15O4O2 = NPHa_APoO5 : 6.0557e-12 ; -{3363.} NPHENO2 + C10H15O6O2 = NPHa_APoO7 : 2.5741e-11 ; -{3364.} NPHENO2 + C10H15O8O2 = NPHa_APoO9 : 3.6869e-11 ; -{3365.} NPHENO2 + C10H15O10O2 = NPHa_APoO11 : 4.282e-11 ; -{3366.} NPHENO2 + C10H15O12O2 = NPHa_APoO13 : 4.282e-11 ; -{3367.} NPHENO2 + C10H15O3O2 = NPHa_APoO4 : 6.0557e-12 ; -{3368.} NPHENO2 + C10H15O5O2 = NPHa_APoO6 : 1.7726e-11 ; -{3369.} NPHENO2 + C10H15O7O2 = NPHa_APoO8 : 3.1796e-11 ; -{3370.} NPHENO2 + C10H15O9O2 = NPHa_APoO10 : 4.1325e-11 ; -{3371.} NPHENO2 + C10H15O11O2 = NPHa_APoO12 : 4.282e-11 ; -{3372.} NPHENO2 + C10H17O4O2 = NPHa_APhO5 : 6.0557e-12 ; -{3373.} NPHENO2 + C10H17O6O2 = NPHa_APhO7 : 2.5741e-11 ; -{3374.} NPHENO2 + C10H17O8O2 = NPHa_APhO9 : 3.6869e-11 ; -{3375.} NPHENO2 + C10H17O3O2 = NPHa_APhO4 : 6.0557e-12 ; -{3376.} NPHENO2 + C10H17O5O2 = NPHa_APhO6 : 1.7726e-11 ; -{3377.} NPHENO2 + C10H17O7O2 = NPHa_APhO8 : 3.1796e-11 ; -{3378.} NPHENO2 + APINAO2 = NPHa_AP01 : 6.0557e-12 ; -{3379.} NPHENO2 + APINBO2 = NPHa_AP02 : 6.0557e-12 ; -{3380.} NPHENO2 + APINCO2 = NPHa_AP03 : 6.0557e-12 ; -{3381.} NPHENO2 + C107O2 = NPHa_AP04 : 6.0557e-12 ; -{3382.} NPHENO2 + C109O2 = NPHa_AP05 : 6.0557e-12 ; -{3383.} NPHENO2 + C106O2 = NPHa_AP06 : 6.0557e-12 ; -{3384.} NPHENO2 + C920CO3 = NPHa_AP07 : 6.0557e-12 ; -{3385.} NPHENO2 + C108O2 = NPHa_AP08 : 6.0557e-12 ; -{3386.} NPHENO2 + PINALO2 = NPHa_AP09 : 6.0557e-12 ; -{3387.} NPHENO2 + C96CO3 = NPHa_AP10 : 6.0557e-12 ; -{3388.} NPHENO2 + NAPINAO2 = NPHa_AP11N : 6.0557e-12 ; -{3389.} NPHENO2 + NAPINBO2 = NPHa_AP12N : 6.0557e-12 ; -{3390.} NPHENO2 + NC102O2 = NPHa_AP13N : 2.5741e-11 ; -{3391.} NPHENO2 + NC101O2 = NPHa_AP14N : 1.7726e-11 ; -{3392.} NPHENO2 + C96O2 = NPHa_AP15 : 6.0557e-12 ; -{3393.} NPHENO2 + C89CO3 = NPHa_AP16 : 6.0557e-12 ; -{3394.} NPHENO2 + C920O2 = NPHa_AP17 : 6.0557e-12 ; -{3395.} NPHENO2 + C97O2 = NPHa_AP18 : 6.0557e-12 ; -{3396.} NPHENO2 + C85CO3 = NPHa_AP19 : 6.0557e-12 ; -{3397.} NPHENO2 + C811CO3 = NPHa_AP20 : 6.0557e-12 ; -{3398.} NPHENO2 + C921O2 = NPHa_AP21 : 6.0557e-12 ; -{3399.} NPHENO2 + C98O2 = NPHa_AP22 : 6.0557e-12 ; -{3400.} NPHENO2 + C922O2 = NPHa_AP23 : 6.0557e-12 ; -{3401.} NPHENO2 + C85O2 = NPHa_AP24 : 6.0557e-12 ; -{3402.} NPHENO2 + C89O2 = NPHa_AP25 : 6.0557e-12 ; -{3403.} NPHENO2 + C86O2 = NPHa_AP26 : 6.0557e-12 ; -{3404.} NPHENO2 + C811O2 = NPHa_AP27 : 6.0557e-12 ; -{3405.} NPHENO2 + C810O2 = NPHa_AP28 : 6.0557e-12 ; -{3406.} NPHENO2 + C812O2 = NPHa_AP29 : 6.0557e-12 ; -{3407.} NPHENO2 + C813O2 = NPHa_AP30 : 6.0557e-12 ; -{3408.} NPHENO2 + C721CO3 = NPHa_AP31 : 6.0557e-12 ; -# inter-VOC ROOR formation: PHENO2 -{3409.} PHENO2 + C10H15O2O2 = PHEN_APoO3 : 2.3743e-12 ; -{3410.} PHENO2 + C10H15O4O2 = PHEN_APoO5 : 2.3743e-12 ; -{3411.} PHENO2 + C10H15O6O2 = PHEN_APoO7 : 1.0092e-11 ; -{3412.} PHENO2 + C10H15O8O2 = PHEN_APoO9 : 1.4456e-11 ; -{3413.} PHENO2 + C10H15O10O2 = PHEN_APoO11 : 1.6789e-11 ; -{3414.} PHENO2 + C10H15O12O2 = PHEN_APoO13 : 1.6789e-11 ; -{3415.} PHENO2 + C10H15O3O2 = PHEN_APoO4 : 2.3743e-12 ; -{3416.} PHENO2 + C10H15O5O2 = PHEN_APoO6 : 6.9499e-12 ; -{3417.} PHENO2 + C10H15O7O2 = PHEN_APoO8 : 1.2466e-11 ; -{3418.} PHENO2 + C10H15O9O2 = PHEN_APoO10 : 1.6202e-11 ; -{3419.} PHENO2 + C10H15O11O2 = PHEN_APoO12 : 1.6789e-11 ; -{3420.} PHENO2 + C10H17O4O2 = PHEN_APhO5 : 2.3743e-12 ; -{3421.} PHENO2 + C10H17O6O2 = PHEN_APhO7 : 1.0092e-11 ; -{3422.} PHENO2 + C10H17O8O2 = PHEN_APhO9 : 1.4456e-11 ; -{3423.} PHENO2 + C10H17O3O2 = PHEN_APhO4 : 2.3743e-12 ; -{3424.} PHENO2 + C10H17O5O2 = PHEN_APhO6 : 6.9499e-12 ; -{3425.} PHENO2 + C10H17O7O2 = PHEN_APhO8 : 1.2466e-11 ; -{3426.} PHENO2 + APINAO2 = PHEN_AP01 : 2.3743e-12 ; -{3427.} PHENO2 + APINBO2 = PHEN_AP02 : 2.3743e-12 ; -{3428.} PHENO2 + APINCO2 = PHEN_AP03 : 2.3743e-12 ; -{3429.} PHENO2 + C107O2 = PHEN_AP04 : 2.3743e-12 ; -{3430.} PHENO2 + C109O2 = PHEN_AP05 : 2.3743e-12 ; -{3431.} PHENO2 + C106O2 = PHEN_AP06 : 2.3743e-12 ; -{3432.} PHENO2 + C920CO3 = PHEN_AP07 : 2.3743e-12 ; -{3433.} PHENO2 + C108O2 = PHEN_AP08 : 2.3743e-12 ; -{3434.} PHENO2 + PINALO2 = PHEN_AP09 : 2.3743e-12 ; -{3435.} PHENO2 + C96CO3 = PHEN_AP10 : 2.3743e-12 ; -{3436.} PHENO2 + NAPINAO2 = PHEN_AP11N : 2.3743e-12 ; -{3437.} PHENO2 + NAPINBO2 = PHEN_AP12N : 2.3743e-12 ; -{3438.} PHENO2 + NC102O2 = PHEN_AP13N : 1.0092e-11 ; -{3439.} PHENO2 + NC101O2 = PHEN_AP14N : 6.9499e-12 ; -{3440.} PHENO2 + C96O2 = PHEN_AP15 : 2.3743e-12 ; -{3441.} PHENO2 + C89CO3 = PHEN_AP16 : 2.3743e-12 ; -{3442.} PHENO2 + C920O2 = PHEN_AP17 : 2.3743e-12 ; -{3443.} PHENO2 + C97O2 = PHEN_AP18 : 2.3743e-12 ; -{3444.} PHENO2 + C85CO3 = PHEN_AP19 : 2.3743e-12 ; -{3445.} PHENO2 + C811CO3 = PHEN_AP20 : 2.3743e-12 ; -{3446.} PHENO2 + C921O2 = PHEN_AP21 : 2.3743e-12 ; -{3447.} PHENO2 + C98O2 = PHEN_AP22 : 2.3743e-12 ; -{3448.} PHENO2 + C922O2 = PHEN_AP23 : 2.3743e-12 ; -{3449.} PHENO2 + C85O2 = PHEN_AP24 : 2.3743e-12 ; -{3450.} PHENO2 + C89O2 = PHEN_AP25 : 2.3743e-12 ; -{3451.} PHENO2 + C86O2 = PHEN_AP26 : 2.3743e-12 ; -{3452.} PHENO2 + C811O2 = PHEN_AP27 : 2.3743e-12 ; -{3453.} PHENO2 + C810O2 = PHEN_AP28 : 2.3743e-12 ; -{3454.} PHENO2 + C812O2 = PHEN_AP29 : 2.3743e-12 ; -{3455.} PHENO2 + C813O2 = PHEN_AP30 : 2.3743e-12 ; -{3456.} PHENO2 + C721CO3 = PHEN_AP31 : 2.3743e-12 ; -# inter-VOC ROOR formation: MALDIALCO3 -{3457.} MALDIALCO3 + C10H15O2O2 = MALa_APoO3 : 3.4641e-13 ; -{3458.} MALDIALCO3 + C10H15O4O2 = MALa_APoO5 : 3.4641e-13 ; -{3459.} MALDIALCO3 + C10H15O6O2 = MALa_APoO7 : 1.4725e-12 ; -{3460.} MALDIALCO3 + C10H15O8O2 = MALa_APoO9 : 2.1091e-12 ; -{3461.} MALDIALCO3 + C10H15O10O2 = MALa_APoO11 : 2.4495e-12 ; -{3462.} MALDIALCO3 + C10H15O12O2 = MALa_APoO13 : 2.4495e-12 ; -{3463.} MALDIALCO3 + C10H15O3O2 = MALa_APoO4 : 3.4641e-13 ; -{3464.} MALDIALCO3 + C10H15O5O2 = MALa_APoO6 : 1.014e-12 ; -{3465.} MALDIALCO3 + C10H15O7O2 = MALa_APoO8 : 1.8188e-12 ; -{3466.} MALDIALCO3 + C10H15O9O2 = MALa_APoO10 : 2.3639e-12 ; -{3467.} MALDIALCO3 + C10H15O11O2 = MALa_APoO12 : 2.4495e-12 ; -{3468.} MALDIALCO3 + C10H17O4O2 = MALa_APhO5 : 3.4641e-13 ; -{3469.} MALDIALCO3 + C10H17O6O2 = MALa_APhO7 : 1.4725e-12 ; -{3470.} MALDIALCO3 + C10H17O8O2 = MALa_APhO9 : 2.1091e-12 ; -{3471.} MALDIALCO3 + C10H17O3O2 = MALa_APhO4 : 3.4641e-13 ; -{3472.} MALDIALCO3 + C10H17O5O2 = MALa_APhO6 : 1.014e-12 ; -{3473.} MALDIALCO3 + C10H17O7O2 = MALa_APhO8 : 1.8188e-12 ; -{3474.} MALDIALCO3 + APINAO2 = MALa_AP01 : 3.4641e-13 ; -{3475.} MALDIALCO3 + APINBO2 = MALa_AP02 : 3.4641e-13 ; -{3476.} MALDIALCO3 + APINCO2 = MALa_AP03 : 3.4641e-13 ; -{3477.} MALDIALCO3 + C107O2 = MALa_AP04 : 3.4641e-13 ; -{3478.} MALDIALCO3 + C109O2 = MALa_AP05 : 3.4641e-13 ; -{3479.} MALDIALCO3 + C106O2 = MALa_AP06 : 3.4641e-13 ; -{3480.} MALDIALCO3 + C920CO3 = MALa_AP07 : 3.4641e-13 ; -{3481.} MALDIALCO3 + C108O2 = MALa_AP08 : 3.4641e-13 ; -{3482.} MALDIALCO3 + PINALO2 = MALa_AP09 : 3.4641e-13 ; -{3483.} MALDIALCO3 + C96CO3 = MALa_AP10 : 3.4641e-13 ; -{3484.} MALDIALCO3 + NAPINAO2 = MALa_AP11N : 3.4641e-13 ; -{3485.} MALDIALCO3 + NAPINBO2 = MALa_AP12N : 3.4641e-13 ; -{3486.} MALDIALCO3 + NC102O2 = MALa_AP13N : 1.4725e-12 ; -{3487.} MALDIALCO3 + NC101O2 = MALa_AP14N : 1.014e-12 ; -{3488.} MALDIALCO3 + C96O2 = MALa_AP15 : 3.4641e-13 ; -{3489.} MALDIALCO3 + C89CO3 = MALa_AP16 : 3.4641e-13 ; -{3490.} MALDIALCO3 + C920O2 = MALa_AP17 : 3.4641e-13 ; -{3491.} MALDIALCO3 + C97O2 = MALa_AP18 : 3.4641e-13 ; -{3492.} MALDIALCO3 + C85CO3 = MALa_AP19 : 3.4641e-13 ; -{3493.} MALDIALCO3 + C811CO3 = MALa_AP20 : 3.4641e-13 ; -{3494.} MALDIALCO3 + C921O2 = MALa_AP21 : 3.4641e-13 ; -{3495.} MALDIALCO3 + C98O2 = MALa_AP22 : 3.4641e-13 ; -{3496.} MALDIALCO3 + C922O2 = MALa_AP23 : 3.4641e-13 ; -{3497.} MALDIALCO3 + C85O2 = MALa_AP24 : 3.4641e-13 ; -{3498.} MALDIALCO3 + C89O2 = MALa_AP25 : 3.4641e-13 ; -{3499.} MALDIALCO3 + C86O2 = MALa_AP26 : 3.4641e-13 ; -{3500.} MALDIALCO3 + C811O2 = MALa_AP27 : 3.4641e-13 ; -{3501.} MALDIALCO3 + C810O2 = MALa_AP28 : 3.4641e-13 ; -{3502.} MALDIALCO3 + C812O2 = MALa_AP29 : 3.4641e-13 ; -{3503.} MALDIALCO3 + C813O2 = MALa_AP30 : 3.4641e-13 ; -{3504.} MALDIALCO3 + C721CO3 = MALa_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: EPXDLCO3 -{3505.} EPXDLCO3 + C10H15O2O2 = EPX_APoO3 : 3.4641e-13 ; -{3506.} EPXDLCO3 + C10H15O4O2 = EPX_APoO5 : 3.4641e-13 ; -{3507.} EPXDLCO3 + C10H15O6O2 = EPX_APoO7 : 1.4725e-12 ; -{3508.} EPXDLCO3 + C10H15O8O2 = EPX_APoO9 : 2.1091e-12 ; -{3509.} EPXDLCO3 + C10H15O10O2 = EPX_APoO11 : 2.4495e-12 ; -{3510.} EPXDLCO3 + C10H15O12O2 = EPX_APoO13 : 2.4495e-12 ; -{3511.} EPXDLCO3 + C10H15O3O2 = EPX_APoO4 : 3.4641e-13 ; -{3512.} EPXDLCO3 + C10H15O5O2 = EPX_APoO6 : 1.014e-12 ; -{3513.} EPXDLCO3 + C10H15O7O2 = EPX_APoO8 : 1.8188e-12 ; -{3514.} EPXDLCO3 + C10H15O9O2 = EPX_APoO10 : 2.3639e-12 ; -{3515.} EPXDLCO3 + C10H15O11O2 = EPX_APoO12 : 2.4495e-12 ; -{3516.} EPXDLCO3 + C10H17O4O2 = EPX_APhO5 : 3.4641e-13 ; -{3517.} EPXDLCO3 + C10H17O6O2 = EPX_APhO7 : 1.4725e-12 ; -{3518.} EPXDLCO3 + C10H17O8O2 = EPX_APhO9 : 2.1091e-12 ; -{3519.} EPXDLCO3 + C10H17O3O2 = EPX_APhO4 : 3.4641e-13 ; -{3520.} EPXDLCO3 + C10H17O5O2 = EPX_APhO6 : 1.014e-12 ; -{3521.} EPXDLCO3 + C10H17O7O2 = EPX_APhO8 : 1.8188e-12 ; -{3522.} EPXDLCO3 + APINAO2 = EPX_AP01 : 3.4641e-13 ; -{3523.} EPXDLCO3 + APINBO2 = EPX_AP02 : 3.4641e-13 ; -{3524.} EPXDLCO3 + APINCO2 = EPX_AP03 : 3.4641e-13 ; -{3525.} EPXDLCO3 + C107O2 = EPX_AP04 : 3.4641e-13 ; -{3526.} EPXDLCO3 + C109O2 = EPX_AP05 : 3.4641e-13 ; -{3527.} EPXDLCO3 + C106O2 = EPX_AP06 : 3.4641e-13 ; -{3528.} EPXDLCO3 + C920CO3 = EPX_AP07 : 3.4641e-13 ; -{3529.} EPXDLCO3 + C108O2 = EPX_AP08 : 3.4641e-13 ; -{3530.} EPXDLCO3 + PINALO2 = EPX_AP09 : 3.4641e-13 ; -{3531.} EPXDLCO3 + C96CO3 = EPX_AP10 : 3.4641e-13 ; -{3532.} EPXDLCO3 + NAPINAO2 = EPX_AP11N : 3.4641e-13 ; -{3533.} EPXDLCO3 + NAPINBO2 = EPX_AP12N : 3.4641e-13 ; -{3534.} EPXDLCO3 + NC102O2 = EPX_AP13N : 1.4725e-12 ; -{3535.} EPXDLCO3 + NC101O2 = EPX_AP14N : 1.014e-12 ; -{3536.} EPXDLCO3 + C96O2 = EPX_AP15 : 3.4641e-13 ; -{3537.} EPXDLCO3 + C89CO3 = EPX_AP16 : 3.4641e-13 ; -{3538.} EPXDLCO3 + C920O2 = EPX_AP17 : 3.4641e-13 ; -{3539.} EPXDLCO3 + C97O2 = EPX_AP18 : 3.4641e-13 ; -{3540.} EPXDLCO3 + C85CO3 = EPX_AP19 : 3.4641e-13 ; -{3541.} EPXDLCO3 + C811CO3 = EPX_AP20 : 3.4641e-13 ; -{3542.} EPXDLCO3 + C921O2 = EPX_AP21 : 3.4641e-13 ; -{3543.} EPXDLCO3 + C98O2 = EPX_AP22 : 3.4641e-13 ; -{3544.} EPXDLCO3 + C922O2 = EPX_AP23 : 3.4641e-13 ; -{3545.} EPXDLCO3 + C85O2 = EPX_AP24 : 3.4641e-13 ; -{3546.} EPXDLCO3 + C89O2 = EPX_AP25 : 3.4641e-13 ; -{3547.} EPXDLCO3 + C86O2 = EPX_AP26 : 3.4641e-13 ; -{3548.} EPXDLCO3 + C811O2 = EPX_AP27 : 3.4641e-13 ; -{3549.} EPXDLCO3 + C810O2 = EPX_AP28 : 3.4641e-13 ; -{3550.} EPXDLCO3 + C812O2 = EPX_AP29 : 3.4641e-13 ; -{3551.} EPXDLCO3 + C813O2 = EPX_AP30 : 3.4641e-13 ; -{3552.} EPXDLCO3 + C721CO3 = EPX_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C3DIALO2 -{3553.} C3DIALO2 + C10H15O2O2 = C3DI_APoO3 : 3.4641e-13 ; -{3554.} C3DIALO2 + C10H15O4O2 = C3DI_APoO5 : 3.4641e-13 ; -{3555.} C3DIALO2 + C10H15O6O2 = C3DI_APoO7 : 1.4725e-12 ; -{3556.} C3DIALO2 + C10H15O8O2 = C3DI_APoO9 : 2.1091e-12 ; -{3557.} C3DIALO2 + C10H15O10O2 = C3DI_APoO11 : 2.4495e-12 ; -{3558.} C3DIALO2 + C10H15O12O2 = C3DI_APoO13 : 2.4495e-12 ; -{3559.} C3DIALO2 + C10H15O3O2 = C3DI_APoO4 : 3.4641e-13 ; -{3560.} C3DIALO2 + C10H15O5O2 = C3DI_APoO6 : 1.014e-12 ; -{3561.} C3DIALO2 + C10H15O7O2 = C3DI_APoO8 : 1.8188e-12 ; -{3562.} C3DIALO2 + C10H15O9O2 = C3DI_APoO10 : 2.3639e-12 ; -{3563.} C3DIALO2 + C10H15O11O2 = C3DI_APoO12 : 2.4495e-12 ; -{3564.} C3DIALO2 + C10H17O4O2 = C3DI_APhO5 : 3.4641e-13 ; -{3565.} C3DIALO2 + C10H17O6O2 = C3DI_APhO7 : 1.4725e-12 ; -{3566.} C3DIALO2 + C10H17O8O2 = C3DI_APhO9 : 2.1091e-12 ; -{3567.} C3DIALO2 + C10H17O3O2 = C3DI_APhO4 : 3.4641e-13 ; -{3568.} C3DIALO2 + C10H17O5O2 = C3DI_APhO6 : 1.014e-12 ; -{3569.} C3DIALO2 + C10H17O7O2 = C3DI_APhO8 : 1.8188e-12 ; -{3570.} C3DIALO2 + APINAO2 = C3DI_AP01 : 3.4641e-13 ; -{3571.} C3DIALO2 + APINBO2 = C3DI_AP02 : 3.4641e-13 ; -{3572.} C3DIALO2 + APINCO2 = C3DI_AP03 : 3.4641e-13 ; -{3573.} C3DIALO2 + C107O2 = C3DI_AP04 : 3.4641e-13 ; -{3574.} C3DIALO2 + C109O2 = C3DI_AP05 : 3.4641e-13 ; -{3575.} C3DIALO2 + C106O2 = C3DI_AP06 : 3.4641e-13 ; -{3576.} C3DIALO2 + C920CO3 = C3DI_AP07 : 3.4641e-13 ; -{3577.} C3DIALO2 + C108O2 = C3DI_AP08 : 3.4641e-13 ; -{3578.} C3DIALO2 + PINALO2 = C3DI_AP09 : 3.4641e-13 ; -{3579.} C3DIALO2 + C96CO3 = C3DI_AP10 : 3.4641e-13 ; -{3580.} C3DIALO2 + NAPINAO2 = C3DI_AP11N : 3.4641e-13 ; -{3581.} C3DIALO2 + NAPINBO2 = C3DI_AP12N : 3.4641e-13 ; -{3582.} C3DIALO2 + NC102O2 = C3DI_AP13N : 1.4725e-12 ; -{3583.} C3DIALO2 + NC101O2 = C3DI_AP14N : 1.014e-12 ; -{3584.} C3DIALO2 + C96O2 = C3DI_AP15 : 3.4641e-13 ; -{3585.} C3DIALO2 + C89CO3 = C3DI_AP16 : 3.4641e-13 ; -{3586.} C3DIALO2 + C920O2 = C3DI_AP17 : 3.4641e-13 ; -{3587.} C3DIALO2 + C97O2 = C3DI_AP18 : 3.4641e-13 ; -{3588.} C3DIALO2 + C85CO3 = C3DI_AP19 : 3.4641e-13 ; -{3589.} C3DIALO2 + C811CO3 = C3DI_AP20 : 3.4641e-13 ; -{3590.} C3DIALO2 + C921O2 = C3DI_AP21 : 3.4641e-13 ; -{3591.} C3DIALO2 + C98O2 = C3DI_AP22 : 3.4641e-13 ; -{3592.} C3DIALO2 + C922O2 = C3DI_AP23 : 3.4641e-13 ; -{3593.} C3DIALO2 + C85O2 = C3DI_AP24 : 3.4641e-13 ; -{3594.} C3DIALO2 + C89O2 = C3DI_AP25 : 3.4641e-13 ; -{3595.} C3DIALO2 + C86O2 = C3DI_AP26 : 3.4641e-13 ; -{3596.} C3DIALO2 + C811O2 = C3DI_AP27 : 3.4641e-13 ; -{3597.} C3DIALO2 + C810O2 = C3DI_AP28 : 3.4641e-13 ; -{3598.} C3DIALO2 + C812O2 = C3DI_AP29 : 3.4641e-13 ; -{3599.} C3DIALO2 + C813O2 = C3DI_AP30 : 3.4641e-13 ; -{3600.} C3DIALO2 + C721CO3 = C3DI_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: MALDIALO2 -{3601.} MALDIALO2 + C10H15O2O2 = MALb_APoO3 : 3.4641e-13 ; -{3602.} MALDIALO2 + C10H15O4O2 = MALb_APoO5 : 3.4641e-13 ; -{3603.} MALDIALO2 + C10H15O6O2 = MALb_APoO7 : 1.4725e-12 ; -{3604.} MALDIALO2 + C10H15O8O2 = MALb_APoO9 : 2.1091e-12 ; -{3605.} MALDIALO2 + C10H15O10O2 = MALb_APoO11 : 2.4495e-12 ; -{3606.} MALDIALO2 + C10H15O12O2 = MALb_APoO13 : 2.4495e-12 ; -{3607.} MALDIALO2 + C10H15O3O2 = MALb_APoO4 : 3.4641e-13 ; -{3608.} MALDIALO2 + C10H15O5O2 = MALb_APoO6 : 1.014e-12 ; -{3609.} MALDIALO2 + C10H15O7O2 = MALb_APoO8 : 1.8188e-12 ; -{3610.} MALDIALO2 + C10H15O9O2 = MALb_APoO10 : 2.3639e-12 ; -{3611.} MALDIALO2 + C10H15O11O2 = MALb_APoO12 : 2.4495e-12 ; -{3612.} MALDIALO2 + C10H17O4O2 = MALb_APhO5 : 3.4641e-13 ; -{3613.} MALDIALO2 + C10H17O6O2 = MALb_APhO7 : 1.4725e-12 ; -{3614.} MALDIALO2 + C10H17O8O2 = MALb_APhO9 : 2.1091e-12 ; -{3615.} MALDIALO2 + C10H17O3O2 = MALb_APhO4 : 3.4641e-13 ; -{3616.} MALDIALO2 + C10H17O5O2 = MALb_APhO6 : 1.014e-12 ; -{3617.} MALDIALO2 + C10H17O7O2 = MALb_APhO8 : 1.8188e-12 ; -{3618.} MALDIALO2 + APINAO2 = MALb_AP01 : 3.4641e-13 ; -{3619.} MALDIALO2 + APINBO2 = MALb_AP02 : 3.4641e-13 ; -{3620.} MALDIALO2 + APINCO2 = MALb_AP03 : 3.4641e-13 ; -{3621.} MALDIALO2 + C107O2 = MALb_AP04 : 3.4641e-13 ; -{3622.} MALDIALO2 + C109O2 = MALb_AP05 : 3.4641e-13 ; -{3623.} MALDIALO2 + C106O2 = MALb_AP06 : 3.4641e-13 ; -{3624.} MALDIALO2 + C920CO3 = MALb_AP07 : 3.4641e-13 ; -{3625.} MALDIALO2 + C108O2 = MALb_AP08 : 3.4641e-13 ; -{3626.} MALDIALO2 + PINALO2 = MALb_AP09 : 3.4641e-13 ; -{3627.} MALDIALO2 + C96CO3 = MALb_AP10 : 3.4641e-13 ; -{3628.} MALDIALO2 + NAPINAO2 = MALb_AP11N : 3.4641e-13 ; -{3629.} MALDIALO2 + NAPINBO2 = MALb_AP12N : 3.4641e-13 ; -{3630.} MALDIALO2 + NC102O2 = MALb_AP13N : 1.4725e-12 ; -{3631.} MALDIALO2 + NC101O2 = MALb_AP14N : 1.014e-12 ; -{3632.} MALDIALO2 + C96O2 = MALb_AP15 : 3.4641e-13 ; -{3633.} MALDIALO2 + C89CO3 = MALb_AP16 : 3.4641e-13 ; -{3634.} MALDIALO2 + C920O2 = MALb_AP17 : 3.4641e-13 ; -{3635.} MALDIALO2 + C97O2 = MALb_AP18 : 3.4641e-13 ; -{3636.} MALDIALO2 + C85CO3 = MALb_AP19 : 3.4641e-13 ; -{3637.} MALDIALO2 + C811CO3 = MALb_AP20 : 3.4641e-13 ; -{3638.} MALDIALO2 + C921O2 = MALb_AP21 : 3.4641e-13 ; -{3639.} MALDIALO2 + C98O2 = MALb_AP22 : 3.4641e-13 ; -{3640.} MALDIALO2 + C922O2 = MALb_AP23 : 3.4641e-13 ; -{3641.} MALDIALO2 + C85O2 = MALb_AP24 : 3.4641e-13 ; -{3642.} MALDIALO2 + C89O2 = MALb_AP25 : 3.4641e-13 ; -{3643.} MALDIALO2 + C86O2 = MALb_AP26 : 3.4641e-13 ; -{3644.} MALDIALO2 + C811O2 = MALb_AP27 : 3.4641e-13 ; -{3645.} MALDIALO2 + C810O2 = MALb_AP28 : 3.4641e-13 ; -{3646.} MALDIALO2 + C812O2 = MALb_AP29 : 3.4641e-13 ; -{3647.} MALDIALO2 + C813O2 = MALb_AP30 : 3.4641e-13 ; -{3648.} MALDIALO2 + C721CO3 = MALb_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C6H5O2 -{3649.} C6H5O2 + C10H15O2O2 = C6a_APoO3 : 3.4641e-13 ; -{3650.} C6H5O2 + C10H15O4O2 = C6a_APoO5 : 3.4641e-13 ; -{3651.} C6H5O2 + C10H15O6O2 = C6a_APoO7 : 1.4725e-12 ; -{3652.} C6H5O2 + C10H15O8O2 = C6a_APoO9 : 2.1091e-12 ; -{3653.} C6H5O2 + C10H15O10O2 = C6a_APoO11 : 2.4495e-12 ; -{3654.} C6H5O2 + C10H15O12O2 = C6a_APoO13 : 2.4495e-12 ; -{3655.} C6H5O2 + C10H15O3O2 = C6a_APoO4 : 3.4641e-13 ; -{3656.} C6H5O2 + C10H15O5O2 = C6a_APoO6 : 1.014e-12 ; -{3657.} C6H5O2 + C10H15O7O2 = C6a_APoO8 : 1.8188e-12 ; -{3658.} C6H5O2 + C10H15O9O2 = C6a_APoO10 : 2.3639e-12 ; -{3659.} C6H5O2 + C10H15O11O2 = C6a_APoO12 : 2.4495e-12 ; -{3660.} C6H5O2 + C10H17O4O2 = C6a_APhO5 : 3.4641e-13 ; -{3661.} C6H5O2 + C10H17O6O2 = C6a_APhO7 : 1.4725e-12 ; -{3662.} C6H5O2 + C10H17O8O2 = C6a_APhO9 : 2.1091e-12 ; -{3663.} C6H5O2 + C10H17O3O2 = C6a_APhO4 : 3.4641e-13 ; -{3664.} C6H5O2 + C10H17O5O2 = C6a_APhO6 : 1.014e-12 ; -{3665.} C6H5O2 + C10H17O7O2 = C6a_APhO8 : 1.8188e-12 ; -{3666.} C6H5O2 + APINAO2 = C6a_AP01 : 3.4641e-13 ; -{3667.} C6H5O2 + APINBO2 = C6a_AP02 : 3.4641e-13 ; -{3668.} C6H5O2 + APINCO2 = C6a_AP03 : 3.4641e-13 ; -{3669.} C6H5O2 + C107O2 = C6a_AP04 : 3.4641e-13 ; -{3670.} C6H5O2 + C109O2 = C6a_AP05 : 3.4641e-13 ; -{3671.} C6H5O2 + C106O2 = C6a_AP06 : 3.4641e-13 ; -{3672.} C6H5O2 + C920CO3 = C6a_AP07 : 3.4641e-13 ; -{3673.} C6H5O2 + C108O2 = C6a_AP08 : 3.4641e-13 ; -{3674.} C6H5O2 + PINALO2 = C6a_AP09 : 3.4641e-13 ; -{3675.} C6H5O2 + C96CO3 = C6a_AP10 : 3.4641e-13 ; -{3676.} C6H5O2 + NAPINAO2 = C6a_AP11N : 3.4641e-13 ; -{3677.} C6H5O2 + NAPINBO2 = C6a_AP12N : 3.4641e-13 ; -{3678.} C6H5O2 + NC102O2 = C6a_AP13N : 1.4725e-12 ; -{3679.} C6H5O2 + NC101O2 = C6a_AP14N : 1.014e-12 ; -{3680.} C6H5O2 + C96O2 = C6a_AP15 : 3.4641e-13 ; -{3681.} C6H5O2 + C89CO3 = C6a_AP16 : 3.4641e-13 ; -{3682.} C6H5O2 + C920O2 = C6a_AP17 : 3.4641e-13 ; -{3683.} C6H5O2 + C97O2 = C6a_AP18 : 3.4641e-13 ; -{3684.} C6H5O2 + C85CO3 = C6a_AP19 : 3.4641e-13 ; -{3685.} C6H5O2 + C811CO3 = C6a_AP20 : 3.4641e-13 ; -{3686.} C6H5O2 + C921O2 = C6a_AP21 : 3.4641e-13 ; -{3687.} C6H5O2 + C98O2 = C6a_AP22 : 3.4641e-13 ; -{3688.} C6H5O2 + C922O2 = C6a_AP23 : 3.4641e-13 ; -{3689.} C6H5O2 + C85O2 = C6a_AP24 : 3.4641e-13 ; -{3690.} C6H5O2 + C89O2 = C6a_AP25 : 3.4641e-13 ; -{3691.} C6H5O2 + C86O2 = C6a_AP26 : 3.4641e-13 ; -{3692.} C6H5O2 + C811O2 = C6a_AP27 : 3.4641e-13 ; -{3693.} C6H5O2 + C810O2 = C6a_AP28 : 3.4641e-13 ; -{3694.} C6H5O2 + C812O2 = C6a_AP29 : 3.4641e-13 ; -{3695.} C6H5O2 + C813O2 = C6a_AP30 : 3.4641e-13 ; -{3696.} C6H5O2 + C721CO3 = C6a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NBZFUO2 -{3697.} NBZFUO2 + C10H15O2O2 = NBZa_APoO3 : 2.776e-12 ; -{3698.} NBZFUO2 + C10H15O4O2 = NBZa_APoO5 : 2.776e-12 ; -{3699.} NBZFUO2 + C10H15O6O2 = NBZa_APoO7 : 1.18e-11 ; -{3700.} NBZFUO2 + C10H15O8O2 = NBZa_APoO9 : 1.6901e-11 ; -{3701.} NBZFUO2 + C10H15O10O2 = NBZa_APoO11 : 1.9629e-11 ; -{3702.} NBZFUO2 + C10H15O12O2 = NBZa_APoO13 : 1.9629e-11 ; -{3703.} NBZFUO2 + C10H15O3O2 = NBZa_APoO4 : 2.776e-12 ; -{3704.} NBZFUO2 + C10H15O5O2 = NBZa_APoO6 : 8.1258e-12 ; -{3705.} NBZFUO2 + C10H15O7O2 = NBZa_APoO8 : 1.4576e-11 ; -{3706.} NBZFUO2 + C10H15O9O2 = NBZa_APoO10 : 1.8944e-11 ; -{3707.} NBZFUO2 + C10H15O11O2 = NBZa_APoO12 : 1.9629e-11 ; -{3708.} NBZFUO2 + C10H17O4O2 = NBZa_APhO5 : 2.776e-12 ; -{3709.} NBZFUO2 + C10H17O6O2 = NBZa_APhO7 : 1.18e-11 ; -{3710.} NBZFUO2 + C10H17O8O2 = NBZa_APhO9 : 1.6901e-11 ; -{3711.} NBZFUO2 + C10H17O3O2 = NBZa_APhO4 : 2.776e-12 ; -{3712.} NBZFUO2 + C10H17O5O2 = NBZa_APhO6 : 8.1258e-12 ; -{3713.} NBZFUO2 + C10H17O7O2 = NBZa_APhO8 : 1.4576e-11 ; -{3714.} NBZFUO2 + APINAO2 = NBZa_AP01 : 2.776e-12 ; -{3715.} NBZFUO2 + APINBO2 = NBZa_AP02 : 2.776e-12 ; -{3716.} NBZFUO2 + APINCO2 = NBZa_AP03 : 2.776e-12 ; -{3717.} NBZFUO2 + C107O2 = NBZa_AP04 : 2.776e-12 ; -{3718.} NBZFUO2 + C109O2 = NBZa_AP05 : 2.776e-12 ; -{3719.} NBZFUO2 + C106O2 = NBZa_AP06 : 2.776e-12 ; -{3720.} NBZFUO2 + C920CO3 = NBZa_AP07 : 2.776e-12 ; -{3721.} NBZFUO2 + C108O2 = NBZa_AP08 : 2.776e-12 ; -{3722.} NBZFUO2 + PINALO2 = NBZa_AP09 : 2.776e-12 ; -{3723.} NBZFUO2 + C96CO3 = NBZa_AP10 : 2.776e-12 ; -{3724.} NBZFUO2 + NAPINAO2 = NBZa_AP11N : 2.776e-12 ; -{3725.} NBZFUO2 + NAPINBO2 = NBZa_AP12N : 2.776e-12 ; -{3726.} NBZFUO2 + NC102O2 = NBZa_AP13N : 1.18e-11 ; -{3727.} NBZFUO2 + NC101O2 = NBZa_AP14N : 8.1258e-12 ; -{3728.} NBZFUO2 + C96O2 = NBZa_AP15 : 2.776e-12 ; -{3729.} NBZFUO2 + C89CO3 = NBZa_AP16 : 2.776e-12 ; -{3730.} NBZFUO2 + C920O2 = NBZa_AP17 : 2.776e-12 ; -{3731.} NBZFUO2 + C97O2 = NBZa_AP18 : 2.776e-12 ; -{3732.} NBZFUO2 + C85CO3 = NBZa_AP19 : 2.776e-12 ; -{3733.} NBZFUO2 + C811CO3 = NBZa_AP20 : 2.776e-12 ; -{3734.} NBZFUO2 + C921O2 = NBZa_AP21 : 2.776e-12 ; -{3735.} NBZFUO2 + C98O2 = NBZa_AP22 : 2.776e-12 ; -{3736.} NBZFUO2 + C922O2 = NBZa_AP23 : 2.776e-12 ; -{3737.} NBZFUO2 + C85O2 = NBZa_AP24 : 2.776e-12 ; -{3738.} NBZFUO2 + C89O2 = NBZa_AP25 : 2.776e-12 ; -{3739.} NBZFUO2 + C86O2 = NBZa_AP26 : 2.776e-12 ; -{3740.} NBZFUO2 + C811O2 = NBZa_AP27 : 2.776e-12 ; -{3741.} NBZFUO2 + C810O2 = NBZa_AP28 : 2.776e-12 ; -{3742.} NBZFUO2 + C812O2 = NBZa_AP29 : 2.776e-12 ; -{3743.} NBZFUO2 + C813O2 = NBZa_AP30 : 2.776e-12 ; -{3744.} NBZFUO2 + C721CO3 = NBZa_AP31 : 2.776e-12 ; -# inter-VOC ROOR formation: BZFUO2 -{3745.} BZFUO2 + C10H15O2O2 = BZFU_APoO3 : 3.4641e-13 ; -{3746.} BZFUO2 + C10H15O4O2 = BZFU_APoO5 : 3.4641e-13 ; -{3747.} BZFUO2 + C10H15O6O2 = BZFU_APoO7 : 1.4725e-12 ; -{3748.} BZFUO2 + C10H15O8O2 = BZFU_APoO9 : 2.1091e-12 ; -{3749.} BZFUO2 + C10H15O10O2 = BZFU_APoO11 : 2.4495e-12 ; -{3750.} BZFUO2 + C10H15O12O2 = BZFU_APoO13 : 2.4495e-12 ; -{3751.} BZFUO2 + C10H15O3O2 = BZFU_APoO4 : 3.4641e-13 ; -{3752.} BZFUO2 + C10H15O5O2 = BZFU_APoO6 : 1.014e-12 ; -{3753.} BZFUO2 + C10H15O7O2 = BZFU_APoO8 : 1.8188e-12 ; -{3754.} BZFUO2 + C10H15O9O2 = BZFU_APoO10 : 2.3639e-12 ; -{3755.} BZFUO2 + C10H15O11O2 = BZFU_APoO12 : 2.4495e-12 ; -{3756.} BZFUO2 + C10H17O4O2 = BZFU_APhO5 : 3.4641e-13 ; -{3757.} BZFUO2 + C10H17O6O2 = BZFU_APhO7 : 1.4725e-12 ; -{3758.} BZFUO2 + C10H17O8O2 = BZFU_APhO9 : 2.1091e-12 ; -{3759.} BZFUO2 + C10H17O3O2 = BZFU_APhO4 : 3.4641e-13 ; -{3760.} BZFUO2 + C10H17O5O2 = BZFU_APhO6 : 1.014e-12 ; -{3761.} BZFUO2 + C10H17O7O2 = BZFU_APhO8 : 1.8188e-12 ; -{3762.} BZFUO2 + APINAO2 = BZFU_AP01 : 3.4641e-13 ; -{3763.} BZFUO2 + APINBO2 = BZFU_AP02 : 3.4641e-13 ; -{3764.} BZFUO2 + APINCO2 = BZFU_AP03 : 3.4641e-13 ; -{3765.} BZFUO2 + C107O2 = BZFU_AP04 : 3.4641e-13 ; -{3766.} BZFUO2 + C109O2 = BZFU_AP05 : 3.4641e-13 ; -{3767.} BZFUO2 + C106O2 = BZFU_AP06 : 3.4641e-13 ; -{3768.} BZFUO2 + C920CO3 = BZFU_AP07 : 3.4641e-13 ; -{3769.} BZFUO2 + C108O2 = BZFU_AP08 : 3.4641e-13 ; -{3770.} BZFUO2 + PINALO2 = BZFU_AP09 : 3.4641e-13 ; -{3771.} BZFUO2 + C96CO3 = BZFU_AP10 : 3.4641e-13 ; -{3772.} BZFUO2 + NAPINAO2 = BZFU_AP11N : 3.4641e-13 ; -{3773.} BZFUO2 + NAPINBO2 = BZFU_AP12N : 3.4641e-13 ; -{3774.} BZFUO2 + NC102O2 = BZFU_AP13N : 1.4725e-12 ; -{3775.} BZFUO2 + NC101O2 = BZFU_AP14N : 1.014e-12 ; -{3776.} BZFUO2 + C96O2 = BZFU_AP15 : 3.4641e-13 ; -{3777.} BZFUO2 + C89CO3 = BZFU_AP16 : 3.4641e-13 ; -{3778.} BZFUO2 + C920O2 = BZFU_AP17 : 3.4641e-13 ; -{3779.} BZFUO2 + C97O2 = BZFU_AP18 : 3.4641e-13 ; -{3780.} BZFUO2 + C85CO3 = BZFU_AP19 : 3.4641e-13 ; -{3781.} BZFUO2 + C811CO3 = BZFU_AP20 : 3.4641e-13 ; -{3782.} BZFUO2 + C921O2 = BZFU_AP21 : 3.4641e-13 ; -{3783.} BZFUO2 + C98O2 = BZFU_AP22 : 3.4641e-13 ; -{3784.} BZFUO2 + C922O2 = BZFU_AP23 : 3.4641e-13 ; -{3785.} BZFUO2 + C85O2 = BZFU_AP24 : 3.4641e-13 ; -{3786.} BZFUO2 + C89O2 = BZFU_AP25 : 3.4641e-13 ; -{3787.} BZFUO2 + C86O2 = BZFU_AP26 : 3.4641e-13 ; -{3788.} BZFUO2 + C811O2 = BZFU_AP27 : 3.4641e-13 ; -{3789.} BZFUO2 + C810O2 = BZFU_AP28 : 3.4641e-13 ; -{3790.} BZFUO2 + C812O2 = BZFU_AP29 : 3.4641e-13 ; -{3791.} BZFUO2 + C813O2 = BZFU_AP30 : 3.4641e-13 ; -{3792.} BZFUO2 + C721CO3 = BZFU_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCOHCO3 -{3793.} HCOCOHCO3 + C10H15O2O2 = C3a_APoO3 : 3.4641e-13 ; -{3794.} HCOCOHCO3 + C10H15O4O2 = C3a_APoO5 : 3.4641e-13 ; -{3795.} HCOCOHCO3 + C10H15O6O2 = C3a_APoO7 : 1.4725e-12 ; -{3796.} HCOCOHCO3 + C10H15O8O2 = C3a_APoO9 : 2.1091e-12 ; -{3797.} HCOCOHCO3 + C10H15O10O2 = C3a_APoO11 : 2.4495e-12 ; -{3798.} HCOCOHCO3 + C10H15O12O2 = C3a_APoO13 : 2.4495e-12 ; -{3799.} HCOCOHCO3 + C10H15O3O2 = C3a_APoO4 : 3.4641e-13 ; -{3800.} HCOCOHCO3 + C10H15O5O2 = C3a_APoO6 : 1.014e-12 ; -{3801.} HCOCOHCO3 + C10H15O7O2 = C3a_APoO8 : 1.8188e-12 ; -{3802.} HCOCOHCO3 + C10H15O9O2 = C3a_APoO10 : 2.3639e-12 ; -{3803.} HCOCOHCO3 + C10H15O11O2 = C3a_APoO12 : 2.4495e-12 ; -{3804.} HCOCOHCO3 + C10H17O4O2 = C3a_APhO5 : 3.4641e-13 ; -{3805.} HCOCOHCO3 + C10H17O6O2 = C3a_APhO7 : 1.4725e-12 ; -{3806.} HCOCOHCO3 + C10H17O8O2 = C3a_APhO9 : 2.1091e-12 ; -{3807.} HCOCOHCO3 + C10H17O3O2 = C3a_APhO4 : 3.4641e-13 ; -{3808.} HCOCOHCO3 + C10H17O5O2 = C3a_APhO6 : 1.014e-12 ; -{3809.} HCOCOHCO3 + C10H17O7O2 = C3a_APhO8 : 1.8188e-12 ; -{3810.} HCOCOHCO3 + APINAO2 = C3a_AP01 : 3.4641e-13 ; -{3811.} HCOCOHCO3 + APINBO2 = C3a_AP02 : 3.4641e-13 ; -{3812.} HCOCOHCO3 + APINCO2 = C3a_AP03 : 3.4641e-13 ; -{3813.} HCOCOHCO3 + C107O2 = C3a_AP04 : 3.4641e-13 ; -{3814.} HCOCOHCO3 + C109O2 = C3a_AP05 : 3.4641e-13 ; -{3815.} HCOCOHCO3 + C106O2 = C3a_AP06 : 3.4641e-13 ; -{3816.} HCOCOHCO3 + C920CO3 = C3a_AP07 : 3.4641e-13 ; -{3817.} HCOCOHCO3 + C108O2 = C3a_AP08 : 3.4641e-13 ; -{3818.} HCOCOHCO3 + PINALO2 = C3a_AP09 : 3.4641e-13 ; -{3819.} HCOCOHCO3 + C96CO3 = C3a_AP10 : 3.4641e-13 ; -{3820.} HCOCOHCO3 + NAPINAO2 = C3a_AP11N : 3.4641e-13 ; -{3821.} HCOCOHCO3 + NAPINBO2 = C3a_AP12N : 3.4641e-13 ; -{3822.} HCOCOHCO3 + NC102O2 = C3a_AP13N : 1.4725e-12 ; -{3823.} HCOCOHCO3 + NC101O2 = C3a_AP14N : 1.014e-12 ; -{3824.} HCOCOHCO3 + C96O2 = C3a_AP15 : 3.4641e-13 ; -{3825.} HCOCOHCO3 + C89CO3 = C3a_AP16 : 3.4641e-13 ; -{3826.} HCOCOHCO3 + C920O2 = C3a_AP17 : 3.4641e-13 ; -{3827.} HCOCOHCO3 + C97O2 = C3a_AP18 : 3.4641e-13 ; -{3828.} HCOCOHCO3 + C85CO3 = C3a_AP19 : 3.4641e-13 ; -{3829.} HCOCOHCO3 + C811CO3 = C3a_AP20 : 3.4641e-13 ; -{3830.} HCOCOHCO3 + C921O2 = C3a_AP21 : 3.4641e-13 ; -{3831.} HCOCOHCO3 + C98O2 = C3a_AP22 : 3.4641e-13 ; -{3832.} HCOCOHCO3 + C922O2 = C3a_AP23 : 3.4641e-13 ; -{3833.} HCOCOHCO3 + C85O2 = C3a_AP24 : 3.4641e-13 ; -{3834.} HCOCOHCO3 + C89O2 = C3a_AP25 : 3.4641e-13 ; -{3835.} HCOCOHCO3 + C86O2 = C3a_AP26 : 3.4641e-13 ; -{3836.} HCOCOHCO3 + C811O2 = C3a_AP27 : 3.4641e-13 ; -{3837.} HCOCOHCO3 + C810O2 = C3a_AP28 : 3.4641e-13 ; -{3838.} HCOCOHCO3 + C812O2 = C3a_AP29 : 3.4641e-13 ; -{3839.} HCOCOHCO3 + C813O2 = C3a_AP30 : 3.4641e-13 ; -{3840.} HCOCOHCO3 + C721CO3 = C3a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: CATEC1O2 -{3841.} CATEC1O2 + C10H15O2O2 = CATE_APoO3 : 3.4641e-13 ; -{3842.} CATEC1O2 + C10H15O4O2 = CATE_APoO5 : 3.4641e-13 ; -{3843.} CATEC1O2 + C10H15O6O2 = CATE_APoO7 : 1.4725e-12 ; -{3844.} CATEC1O2 + C10H15O8O2 = CATE_APoO9 : 2.1091e-12 ; -{3845.} CATEC1O2 + C10H15O10O2 = CATE_APoO11 : 2.4495e-12 ; -{3846.} CATEC1O2 + C10H15O12O2 = CATE_APoO13 : 2.4495e-12 ; -{3847.} CATEC1O2 + C10H15O3O2 = CATE_APoO4 : 3.4641e-13 ; -{3848.} CATEC1O2 + C10H15O5O2 = CATE_APoO6 : 1.014e-12 ; -{3849.} CATEC1O2 + C10H15O7O2 = CATE_APoO8 : 1.8188e-12 ; -{3850.} CATEC1O2 + C10H15O9O2 = CATE_APoO10 : 2.3639e-12 ; -{3851.} CATEC1O2 + C10H15O11O2 = CATE_APoO12 : 2.4495e-12 ; -{3852.} CATEC1O2 + C10H17O4O2 = CATE_APhO5 : 3.4641e-13 ; -{3853.} CATEC1O2 + C10H17O6O2 = CATE_APhO7 : 1.4725e-12 ; -{3854.} CATEC1O2 + C10H17O8O2 = CATE_APhO9 : 2.1091e-12 ; -{3855.} CATEC1O2 + C10H17O3O2 = CATE_APhO4 : 3.4641e-13 ; -{3856.} CATEC1O2 + C10H17O5O2 = CATE_APhO6 : 1.014e-12 ; -{3857.} CATEC1O2 + C10H17O7O2 = CATE_APhO8 : 1.8188e-12 ; -{3858.} CATEC1O2 + APINAO2 = CATE_AP01 : 3.4641e-13 ; -{3859.} CATEC1O2 + APINBO2 = CATE_AP02 : 3.4641e-13 ; -{3860.} CATEC1O2 + APINCO2 = CATE_AP03 : 3.4641e-13 ; -{3861.} CATEC1O2 + C107O2 = CATE_AP04 : 3.4641e-13 ; -{3862.} CATEC1O2 + C109O2 = CATE_AP05 : 3.4641e-13 ; -{3863.} CATEC1O2 + C106O2 = CATE_AP06 : 3.4641e-13 ; -{3864.} CATEC1O2 + C920CO3 = CATE_AP07 : 3.4641e-13 ; -{3865.} CATEC1O2 + C108O2 = CATE_AP08 : 3.4641e-13 ; -{3866.} CATEC1O2 + PINALO2 = CATE_AP09 : 3.4641e-13 ; -{3867.} CATEC1O2 + C96CO3 = CATE_AP10 : 3.4641e-13 ; -{3868.} CATEC1O2 + NAPINAO2 = CATE_AP11N : 3.4641e-13 ; -{3869.} CATEC1O2 + NAPINBO2 = CATE_AP12N : 3.4641e-13 ; -{3870.} CATEC1O2 + NC102O2 = CATE_AP13N : 1.4725e-12 ; -{3871.} CATEC1O2 + NC101O2 = CATE_AP14N : 1.014e-12 ; -{3872.} CATEC1O2 + C96O2 = CATE_AP15 : 3.4641e-13 ; -{3873.} CATEC1O2 + C89CO3 = CATE_AP16 : 3.4641e-13 ; -{3874.} CATEC1O2 + C920O2 = CATE_AP17 : 3.4641e-13 ; -{3875.} CATEC1O2 + C97O2 = CATE_AP18 : 3.4641e-13 ; -{3876.} CATEC1O2 + C85CO3 = CATE_AP19 : 3.4641e-13 ; -{3877.} CATEC1O2 + C811CO3 = CATE_AP20 : 3.4641e-13 ; -{3878.} CATEC1O2 + C921O2 = CATE_AP21 : 3.4641e-13 ; -{3879.} CATEC1O2 + C98O2 = CATE_AP22 : 3.4641e-13 ; -{3880.} CATEC1O2 + C922O2 = CATE_AP23 : 3.4641e-13 ; -{3881.} CATEC1O2 + C85O2 = CATE_AP24 : 3.4641e-13 ; -{3882.} CATEC1O2 + C89O2 = CATE_AP25 : 3.4641e-13 ; -{3883.} CATEC1O2 + C86O2 = CATE_AP26 : 3.4641e-13 ; -{3884.} CATEC1O2 + C811O2 = CATE_AP27 : 3.4641e-13 ; -{3885.} CATEC1O2 + C810O2 = CATE_AP28 : 3.4641e-13 ; -{3886.} CATEC1O2 + C812O2 = CATE_AP29 : 3.4641e-13 ; -{3887.} CATEC1O2 + C813O2 = CATE_AP30 : 3.4641e-13 ; -{3888.} CATEC1O2 + C721CO3 = CATE_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCO3 -{3889.} HCOCO3 + C10H15O2O2 = C2a_APoO3 : 3.4641e-13 ; -{3890.} HCOCO3 + C10H15O4O2 = C2a_APoO5 : 3.4641e-13 ; -{3891.} HCOCO3 + C10H15O6O2 = C2a_APoO7 : 1.4725e-12 ; -{3892.} HCOCO3 + C10H15O8O2 = C2a_APoO9 : 2.1091e-12 ; -{3893.} HCOCO3 + C10H15O10O2 = C2a_APoO11 : 2.4495e-12 ; -{3894.} HCOCO3 + C10H15O12O2 = C2a_APoO13 : 2.4495e-12 ; -{3895.} HCOCO3 + C10H15O3O2 = C2a_APoO4 : 3.4641e-13 ; -{3896.} HCOCO3 + C10H15O5O2 = C2a_APoO6 : 1.014e-12 ; -{3897.} HCOCO3 + C10H15O7O2 = C2a_APoO8 : 1.8188e-12 ; -{3898.} HCOCO3 + C10H15O9O2 = C2a_APoO10 : 2.3639e-12 ; -{3899.} HCOCO3 + C10H15O11O2 = C2a_APoO12 : 2.4495e-12 ; -{3900.} HCOCO3 + C10H17O4O2 = C2a_APhO5 : 3.4641e-13 ; -{3901.} HCOCO3 + C10H17O6O2 = C2a_APhO7 : 1.4725e-12 ; -{3902.} HCOCO3 + C10H17O8O2 = C2a_APhO9 : 2.1091e-12 ; -{3903.} HCOCO3 + C10H17O3O2 = C2a_APhO4 : 3.4641e-13 ; -{3904.} HCOCO3 + C10H17O5O2 = C2a_APhO6 : 1.014e-12 ; -{3905.} HCOCO3 + C10H17O7O2 = C2a_APhO8 : 1.8188e-12 ; -{3906.} HCOCO3 + APINAO2 = C2a_AP01 : 3.4641e-13 ; -{3907.} HCOCO3 + APINBO2 = C2a_AP02 : 3.4641e-13 ; -{3908.} HCOCO3 + APINCO2 = C2a_AP03 : 3.4641e-13 ; -{3909.} HCOCO3 + C107O2 = C2a_AP04 : 3.4641e-13 ; -{3910.} HCOCO3 + C109O2 = C2a_AP05 : 3.4641e-13 ; -{3911.} HCOCO3 + C106O2 = C2a_AP06 : 3.4641e-13 ; -{3912.} HCOCO3 + C920CO3 = C2a_AP07 : 3.4641e-13 ; -{3913.} HCOCO3 + C108O2 = C2a_AP08 : 3.4641e-13 ; -{3914.} HCOCO3 + PINALO2 = C2a_AP09 : 3.4641e-13 ; -{3915.} HCOCO3 + C96CO3 = C2a_AP10 : 3.4641e-13 ; -{3916.} HCOCO3 + NAPINAO2 = C2a_AP11N : 3.4641e-13 ; -{3917.} HCOCO3 + NAPINBO2 = C2a_AP12N : 3.4641e-13 ; -{3918.} HCOCO3 + NC102O2 = C2a_AP13N : 1.4725e-12 ; -{3919.} HCOCO3 + NC101O2 = C2a_AP14N : 1.014e-12 ; -{3920.} HCOCO3 + C96O2 = C2a_AP15 : 3.4641e-13 ; -{3921.} HCOCO3 + C89CO3 = C2a_AP16 : 3.4641e-13 ; -{3922.} HCOCO3 + C920O2 = C2a_AP17 : 3.4641e-13 ; -{3923.} HCOCO3 + C97O2 = C2a_AP18 : 3.4641e-13 ; -{3924.} HCOCO3 + C85CO3 = C2a_AP19 : 3.4641e-13 ; -{3925.} HCOCO3 + C811CO3 = C2a_AP20 : 3.4641e-13 ; -{3926.} HCOCO3 + C921O2 = C2a_AP21 : 3.4641e-13 ; -{3927.} HCOCO3 + C98O2 = C2a_AP22 : 3.4641e-13 ; -{3928.} HCOCO3 + C922O2 = C2a_AP23 : 3.4641e-13 ; -{3929.} HCOCO3 + C85O2 = C2a_AP24 : 3.4641e-13 ; -{3930.} HCOCO3 + C89O2 = C2a_AP25 : 3.4641e-13 ; -{3931.} HCOCO3 + C86O2 = C2a_AP26 : 3.4641e-13 ; -{3932.} HCOCO3 + C811O2 = C2a_AP27 : 3.4641e-13 ; -{3933.} HCOCO3 + C810O2 = C2a_AP28 : 3.4641e-13 ; -{3934.} HCOCO3 + C812O2 = C2a_AP29 : 3.4641e-13 ; -{3935.} HCOCO3 + C813O2 = C2a_AP30 : 3.4641e-13 ; -{3936.} HCOCO3 + C721CO3 = C2a_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: HCOCH2O2 -{3937.} HCOCH2O2 + C10H15O2O2 = C2b_APoO3 : 3.4641e-13 ; -{3938.} HCOCH2O2 + C10H15O4O2 = C2b_APoO5 : 3.4641e-13 ; -{3939.} HCOCH2O2 + C10H15O6O2 = C2b_APoO7 : 1.4725e-12 ; -{3940.} HCOCH2O2 + C10H15O8O2 = C2b_APoO9 : 2.1091e-12 ; -{3941.} HCOCH2O2 + C10H15O10O2 = C2b_APoO11 : 2.4495e-12 ; -{3942.} HCOCH2O2 + C10H15O12O2 = C2b_APoO13 : 2.4495e-12 ; -{3943.} HCOCH2O2 + C10H15O3O2 = C2b_APoO4 : 3.4641e-13 ; -{3944.} HCOCH2O2 + C10H15O5O2 = C2b_APoO6 : 1.014e-12 ; -{3945.} HCOCH2O2 + C10H15O7O2 = C2b_APoO8 : 1.8188e-12 ; -{3946.} HCOCH2O2 + C10H15O9O2 = C2b_APoO10 : 2.3639e-12 ; -{3947.} HCOCH2O2 + C10H15O11O2 = C2b_APoO12 : 2.4495e-12 ; -{3948.} HCOCH2O2 + C10H17O4O2 = C2b_APhO5 : 3.4641e-13 ; -{3949.} HCOCH2O2 + C10H17O6O2 = C2b_APhO7 : 1.4725e-12 ; -{3950.} HCOCH2O2 + C10H17O8O2 = C2b_APhO9 : 2.1091e-12 ; -{3951.} HCOCH2O2 + C10H17O3O2 = C2b_APhO4 : 3.4641e-13 ; -{3952.} HCOCH2O2 + C10H17O5O2 = C2b_APhO6 : 1.014e-12 ; -{3953.} HCOCH2O2 + C10H17O7O2 = C2b_APhO8 : 1.8188e-12 ; -{3954.} HCOCH2O2 + APINAO2 = C2b_AP01 : 3.4641e-13 ; -{3955.} HCOCH2O2 + APINBO2 = C2b_AP02 : 3.4641e-13 ; -{3956.} HCOCH2O2 + APINCO2 = C2b_AP03 : 3.4641e-13 ; -{3957.} HCOCH2O2 + C107O2 = C2b_AP04 : 3.4641e-13 ; -{3958.} HCOCH2O2 + C109O2 = C2b_AP05 : 3.4641e-13 ; -{3959.} HCOCH2O2 + C106O2 = C2b_AP06 : 3.4641e-13 ; -{3960.} HCOCH2O2 + C920CO3 = C2b_AP07 : 3.4641e-13 ; -{3961.} HCOCH2O2 + C108O2 = C2b_AP08 : 3.4641e-13 ; -{3962.} HCOCH2O2 + PINALO2 = C2b_AP09 : 3.4641e-13 ; -{3963.} HCOCH2O2 + C96CO3 = C2b_AP10 : 3.4641e-13 ; -{3964.} HCOCH2O2 + NAPINAO2 = C2b_AP11N : 3.4641e-13 ; -{3965.} HCOCH2O2 + NAPINBO2 = C2b_AP12N : 3.4641e-13 ; -{3966.} HCOCH2O2 + NC102O2 = C2b_AP13N : 1.4725e-12 ; -{3967.} HCOCH2O2 + NC101O2 = C2b_AP14N : 1.014e-12 ; -{3968.} HCOCH2O2 + C96O2 = C2b_AP15 : 3.4641e-13 ; -{3969.} HCOCH2O2 + C89CO3 = C2b_AP16 : 3.4641e-13 ; -{3970.} HCOCH2O2 + C920O2 = C2b_AP17 : 3.4641e-13 ; -{3971.} HCOCH2O2 + C97O2 = C2b_AP18 : 3.4641e-13 ; -{3972.} HCOCH2O2 + C85CO3 = C2b_AP19 : 3.4641e-13 ; -{3973.} HCOCH2O2 + C811CO3 = C2b_AP20 : 3.4641e-13 ; -{3974.} HCOCH2O2 + C921O2 = C2b_AP21 : 3.4641e-13 ; -{3975.} HCOCH2O2 + C98O2 = C2b_AP22 : 3.4641e-13 ; -{3976.} HCOCH2O2 + C922O2 = C2b_AP23 : 3.4641e-13 ; -{3977.} HCOCH2O2 + C85O2 = C2b_AP24 : 3.4641e-13 ; -{3978.} HCOCH2O2 + C89O2 = C2b_AP25 : 3.4641e-13 ; -{3979.} HCOCH2O2 + C86O2 = C2b_AP26 : 3.4641e-13 ; -{3980.} HCOCH2O2 + C811O2 = C2b_AP27 : 3.4641e-13 ; -{3981.} HCOCH2O2 + C810O2 = C2b_AP28 : 3.4641e-13 ; -{3982.} HCOCH2O2 + C812O2 = C2b_AP29 : 3.4641e-13 ; -{3983.} HCOCH2O2 + C813O2 = C2b_AP30 : 3.4641e-13 ; -{3984.} HCOCH2O2 + C721CO3 = C2b_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NPHEN1O2 -{3985.} NPHEN1O2 + C10H15O2O2 = NPHb_APoO3 : 3.4641e-13 ; -{3986.} NPHEN1O2 + C10H15O4O2 = NPHb_APoO5 : 3.4641e-13 ; -{3987.} NPHEN1O2 + C10H15O6O2 = NPHb_APoO7 : 1.4725e-12 ; -{3988.} NPHEN1O2 + C10H15O8O2 = NPHb_APoO9 : 2.1091e-12 ; -{3989.} NPHEN1O2 + C10H15O10O2 = NPHb_APoO11 : 2.4495e-12 ; -{3990.} NPHEN1O2 + C10H15O12O2 = NPHb_APoO13 : 2.4495e-12 ; -{3991.} NPHEN1O2 + C10H15O3O2 = NPHb_APoO4 : 3.4641e-13 ; -{3992.} NPHEN1O2 + C10H15O5O2 = NPHb_APoO6 : 1.014e-12 ; -{3993.} NPHEN1O2 + C10H15O7O2 = NPHb_APoO8 : 1.8188e-12 ; -{3994.} NPHEN1O2 + C10H15O9O2 = NPHb_APoO10 : 2.3639e-12 ; -{3995.} NPHEN1O2 + C10H15O11O2 = NPHb_APoO12 : 2.4495e-12 ; -{3996.} NPHEN1O2 + C10H17O4O2 = NPHb_APhO5 : 3.4641e-13 ; -{3997.} NPHEN1O2 + C10H17O6O2 = NPHb_APhO7 : 1.4725e-12 ; -{3998.} NPHEN1O2 + C10H17O8O2 = NPHb_APhO9 : 2.1091e-12 ; -{3999.} NPHEN1O2 + C10H17O3O2 = NPHb_APhO4 : 3.4641e-13 ; -{4000.} NPHEN1O2 + C10H17O5O2 = NPHb_APhO6 : 1.014e-12 ; -{4001.} NPHEN1O2 + C10H17O7O2 = NPHb_APhO8 : 1.8188e-12 ; -{4002.} NPHEN1O2 + APINAO2 = NPHb_AP01 : 3.4641e-13 ; -{4003.} NPHEN1O2 + APINBO2 = NPHb_AP02 : 3.4641e-13 ; -{4004.} NPHEN1O2 + APINCO2 = NPHb_AP03 : 3.4641e-13 ; -{4005.} NPHEN1O2 + C107O2 = NPHb_AP04 : 3.4641e-13 ; -{4006.} NPHEN1O2 + C109O2 = NPHb_AP05 : 3.4641e-13 ; -{4007.} NPHEN1O2 + C106O2 = NPHb_AP06 : 3.4641e-13 ; -{4008.} NPHEN1O2 + C920CO3 = NPHb_AP07 : 3.4641e-13 ; -{4009.} NPHEN1O2 + C108O2 = NPHb_AP08 : 3.4641e-13 ; -{4010.} NPHEN1O2 + PINALO2 = NPHb_AP09 : 3.4641e-13 ; -{4011.} NPHEN1O2 + C96CO3 = NPHb_AP10 : 3.4641e-13 ; -{4012.} NPHEN1O2 + NAPINAO2 = NPHb_AP11N : 3.4641e-13 ; -{4013.} NPHEN1O2 + NAPINBO2 = NPHb_AP12N : 3.4641e-13 ; -{4014.} NPHEN1O2 + NC102O2 = NPHb_AP13N : 1.4725e-12 ; -{4015.} NPHEN1O2 + NC101O2 = NPHb_AP14N : 1.014e-12 ; -{4016.} NPHEN1O2 + C96O2 = NPHb_AP15 : 3.4641e-13 ; -{4017.} NPHEN1O2 + C89CO3 = NPHb_AP16 : 3.4641e-13 ; -{4018.} NPHEN1O2 + C920O2 = NPHb_AP17 : 3.4641e-13 ; -{4019.} NPHEN1O2 + C97O2 = NPHb_AP18 : 3.4641e-13 ; -{4020.} NPHEN1O2 + C85CO3 = NPHb_AP19 : 3.4641e-13 ; -{4021.} NPHEN1O2 + C811CO3 = NPHb_AP20 : 3.4641e-13 ; -{4022.} NPHEN1O2 + C921O2 = NPHb_AP21 : 3.4641e-13 ; -{4023.} NPHEN1O2 + C98O2 = NPHb_AP22 : 3.4641e-13 ; -{4024.} NPHEN1O2 + C922O2 = NPHb_AP23 : 3.4641e-13 ; -{4025.} NPHEN1O2 + C85O2 = NPHb_AP24 : 3.4641e-13 ; -{4026.} NPHEN1O2 + C89O2 = NPHb_AP25 : 3.4641e-13 ; -{4027.} NPHEN1O2 + C86O2 = NPHb_AP26 : 3.4641e-13 ; -{4028.} NPHEN1O2 + C811O2 = NPHb_AP27 : 3.4641e-13 ; -{4029.} NPHEN1O2 + C810O2 = NPHb_AP28 : 3.4641e-13 ; -{4030.} NPHEN1O2 + C812O2 = NPHb_AP29 : 3.4641e-13 ; -{4031.} NPHEN1O2 + C813O2 = NPHb_AP30 : 3.4641e-13 ; -{4032.} NPHEN1O2 + C721CO3 = NPHb_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NNCATECO2 -{4033.} NNCATECO2 + C10H15O2O2 = NNC_APoO3 : 6.3246e-12 ; -{4034.} NNCATECO2 + C10H15O4O2 = NNC_APoO5 : 6.3246e-12 ; -{4035.} NNCATECO2 + C10H15O6O2 = NNC_APoO7 : 2.6884e-11 ; -{4036.} NNCATECO2 + C10H15O8O2 = NNC_APoO9 : 3.8506e-11 ; -{4037.} NNCATECO2 + C10H15O10O2 = NNC_APoO11 : 4.4721e-11 ; -{4038.} NNCATECO2 + C10H15O12O2 = NNC_APoO13 : 4.4721e-11 ; -{4039.} NNCATECO2 + C10H15O3O2 = NNC_APoO4 : 6.3246e-12 ; -{4040.} NNCATECO2 + C10H15O5O2 = NNC_APoO6 : 1.8513e-11 ; -{4041.} NNCATECO2 + C10H15O7O2 = NNC_APoO8 : 3.3207e-11 ; -{4042.} NNCATECO2 + C10H15O9O2 = NNC_APoO10 : 4.3159e-11 ; -{4043.} NNCATECO2 + C10H15O11O2 = NNC_APoO12 : 4.4721e-11 ; -{4044.} NNCATECO2 + C10H17O4O2 = NNC_APhO5 : 6.3246e-12 ; -{4045.} NNCATECO2 + C10H17O6O2 = NNC_APhO7 : 2.6884e-11 ; -{4046.} NNCATECO2 + C10H17O8O2 = NNC_APhO9 : 3.8506e-11 ; -{4047.} NNCATECO2 + C10H17O3O2 = NNC_APhO4 : 6.3246e-12 ; -{4048.} NNCATECO2 + C10H17O5O2 = NNC_APhO6 : 1.8513e-11 ; -{4049.} NNCATECO2 + C10H17O7O2 = NNC_APhO8 : 3.3207e-11 ; -{4050.} NNCATECO2 + APINAO2 = NNC_AP01 : 6.3246e-12 ; -{4051.} NNCATECO2 + APINBO2 = NNC_AP02 : 6.3246e-12 ; -{4052.} NNCATECO2 + APINCO2 = NNC_AP03 : 6.3246e-12 ; -{4053.} NNCATECO2 + C107O2 = NNC_AP04 : 6.3246e-12 ; -{4054.} NNCATECO2 + C109O2 = NNC_AP05 : 6.3246e-12 ; -{4055.} NNCATECO2 + C106O2 = NNC_AP06 : 6.3246e-12 ; -{4056.} NNCATECO2 + C920CO3 = NNC_AP07 : 6.3246e-12 ; -{4057.} NNCATECO2 + C108O2 = NNC_AP08 : 6.3246e-12 ; -{4058.} NNCATECO2 + PINALO2 = NNC_AP09 : 6.3246e-12 ; -{4059.} NNCATECO2 + C96CO3 = NNC_AP10 : 6.3246e-12 ; -{4060.} NNCATECO2 + NAPINAO2 = NNC_AP11N : 6.3246e-12 ; -{4061.} NNCATECO2 + NAPINBO2 = NNC_AP12N : 6.3246e-12 ; -{4062.} NNCATECO2 + NC102O2 = NNC_AP13N : 2.6884e-11 ; -{4063.} NNCATECO2 + NC101O2 = NNC_AP14N : 1.8513e-11 ; -{4064.} NNCATECO2 + C96O2 = NNC_AP15 : 6.3246e-12 ; -{4065.} NNCATECO2 + C89CO3 = NNC_AP16 : 6.3246e-12 ; -{4066.} NNCATECO2 + C920O2 = NNC_AP17 : 6.3246e-12 ; -{4067.} NNCATECO2 + C97O2 = NNC_AP18 : 6.3246e-12 ; -{4068.} NNCATECO2 + C85CO3 = NNC_AP19 : 6.3246e-12 ; -{4069.} NNCATECO2 + C811CO3 = NNC_AP20 : 6.3246e-12 ; -{4070.} NNCATECO2 + C921O2 = NNC_AP21 : 6.3246e-12 ; -{4071.} NNCATECO2 + C98O2 = NNC_AP22 : 6.3246e-12 ; -{4072.} NNCATECO2 + C922O2 = NNC_AP23 : 6.3246e-12 ; -{4073.} NNCATECO2 + C85O2 = NNC_AP24 : 6.3246e-12 ; -{4074.} NNCATECO2 + C89O2 = NNC_AP25 : 6.3246e-12 ; -{4075.} NNCATECO2 + C86O2 = NNC_AP26 : 6.3246e-12 ; -{4076.} NNCATECO2 + C811O2 = NNC_AP27 : 6.3246e-12 ; -{4077.} NNCATECO2 + C810O2 = NNC_AP28 : 6.3246e-12 ; -{4078.} NNCATECO2 + C812O2 = NNC_AP29 : 6.3246e-12 ; -{4079.} NNCATECO2 + C813O2 = NNC_AP30 : 6.3246e-12 ; -{4080.} NNCATECO2 + C721CO3 = NNC_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: NCATECO2 -{4081.} NCATECO2 + C10H15O2O2 = NCAT_APoO3 : 6.3246e-12 ; -{4082.} NCATECO2 + C10H15O4O2 = NCAT_APoO5 : 6.3246e-12 ; -{4083.} NCATECO2 + C10H15O6O2 = NCAT_APoO7 : 2.6884e-11 ; -{4084.} NCATECO2 + C10H15O8O2 = NCAT_APoO9 : 3.8506e-11 ; -{4085.} NCATECO2 + C10H15O10O2 = NCAT_APoO11 : 4.4721e-11 ; -{4086.} NCATECO2 + C10H15O12O2 = NCAT_APoO13 : 4.4721e-11 ; -{4087.} NCATECO2 + C10H15O3O2 = NCAT_APoO4 : 6.3246e-12 ; -{4088.} NCATECO2 + C10H15O5O2 = NCAT_APoO6 : 1.8513e-11 ; -{4089.} NCATECO2 + C10H15O7O2 = NCAT_APoO8 : 3.3207e-11 ; -{4090.} NCATECO2 + C10H15O9O2 = NCAT_APoO10 : 4.3159e-11 ; -{4091.} NCATECO2 + C10H15O11O2 = NCAT_APoO12 : 4.4721e-11 ; -{4092.} NCATECO2 + C10H17O4O2 = NCAT_APhO5 : 6.3246e-12 ; -{4093.} NCATECO2 + C10H17O6O2 = NCAT_APhO7 : 2.6884e-11 ; -{4094.} NCATECO2 + C10H17O8O2 = NCAT_APhO9 : 3.8506e-11 ; -{4095.} NCATECO2 + C10H17O3O2 = NCAT_APhO4 : 6.3246e-12 ; -{4096.} NCATECO2 + C10H17O5O2 = NCAT_APhO6 : 1.8513e-11 ; -{4097.} NCATECO2 + C10H17O7O2 = NCAT_APhO8 : 3.3207e-11 ; -{4098.} NCATECO2 + APINAO2 = NCAT_AP01 : 6.3246e-12 ; -{4099.} NCATECO2 + APINBO2 = NCAT_AP02 : 6.3246e-12 ; -{4100.} NCATECO2 + APINCO2 = NCAT_AP03 : 6.3246e-12 ; -{4101.} NCATECO2 + C107O2 = NCAT_AP04 : 6.3246e-12 ; -{4102.} NCATECO2 + C109O2 = NCAT_AP05 : 6.3246e-12 ; -{4103.} NCATECO2 + C106O2 = NCAT_AP06 : 6.3246e-12 ; -{4104.} NCATECO2 + C920CO3 = NCAT_AP07 : 6.3246e-12 ; -{4105.} NCATECO2 + C108O2 = NCAT_AP08 : 6.3246e-12 ; -{4106.} NCATECO2 + PINALO2 = NCAT_AP09 : 6.3246e-12 ; -{4107.} NCATECO2 + C96CO3 = NCAT_AP10 : 6.3246e-12 ; -{4108.} NCATECO2 + NAPINAO2 = NCAT_AP11N : 6.3246e-12 ; -{4109.} NCATECO2 + NAPINBO2 = NCAT_AP12N : 6.3246e-12 ; -{4110.} NCATECO2 + NC102O2 = NCAT_AP13N : 2.6884e-11 ; -{4111.} NCATECO2 + NC101O2 = NCAT_AP14N : 1.8513e-11 ; -{4112.} NCATECO2 + C96O2 = NCAT_AP15 : 6.3246e-12 ; -{4113.} NCATECO2 + C89CO3 = NCAT_AP16 : 6.3246e-12 ; -{4114.} NCATECO2 + C920O2 = NCAT_AP17 : 6.3246e-12 ; -{4115.} NCATECO2 + C97O2 = NCAT_AP18 : 6.3246e-12 ; -{4116.} NCATECO2 + C85CO3 = NCAT_AP19 : 6.3246e-12 ; -{4117.} NCATECO2 + C811CO3 = NCAT_AP20 : 6.3246e-12 ; -{4118.} NCATECO2 + C921O2 = NCAT_AP21 : 6.3246e-12 ; -{4119.} NCATECO2 + C98O2 = NCAT_AP22 : 6.3246e-12 ; -{4120.} NCATECO2 + C922O2 = NCAT_AP23 : 6.3246e-12 ; -{4121.} NCATECO2 + C85O2 = NCAT_AP24 : 6.3246e-12 ; -{4122.} NCATECO2 + C89O2 = NCAT_AP25 : 6.3246e-12 ; -{4123.} NCATECO2 + C86O2 = NCAT_AP26 : 6.3246e-12 ; -{4124.} NCATECO2 + C811O2 = NCAT_AP27 : 6.3246e-12 ; -{4125.} NCATECO2 + C810O2 = NCAT_AP28 : 6.3246e-12 ; -{4126.} NCATECO2 + C812O2 = NCAT_AP29 : 6.3246e-12 ; -{4127.} NCATECO2 + C813O2 = NCAT_AP30 : 6.3246e-12 ; -{4128.} NCATECO2 + C721CO3 = NCAT_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: NBZQO2 -{4129.} NBZQO2 + C10H15O2O2 = NBZb_APoO3 : 4.9252e-12 ; -{4130.} NBZQO2 + C10H15O4O2 = NBZb_APoO5 : 4.9252e-12 ; -{4131.} NBZQO2 + C10H15O6O2 = NBZb_APoO7 : 2.0936e-11 ; -{4132.} NBZQO2 + C10H15O8O2 = NBZb_APoO9 : 2.9987e-11 ; -{4133.} NBZQO2 + C10H15O10O2 = NBZb_APoO11 : 3.4827e-11 ; -{4134.} NBZQO2 + C10H15O12O2 = NBZb_APoO13 : 3.4827e-11 ; -{4135.} NBZQO2 + C10H15O3O2 = NBZb_APoO4 : 4.9252e-12 ; -{4136.} NBZQO2 + C10H15O5O2 = NBZb_APoO6 : 1.4417e-11 ; -{4137.} NBZQO2 + C10H15O7O2 = NBZb_APoO8 : 2.586e-11 ; -{4138.} NBZQO2 + C10H15O9O2 = NBZb_APoO10 : 3.361e-11 ; -{4139.} NBZQO2 + C10H15O11O2 = NBZb_APoO12 : 3.4827e-11 ; -{4140.} NBZQO2 + C10H17O4O2 = NBZb_APhO5 : 4.9252e-12 ; -{4141.} NBZQO2 + C10H17O6O2 = NBZb_APhO7 : 2.0936e-11 ; -{4142.} NBZQO2 + C10H17O8O2 = NBZb_APhO9 : 2.9987e-11 ; -{4143.} NBZQO2 + C10H17O3O2 = NBZb_APhO4 : 4.9252e-12 ; -{4144.} NBZQO2 + C10H17O5O2 = NBZb_APhO6 : 1.4417e-11 ; -{4145.} NBZQO2 + C10H17O7O2 = NBZb_APhO8 : 2.586e-11 ; -{4146.} NBZQO2 + APINAO2 = NBZb_AP01 : 4.9252e-12 ; -{4147.} NBZQO2 + APINBO2 = NBZb_AP02 : 4.9252e-12 ; -{4148.} NBZQO2 + APINCO2 = NBZb_AP03 : 4.9252e-12 ; -{4149.} NBZQO2 + C107O2 = NBZb_AP04 : 4.9252e-12 ; -{4150.} NBZQO2 + C109O2 = NBZb_AP05 : 4.9252e-12 ; -{4151.} NBZQO2 + C106O2 = NBZb_AP06 : 4.9252e-12 ; -{4152.} NBZQO2 + C920CO3 = NBZb_AP07 : 4.9252e-12 ; -{4153.} NBZQO2 + C108O2 = NBZb_AP08 : 4.9252e-12 ; -{4154.} NBZQO2 + PINALO2 = NBZb_AP09 : 4.9252e-12 ; -{4155.} NBZQO2 + C96CO3 = NBZb_AP10 : 4.9252e-12 ; -{4156.} NBZQO2 + NAPINAO2 = NBZb_AP11N : 4.9252e-12 ; -{4157.} NBZQO2 + NAPINBO2 = NBZb_AP12N : 4.9252e-12 ; -{4158.} NBZQO2 + NC102O2 = NBZb_AP13N : 2.0936e-11 ; -{4159.} NBZQO2 + NC101O2 = NBZb_AP14N : 1.4417e-11 ; -{4160.} NBZQO2 + C96O2 = NBZb_AP15 : 4.9252e-12 ; -{4161.} NBZQO2 + C89CO3 = NBZb_AP16 : 4.9252e-12 ; -{4162.} NBZQO2 + C920O2 = NBZb_AP17 : 4.9252e-12 ; -{4163.} NBZQO2 + C97O2 = NBZb_AP18 : 4.9252e-12 ; -{4164.} NBZQO2 + C85CO3 = NBZb_AP19 : 4.9252e-12 ; -{4165.} NBZQO2 + C811CO3 = NBZb_AP20 : 4.9252e-12 ; -{4166.} NBZQO2 + C921O2 = NBZb_AP21 : 4.9252e-12 ; -{4167.} NBZQO2 + C98O2 = NBZb_AP22 : 4.9252e-12 ; -{4168.} NBZQO2 + C922O2 = NBZb_AP23 : 4.9252e-12 ; -{4169.} NBZQO2 + C85O2 = NBZb_AP24 : 4.9252e-12 ; -{4170.} NBZQO2 + C89O2 = NBZb_AP25 : 4.9252e-12 ; -{4171.} NBZQO2 + C86O2 = NBZb_AP26 : 4.9252e-12 ; -{4172.} NBZQO2 + C811O2 = NBZb_AP27 : 4.9252e-12 ; -{4173.} NBZQO2 + C810O2 = NBZb_AP28 : 4.9252e-12 ; -{4174.} NBZQO2 + C812O2 = NBZb_AP29 : 4.9252e-12 ; -{4175.} NBZQO2 + C813O2 = NBZb_AP30 : 4.9252e-12 ; -{4176.} NBZQO2 + C721CO3 = NBZb_AP31 : 4.9252e-12 ; -# inter-VOC ROOR formation: PBZQO2 -{4177.} PBZQO2 + C10H15O2O2 = PBZ_APoO3 : 3.4641e-13 ; -{4178.} PBZQO2 + C10H15O4O2 = PBZ_APoO5 : 3.4641e-13 ; -{4179.} PBZQO2 + C10H15O6O2 = PBZ_APoO7 : 1.4725e-12 ; -{4180.} PBZQO2 + C10H15O8O2 = PBZ_APoO9 : 2.1091e-12 ; -{4181.} PBZQO2 + C10H15O10O2 = PBZ_APoO11 : 2.4495e-12 ; -{4182.} PBZQO2 + C10H15O12O2 = PBZ_APoO13 : 2.4495e-12 ; -{4183.} PBZQO2 + C10H15O3O2 = PBZ_APoO4 : 3.4641e-13 ; -{4184.} PBZQO2 + C10H15O5O2 = PBZ_APoO6 : 1.014e-12 ; -{4185.} PBZQO2 + C10H15O7O2 = PBZ_APoO8 : 1.8188e-12 ; -{4186.} PBZQO2 + C10H15O9O2 = PBZ_APoO10 : 2.3639e-12 ; -{4187.} PBZQO2 + C10H15O11O2 = PBZ_APoO12 : 2.4495e-12 ; -{4188.} PBZQO2 + C10H17O4O2 = PBZ_APhO5 : 3.4641e-13 ; -{4189.} PBZQO2 + C10H17O6O2 = PBZ_APhO7 : 1.4725e-12 ; -{4190.} PBZQO2 + C10H17O8O2 = PBZ_APhO9 : 2.1091e-12 ; -{4191.} PBZQO2 + C10H17O3O2 = PBZ_APhO4 : 3.4641e-13 ; -{4192.} PBZQO2 + C10H17O5O2 = PBZ_APhO6 : 1.014e-12 ; -{4193.} PBZQO2 + C10H17O7O2 = PBZ_APhO8 : 1.8188e-12 ; -{4194.} PBZQO2 + APINAO2 = PBZ_AP01 : 3.4641e-13 ; -{4195.} PBZQO2 + APINBO2 = PBZ_AP02 : 3.4641e-13 ; -{4196.} PBZQO2 + APINCO2 = PBZ_AP03 : 3.4641e-13 ; -{4197.} PBZQO2 + C107O2 = PBZ_AP04 : 3.4641e-13 ; -{4198.} PBZQO2 + C109O2 = PBZ_AP05 : 3.4641e-13 ; -{4199.} PBZQO2 + C106O2 = PBZ_AP06 : 3.4641e-13 ; -{4200.} PBZQO2 + C920CO3 = PBZ_AP07 : 3.4641e-13 ; -{4201.} PBZQO2 + C108O2 = PBZ_AP08 : 3.4641e-13 ; -{4202.} PBZQO2 + PINALO2 = PBZ_AP09 : 3.4641e-13 ; -{4203.} PBZQO2 + C96CO3 = PBZ_AP10 : 3.4641e-13 ; -{4204.} PBZQO2 + NAPINAO2 = PBZ_AP11N : 3.4641e-13 ; -{4205.} PBZQO2 + NAPINBO2 = PBZ_AP12N : 3.4641e-13 ; -{4206.} PBZQO2 + NC102O2 = PBZ_AP13N : 1.4725e-12 ; -{4207.} PBZQO2 + NC101O2 = PBZ_AP14N : 1.014e-12 ; -{4208.} PBZQO2 + C96O2 = PBZ_AP15 : 3.4641e-13 ; -{4209.} PBZQO2 + C89CO3 = PBZ_AP16 : 3.4641e-13 ; -{4210.} PBZQO2 + C920O2 = PBZ_AP17 : 3.4641e-13 ; -{4211.} PBZQO2 + C97O2 = PBZ_AP18 : 3.4641e-13 ; -{4212.} PBZQO2 + C85CO3 = PBZ_AP19 : 3.4641e-13 ; -{4213.} PBZQO2 + C811CO3 = PBZ_AP20 : 3.4641e-13 ; -{4214.} PBZQO2 + C921O2 = PBZ_AP21 : 3.4641e-13 ; -{4215.} PBZQO2 + C98O2 = PBZ_AP22 : 3.4641e-13 ; -{4216.} PBZQO2 + C922O2 = PBZ_AP23 : 3.4641e-13 ; -{4217.} PBZQO2 + C85O2 = PBZ_AP24 : 3.4641e-13 ; -{4218.} PBZQO2 + C89O2 = PBZ_AP25 : 3.4641e-13 ; -{4219.} PBZQO2 + C86O2 = PBZ_AP26 : 3.4641e-13 ; -{4220.} PBZQO2 + C811O2 = PBZ_AP27 : 3.4641e-13 ; -{4221.} PBZQO2 + C810O2 = PBZ_AP28 : 3.4641e-13 ; -{4222.} PBZQO2 + C812O2 = PBZ_AP29 : 3.4641e-13 ; -{4223.} PBZQO2 + C813O2 = PBZ_AP30 : 3.4641e-13 ; -{4224.} PBZQO2 + C721CO3 = PBZ_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: MALANHYO2 -{4225.} MALANHYO2 + C10H15O2O2 = MALc_APoO3 : 3.4641e-13 ; -{4226.} MALANHYO2 + C10H15O4O2 = MALc_APoO5 : 3.4641e-13 ; -{4227.} MALANHYO2 + C10H15O6O2 = MALc_APoO7 : 1.4725e-12 ; -{4228.} MALANHYO2 + C10H15O8O2 = MALc_APoO9 : 2.1091e-12 ; -{4229.} MALANHYO2 + C10H15O10O2 = MALc_APoO11 : 2.4495e-12 ; -{4230.} MALANHYO2 + C10H15O12O2 = MALc_APoO13 : 2.4495e-12 ; -{4231.} MALANHYO2 + C10H15O3O2 = MALc_APoO4 : 3.4641e-13 ; -{4232.} MALANHYO2 + C10H15O5O2 = MALc_APoO6 : 1.014e-12 ; -{4233.} MALANHYO2 + C10H15O7O2 = MALc_APoO8 : 1.8188e-12 ; -{4234.} MALANHYO2 + C10H15O9O2 = MALc_APoO10 : 2.3639e-12 ; -{4235.} MALANHYO2 + C10H15O11O2 = MALc_APoO12 : 2.4495e-12 ; -{4236.} MALANHYO2 + C10H17O4O2 = MALc_APhO5 : 3.4641e-13 ; -{4237.} MALANHYO2 + C10H17O6O2 = MALc_APhO7 : 1.4725e-12 ; -{4238.} MALANHYO2 + C10H17O8O2 = MALc_APhO9 : 2.1091e-12 ; -{4239.} MALANHYO2 + C10H17O3O2 = MALc_APhO4 : 3.4641e-13 ; -{4240.} MALANHYO2 + C10H17O5O2 = MALc_APhO6 : 1.014e-12 ; -{4241.} MALANHYO2 + C10H17O7O2 = MALc_APhO8 : 1.8188e-12 ; -{4242.} MALANHYO2 + APINAO2 = MALc_AP01 : 3.4641e-13 ; -{4243.} MALANHYO2 + APINBO2 = MALc_AP02 : 3.4641e-13 ; -{4244.} MALANHYO2 + APINCO2 = MALc_AP03 : 3.4641e-13 ; -{4245.} MALANHYO2 + C107O2 = MALc_AP04 : 3.4641e-13 ; -{4246.} MALANHYO2 + C109O2 = MALc_AP05 : 3.4641e-13 ; -{4247.} MALANHYO2 + C106O2 = MALc_AP06 : 3.4641e-13 ; -{4248.} MALANHYO2 + C920CO3 = MALc_AP07 : 3.4641e-13 ; -{4249.} MALANHYO2 + C108O2 = MALc_AP08 : 3.4641e-13 ; -{4250.} MALANHYO2 + PINALO2 = MALc_AP09 : 3.4641e-13 ; -{4251.} MALANHYO2 + C96CO3 = MALc_AP10 : 3.4641e-13 ; -{4252.} MALANHYO2 + NAPINAO2 = MALc_AP11N : 3.4641e-13 ; -{4253.} MALANHYO2 + NAPINBO2 = MALc_AP12N : 3.4641e-13 ; -{4254.} MALANHYO2 + NC102O2 = MALc_AP13N : 1.4725e-12 ; -{4255.} MALANHYO2 + NC101O2 = MALc_AP14N : 1.014e-12 ; -{4256.} MALANHYO2 + C96O2 = MALc_AP15 : 3.4641e-13 ; -{4257.} MALANHYO2 + C89CO3 = MALc_AP16 : 3.4641e-13 ; -{4258.} MALANHYO2 + C920O2 = MALc_AP17 : 3.4641e-13 ; -{4259.} MALANHYO2 + C97O2 = MALc_AP18 : 3.4641e-13 ; -{4260.} MALANHYO2 + C85CO3 = MALc_AP19 : 3.4641e-13 ; -{4261.} MALANHYO2 + C811CO3 = MALc_AP20 : 3.4641e-13 ; -{4262.} MALANHYO2 + C921O2 = MALc_AP21 : 3.4641e-13 ; -{4263.} MALANHYO2 + C98O2 = MALc_AP22 : 3.4641e-13 ; -{4264.} MALANHYO2 + C922O2 = MALc_AP23 : 3.4641e-13 ; -{4265.} MALANHYO2 + C85O2 = MALc_AP24 : 3.4641e-13 ; -{4266.} MALANHYO2 + C89O2 = MALc_AP25 : 3.4641e-13 ; -{4267.} MALANHYO2 + C86O2 = MALc_AP26 : 3.4641e-13 ; -{4268.} MALANHYO2 + C811O2 = MALc_AP27 : 3.4641e-13 ; -{4269.} MALANHYO2 + C810O2 = MALc_AP28 : 3.4641e-13 ; -{4270.} MALANHYO2 + C812O2 = MALc_AP29 : 3.4641e-13 ; -{4271.} MALANHYO2 + C813O2 = MALc_AP30 : 3.4641e-13 ; -{4272.} MALANHYO2 + C721CO3 = MALc_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: NDNPHENO2 -{4273.} NDNPHENO2 + C10H15O2O2 = NDN_APoO3 : 6.3246e-12 ; -{4274.} NDNPHENO2 + C10H15O4O2 = NDN_APoO5 : 6.3246e-12 ; -{4275.} NDNPHENO2 + C10H15O6O2 = NDN_APoO7 : 2.6884e-11 ; -{4276.} NDNPHENO2 + C10H15O8O2 = NDN_APoO9 : 3.8506e-11 ; -{4277.} NDNPHENO2 + C10H15O10O2 = NDN_APoO11 : 4.4721e-11 ; -{4278.} NDNPHENO2 + C10H15O12O2 = NDN_APoO13 : 4.4721e-11 ; -{4279.} NDNPHENO2 + C10H15O3O2 = NDN_APoO4 : 6.3246e-12 ; -{4280.} NDNPHENO2 + C10H15O5O2 = NDN_APoO6 : 1.8513e-11 ; -{4281.} NDNPHENO2 + C10H15O7O2 = NDN_APoO8 : 3.3207e-11 ; -{4282.} NDNPHENO2 + C10H15O9O2 = NDN_APoO10 : 4.3159e-11 ; -{4283.} NDNPHENO2 + C10H15O11O2 = NDN_APoO12 : 4.4721e-11 ; -{4284.} NDNPHENO2 + C10H17O4O2 = NDN_APhO5 : 6.3246e-12 ; -{4285.} NDNPHENO2 + C10H17O6O2 = NDN_APhO7 : 2.6884e-11 ; -{4286.} NDNPHENO2 + C10H17O8O2 = NDN_APhO9 : 3.8506e-11 ; -{4287.} NDNPHENO2 + C10H17O3O2 = NDN_APhO4 : 6.3246e-12 ; -{4288.} NDNPHENO2 + C10H17O5O2 = NDN_APhO6 : 1.8513e-11 ; -{4289.} NDNPHENO2 + C10H17O7O2 = NDN_APhO8 : 3.3207e-11 ; -{4290.} NDNPHENO2 + APINAO2 = NDN_AP01 : 6.3246e-12 ; -{4291.} NDNPHENO2 + APINBO2 = NDN_AP02 : 6.3246e-12 ; -{4292.} NDNPHENO2 + APINCO2 = NDN_AP03 : 6.3246e-12 ; -{4293.} NDNPHENO2 + C107O2 = NDN_AP04 : 6.3246e-12 ; -{4294.} NDNPHENO2 + C109O2 = NDN_AP05 : 6.3246e-12 ; -{4295.} NDNPHENO2 + C106O2 = NDN_AP06 : 6.3246e-12 ; -{4296.} NDNPHENO2 + C920CO3 = NDN_AP07 : 6.3246e-12 ; -{4297.} NDNPHENO2 + C108O2 = NDN_AP08 : 6.3246e-12 ; -{4298.} NDNPHENO2 + PINALO2 = NDN_AP09 : 6.3246e-12 ; -{4299.} NDNPHENO2 + C96CO3 = NDN_AP10 : 6.3246e-12 ; -{4300.} NDNPHENO2 + NAPINAO2 = NDN_AP11N : 6.3246e-12 ; -{4301.} NDNPHENO2 + NAPINBO2 = NDN_AP12N : 6.3246e-12 ; -{4302.} NDNPHENO2 + NC102O2 = NDN_AP13N : 2.6884e-11 ; -{4303.} NDNPHENO2 + NC101O2 = NDN_AP14N : 1.8513e-11 ; -{4304.} NDNPHENO2 + C96O2 = NDN_AP15 : 6.3246e-12 ; -{4305.} NDNPHENO2 + C89CO3 = NDN_AP16 : 6.3246e-12 ; -{4306.} NDNPHENO2 + C920O2 = NDN_AP17 : 6.3246e-12 ; -{4307.} NDNPHENO2 + C97O2 = NDN_AP18 : 6.3246e-12 ; -{4308.} NDNPHENO2 + C85CO3 = NDN_AP19 : 6.3246e-12 ; -{4309.} NDNPHENO2 + C811CO3 = NDN_AP20 : 6.3246e-12 ; -{4310.} NDNPHENO2 + C921O2 = NDN_AP21 : 6.3246e-12 ; -{4311.} NDNPHENO2 + C98O2 = NDN_AP22 : 6.3246e-12 ; -{4312.} NDNPHENO2 + C922O2 = NDN_AP23 : 6.3246e-12 ; -{4313.} NDNPHENO2 + C85O2 = NDN_AP24 : 6.3246e-12 ; -{4314.} NDNPHENO2 + C89O2 = NDN_AP25 : 6.3246e-12 ; -{4315.} NDNPHENO2 + C86O2 = NDN_AP26 : 6.3246e-12 ; -{4316.} NDNPHENO2 + C811O2 = NDN_AP27 : 6.3246e-12 ; -{4317.} NDNPHENO2 + C810O2 = NDN_AP28 : 6.3246e-12 ; -{4318.} NDNPHENO2 + C812O2 = NDN_AP29 : 6.3246e-12 ; -{4319.} NDNPHENO2 + C813O2 = NDN_AP30 : 6.3246e-12 ; -{4320.} NDNPHENO2 + C721CO3 = NDN_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: DNPHENO2 -{4321.} DNPHENO2 + C10H15O2O2 = DNP_APoO3 : 6.3246e-12 ; -{4322.} DNPHENO2 + C10H15O4O2 = DNP_APoO5 : 6.3246e-12 ; -{4323.} DNPHENO2 + C10H15O6O2 = DNP_APoO7 : 2.6884e-11 ; -{4324.} DNPHENO2 + C10H15O8O2 = DNP_APoO9 : 3.8506e-11 ; -{4325.} DNPHENO2 + C10H15O10O2 = DNP_APoO11 : 4.4721e-11 ; -{4326.} DNPHENO2 + C10H15O12O2 = DNP_APoO13 : 4.4721e-11 ; -{4327.} DNPHENO2 + C10H15O3O2 = DNP_APoO4 : 6.3246e-12 ; -{4328.} DNPHENO2 + C10H15O5O2 = DNP_APoO6 : 1.8513e-11 ; -{4329.} DNPHENO2 + C10H15O7O2 = DNP_APoO8 : 3.3207e-11 ; -{4330.} DNPHENO2 + C10H15O9O2 = DNP_APoO10 : 4.3159e-11 ; -{4331.} DNPHENO2 + C10H15O11O2 = DNP_APoO12 : 4.4721e-11 ; -{4332.} DNPHENO2 + C10H17O4O2 = DNP_APhO5 : 6.3246e-12 ; -{4333.} DNPHENO2 + C10H17O6O2 = DNP_APhO7 : 2.6884e-11 ; -{4334.} DNPHENO2 + C10H17O8O2 = DNP_APhO9 : 3.8506e-11 ; -{4335.} DNPHENO2 + C10H17O3O2 = DNP_APhO4 : 6.3246e-12 ; -{4336.} DNPHENO2 + C10H17O5O2 = DNP_APhO6 : 1.8513e-11 ; -{4337.} DNPHENO2 + C10H17O7O2 = DNP_APhO8 : 3.3207e-11 ; -{4338.} DNPHENO2 + APINAO2 = DNP_AP01 : 6.3246e-12 ; -{4339.} DNPHENO2 + APINBO2 = DNP_AP02 : 6.3246e-12 ; -{4340.} DNPHENO2 + APINCO2 = DNP_AP03 : 6.3246e-12 ; -{4341.} DNPHENO2 + C107O2 = DNP_AP04 : 6.3246e-12 ; -{4342.} DNPHENO2 + C109O2 = DNP_AP05 : 6.3246e-12 ; -{4343.} DNPHENO2 + C106O2 = DNP_AP06 : 6.3246e-12 ; -{4344.} DNPHENO2 + C920CO3 = DNP_AP07 : 6.3246e-12 ; -{4345.} DNPHENO2 + C108O2 = DNP_AP08 : 6.3246e-12 ; -{4346.} DNPHENO2 + PINALO2 = DNP_AP09 : 6.3246e-12 ; -{4347.} DNPHENO2 + C96CO3 = DNP_AP10 : 6.3246e-12 ; -{4348.} DNPHENO2 + NAPINAO2 = DNP_AP11N : 6.3246e-12 ; -{4349.} DNPHENO2 + NAPINBO2 = DNP_AP12N : 6.3246e-12 ; -{4350.} DNPHENO2 + NC102O2 = DNP_AP13N : 2.6884e-11 ; -{4351.} DNPHENO2 + NC101O2 = DNP_AP14N : 1.8513e-11 ; -{4352.} DNPHENO2 + C96O2 = DNP_AP15 : 6.3246e-12 ; -{4353.} DNPHENO2 + C89CO3 = DNP_AP16 : 6.3246e-12 ; -{4354.} DNPHENO2 + C920O2 = DNP_AP17 : 6.3246e-12 ; -{4355.} DNPHENO2 + C97O2 = DNP_AP18 : 6.3246e-12 ; -{4356.} DNPHENO2 + C85CO3 = DNP_AP19 : 6.3246e-12 ; -{4357.} DNPHENO2 + C811CO3 = DNP_AP20 : 6.3246e-12 ; -{4358.} DNPHENO2 + C921O2 = DNP_AP21 : 6.3246e-12 ; -{4359.} DNPHENO2 + C98O2 = DNP_AP22 : 6.3246e-12 ; -{4360.} DNPHENO2 + C922O2 = DNP_AP23 : 6.3246e-12 ; -{4361.} DNPHENO2 + C85O2 = DNP_AP24 : 6.3246e-12 ; -{4362.} DNPHENO2 + C89O2 = DNP_AP25 : 6.3246e-12 ; -{4363.} DNPHENO2 + C86O2 = DNP_AP26 : 6.3246e-12 ; -{4364.} DNPHENO2 + C811O2 = DNP_AP27 : 6.3246e-12 ; -{4365.} DNPHENO2 + C810O2 = DNP_AP28 : 6.3246e-12 ; -{4366.} DNPHENO2 + C812O2 = DNP_AP29 : 6.3246e-12 ; -{4367.} DNPHENO2 + C813O2 = DNP_AP30 : 6.3246e-12 ; -{4368.} DNPHENO2 + C721CO3 = DNP_AP31 : 6.3246e-12 ; -# inter-VOC ROOR formation: HOCH2CO3 -{4369.} HOCH2CO3 + C10H15O2O2 = C2c_APoO3 : 3.4641e-13 ; -{4370.} HOCH2CO3 + C10H15O4O2 = C2c_APoO5 : 3.4641e-13 ; -{4371.} HOCH2CO3 + C10H15O6O2 = C2c_APoO7 : 1.4725e-12 ; -{4372.} HOCH2CO3 + C10H15O8O2 = C2c_APoO9 : 2.1091e-12 ; -{4373.} HOCH2CO3 + C10H15O10O2 = C2c_APoO11 : 2.4495e-12 ; -{4374.} HOCH2CO3 + C10H15O12O2 = C2c_APoO13 : 2.4495e-12 ; -{4375.} HOCH2CO3 + C10H15O3O2 = C2c_APoO4 : 3.4641e-13 ; -{4376.} HOCH2CO3 + C10H15O5O2 = C2c_APoO6 : 1.014e-12 ; -{4377.} HOCH2CO3 + C10H15O7O2 = C2c_APoO8 : 1.8188e-12 ; -{4378.} HOCH2CO3 + C10H15O9O2 = C2c_APoO10 : 2.3639e-12 ; -{4379.} HOCH2CO3 + C10H15O11O2 = C2c_APoO12 : 2.4495e-12 ; -{4380.} HOCH2CO3 + C10H17O4O2 = C2c_APhO5 : 3.4641e-13 ; -{4381.} HOCH2CO3 + C10H17O6O2 = C2c_APhO7 : 1.4725e-12 ; -{4382.} HOCH2CO3 + C10H17O8O2 = C2c_APhO9 : 2.1091e-12 ; -{4383.} HOCH2CO3 + C10H17O3O2 = C2c_APhO4 : 3.4641e-13 ; -{4384.} HOCH2CO3 + C10H17O5O2 = C2c_APhO6 : 1.014e-12 ; -{4385.} HOCH2CO3 + C10H17O7O2 = C2c_APhO8 : 1.8188e-12 ; -{4386.} HOCH2CO3 + APINAO2 = C2c_AP01 : 3.4641e-13 ; -{4387.} HOCH2CO3 + APINBO2 = C2c_AP02 : 3.4641e-13 ; -{4388.} HOCH2CO3 + APINCO2 = C2c_AP03 : 3.4641e-13 ; -{4389.} HOCH2CO3 + C107O2 = C2c_AP04 : 3.4641e-13 ; -{4390.} HOCH2CO3 + C109O2 = C2c_AP05 : 3.4641e-13 ; -{4391.} HOCH2CO3 + C106O2 = C2c_AP06 : 3.4641e-13 ; -{4392.} HOCH2CO3 + C920CO3 = C2c_AP07 : 3.4641e-13 ; -{4393.} HOCH2CO3 + C108O2 = C2c_AP08 : 3.4641e-13 ; -{4394.} HOCH2CO3 + PINALO2 = C2c_AP09 : 3.4641e-13 ; -{4395.} HOCH2CO3 + C96CO3 = C2c_AP10 : 3.4641e-13 ; -{4396.} HOCH2CO3 + NAPINAO2 = C2c_AP11N : 3.4641e-13 ; -{4397.} HOCH2CO3 + NAPINBO2 = C2c_AP12N : 3.4641e-13 ; -{4398.} HOCH2CO3 + NC102O2 = C2c_AP13N : 1.4725e-12 ; -{4399.} HOCH2CO3 + NC101O2 = C2c_AP14N : 1.014e-12 ; -{4400.} HOCH2CO3 + C96O2 = C2c_AP15 : 3.4641e-13 ; -{4401.} HOCH2CO3 + C89CO3 = C2c_AP16 : 3.4641e-13 ; -{4402.} HOCH2CO3 + C920O2 = C2c_AP17 : 3.4641e-13 ; -{4403.} HOCH2CO3 + C97O2 = C2c_AP18 : 3.4641e-13 ; -{4404.} HOCH2CO3 + C85CO3 = C2c_AP19 : 3.4641e-13 ; -{4405.} HOCH2CO3 + C811CO3 = C2c_AP20 : 3.4641e-13 ; -{4406.} HOCH2CO3 + C921O2 = C2c_AP21 : 3.4641e-13 ; -{4407.} HOCH2CO3 + C98O2 = C2c_AP22 : 3.4641e-13 ; -{4408.} HOCH2CO3 + C922O2 = C2c_AP23 : 3.4641e-13 ; -{4409.} HOCH2CO3 + C85O2 = C2c_AP24 : 3.4641e-13 ; -{4410.} HOCH2CO3 + C89O2 = C2c_AP25 : 3.4641e-13 ; -{4411.} HOCH2CO3 + C86O2 = C2c_AP26 : 3.4641e-13 ; -{4412.} HOCH2CO3 + C811O2 = C2c_AP27 : 3.4641e-13 ; -{4413.} HOCH2CO3 + C810O2 = C2c_AP28 : 3.4641e-13 ; -{4414.} HOCH2CO3 + C812O2 = C2c_AP29 : 3.4641e-13 ; -{4415.} HOCH2CO3 + C813O2 = C2c_AP30 : 3.4641e-13 ; -{4416.} HOCH2CO3 + C721CO3 = C2c_AP31 : 3.4641e-13 ; -# inter-VOC ROOR formation: C5CO2OHCO3 -{4417.} C5CO2OHCO3 + C10H15O2O2 = C5a_APoO3 : 2.0635e-12 ; -{4418.} C5CO2OHCO3 + C10H15O4O2 = C5a_APoO5 : 2.0635e-12 ; -{4419.} C5CO2OHCO3 + C10H15O6O2 = C5a_APoO7 : 8.7712e-12 ; -{4420.} C5CO2OHCO3 + C10H15O8O2 = C5a_APoO9 : 1.2563e-11 ; -{4421.} C5CO2OHCO3 + C10H15O10O2 = C5a_APoO11 : 1.4591e-11 ; -{4422.} C5CO2OHCO3 + C10H15O12O2 = C5a_APoO13 : 1.4591e-11 ; -{4423.} C5CO2OHCO3 + C10H15O3O2 = C5a_APoO4 : 2.0635e-12 ; -{4424.} C5CO2OHCO3 + C10H15O5O2 = C5a_APoO6 : 6.0401e-12 ; -{4425.} C5CO2OHCO3 + C10H15O7O2 = C5a_APoO8 : 1.0834e-11 ; -{4426.} C5CO2OHCO3 + C10H15O9O2 = C5a_APoO10 : 1.4081e-11 ; -{4427.} C5CO2OHCO3 + C10H15O11O2 = C5a_APoO12 : 1.4591e-11 ; -{4428.} C5CO2OHCO3 + C10H17O4O2 = C5a_APhO5 : 2.0635e-12 ; -{4429.} C5CO2OHCO3 + C10H17O6O2 = C5a_APhO7 : 8.7712e-12 ; -{4430.} C5CO2OHCO3 + C10H17O8O2 = C5a_APhO9 : 1.2563e-11 ; -{4431.} C5CO2OHCO3 + C10H17O3O2 = C5a_APhO4 : 2.0635e-12 ; -{4432.} C5CO2OHCO3 + C10H17O5O2 = C5a_APhO6 : 6.0401e-12 ; -{4433.} C5CO2OHCO3 + C10H17O7O2 = C5a_APhO8 : 1.0834e-11 ; -{4434.} C5CO2OHCO3 + APINAO2 = C5a_AP01 : 2.0635e-12 ; -{4435.} C5CO2OHCO3 + APINBO2 = C5a_AP02 : 2.0635e-12 ; -{4436.} C5CO2OHCO3 + APINCO2 = C5a_AP03 : 2.0635e-12 ; -{4437.} C5CO2OHCO3 + C107O2 = C5a_AP04 : 2.0635e-12 ; -{4438.} C5CO2OHCO3 + C109O2 = C5a_AP05 : 2.0635e-12 ; -{4439.} C5CO2OHCO3 + C106O2 = C5a_AP06 : 2.0635e-12 ; -{4440.} C5CO2OHCO3 + C920CO3 = C5a_AP07 : 2.0635e-12 ; -{4441.} C5CO2OHCO3 + C108O2 = C5a_AP08 : 2.0635e-12 ; -{4442.} C5CO2OHCO3 + PINALO2 = C5a_AP09 : 2.0635e-12 ; -{4443.} C5CO2OHCO3 + C96CO3 = C5a_AP10 : 2.0635e-12 ; -{4444.} C5CO2OHCO3 + NAPINAO2 = C5a_AP11N : 2.0635e-12 ; -{4445.} C5CO2OHCO3 + NAPINBO2 = C5a_AP12N : 2.0635e-12 ; -{4446.} C5CO2OHCO3 + NC102O2 = C5a_AP13N : 8.7712e-12 ; -{4447.} C5CO2OHCO3 + NC101O2 = C5a_AP14N : 6.0401e-12 ; -{4448.} C5CO2OHCO3 + C96O2 = C5a_AP15 : 2.0635e-12 ; -{4449.} C5CO2OHCO3 + C89CO3 = C5a_AP16 : 2.0635e-12 ; -{4450.} C5CO2OHCO3 + C920O2 = C5a_AP17 : 2.0635e-12 ; -{4451.} C5CO2OHCO3 + C97O2 = C5a_AP18 : 2.0635e-12 ; -{4452.} C5CO2OHCO3 + C85CO3 = C5a_AP19 : 2.0635e-12 ; -{4453.} C5CO2OHCO3 + C811CO3 = C5a_AP20 : 2.0635e-12 ; -{4454.} C5CO2OHCO3 + C921O2 = C5a_AP21 : 2.0635e-12 ; -{4455.} C5CO2OHCO3 + C98O2 = C5a_AP22 : 2.0635e-12 ; -{4456.} C5CO2OHCO3 + C922O2 = C5a_AP23 : 2.0635e-12 ; -{4457.} C5CO2OHCO3 + C85O2 = C5a_AP24 : 2.0635e-12 ; -{4458.} C5CO2OHCO3 + C89O2 = C5a_AP25 : 2.0635e-12 ; -{4459.} C5CO2OHCO3 + C86O2 = C5a_AP26 : 2.0635e-12 ; -{4460.} C5CO2OHCO3 + C811O2 = C5a_AP27 : 2.0635e-12 ; -{4461.} C5CO2OHCO3 + C810O2 = C5a_AP28 : 2.0635e-12 ; -{4462.} C5CO2OHCO3 + C812O2 = C5a_AP29 : 2.0635e-12 ; -{4463.} C5CO2OHCO3 + C813O2 = C5a_AP30 : 2.0635e-12 ; -{4464.} C5CO2OHCO3 + C721CO3 = C5a_AP31 : 2.0635e-12 ; -# inter-VOC ROOR formation: C4CO2DBCO3 -{4465.} C4CO2DBCO3 + C10H15O2O2 = C4a_APoO3 : 3.4641e-13 ; -{4466.} C4CO2DBCO3 + C10H15O4O2 = C4a_APoO5 : 3.4641e-13 ; -{4467.} C4CO2DBCO3 + C10H15O6O2 = C4a_APoO7 : 1.4725e-12 ; -{4468.} C4CO2DBCO3 + C10H15O8O2 = C4a_APoO9 : 2.1091e-12 ; -{4469.} C4CO2DBCO3 + C10H15O10O2 = C4a_APoO11 : 2.4495e-12 ; -{4470.} C4CO2DBCO3 + C10H15O12O2 = C4a_APoO13 : 2.4495e-12 ; -{4471.} C4CO2DBCO3 + C10H15O3O2 = C4a_APoO4 : 3.4641e-13 ; -{4472.} C4CO2DBCO3 + C10H15O5O2 = C4a_APoO6 : 1.014e-12 ; -{4473.} C4CO2DBCO3 + C10H15O7O2 = C4a_APoO8 : 1.8188e-12 ; -{4474.} C4CO2DBCO3 + C10H15O9O2 = C4a_APoO10 : 2.3639e-12 ; -{4475.} C4CO2DBCO3 + C10H15O11O2 = C4a_APoO12 : 2.4495e-12 ; -{4476.} C4CO2DBCO3 + C10H17O4O2 = C4a_APhO5 : 3.4641e-13 ; -{4477.} C4CO2DBCO3 + C10H17O6O2 = C4a_APhO7 : 1.4725e-12 ; -{4478.} C4CO2DBCO3 + C10H17O8O2 = C4a_APhO9 : 2.1091e-12 ; -{4479.} C4CO2DBCO3 + C10H17O3O2 = C4a_APhO4 : 3.4641e-13 ; -{4480.} C4CO2DBCO3 + C10H17O5O2 = C4a_APhO6 : 1.014e-12 ; -{4481.} C4CO2DBCO3 + C10H17O7O2 = C4a_APhO8 : 1.8188e-12 ; -{4482.} C4CO2DBCO3 + APINAO2 = C4a_AP01 : 3.4641e-13 ; -{4483.} C4CO2DBCO3 + APINBO2 = C4a_AP02 : 3.4641e-13 ; -{4484.} C4CO2DBCO3 + APINCO2 = C4a_AP03 : 3.4641e-13 ; -{4485.} C4CO2DBCO3 + C107O2 = C4a_AP04 : 3.4641e-13 ; -{4486.} C4CO2DBCO3 + C109O2 = C4a_AP05 : 3.4641e-13 ; -{4487.} C4CO2DBCO3 + C106O2 = C4a_AP06 : 3.4641e-13 ; -{4488.} C4CO2DBCO3 + C920CO3 = C4a_AP07 : 3.4641e-13 ; -{4489.} C4CO2DBCO3 + C108O2 = C4a_AP08 : 3.4641e-13 ; -{4490.} C4CO2DBCO3 + PINALO2 = C4a_AP09 : 3.4641e-13 ; -{4491.} C4CO2DBCO3 + C96CO3 = C4a_AP10 : 3.4641e-13 ; -{4492.} C4CO2DBCO3 + NAPINAO2 = C4a_AP11N : 3.4641e-13 ; -{4493.} C4CO2DBCO3 + NAPINBO2 = C4a_AP12N : 3.4641e-13 ; -{4494.} C4CO2DBCO3 + NC102O2 = C4a_AP13N : 1.4725e-12 ; -{4495.} C4CO2DBCO3 + NC101O2 = C4a_AP14N : 1.014e-12 ; -{4496.} C4CO2DBCO3 + C96O2 = C4a_AP15 : 3.4641e-13 ; -{4497.} C4CO2DBCO3 + C89CO3 = C4a_AP16 : 3.4641e-13 ; -{4498.} C4CO2DBCO3 + C920O2 = C4a_AP17 : 3.4641e-13 ; -{4499.} C4CO2DBCO3 + C97O2 = C4a_AP18 : 3.4641e-13 ; -{4500.} C4CO2DBCO3 + C85CO3 = C4a_AP19 : 3.4641e-13 ; -{4501.} C4CO2DBCO3 + C811CO3 = C4a_AP20 : 3.4641e-13 ; -{4502.} C4CO2DBCO3 + C921O2 = C4a_AP21 : 3.4641e-13 ; -{4503.} C4CO2DBCO3 + C98O2 = C4a_AP22 : 3.4641e-13 ; -{4504.} C4CO2DBCO3 + C922O2 = C4a_AP23 : 3.4641e-13 ; -{4505.} C4CO2DBCO3 + C85O2 = C4a_AP24 : 3.4641e-13 ; -{4506.} C4CO2DBCO3 + C89O2 = C4a_AP25 : 3.4641e-13 ; -{4507.} C4CO2DBCO3 + C86O2 = C4a_AP26 : 3.4641e-13 ; -{4508.} C4CO2DBCO3 + C811O2 = C4a_AP27 : 3.4641e-13 ; -{4509.} C4CO2DBCO3 + C810O2 = C4a_AP28 : 3.4641e-13 ; -{4510.} C4CO2DBCO3 + C812O2 = C4a_AP29 : 3.4641e-13 ; -{4511.} C4CO2DBCO3 + C813O2 = C4a_AP30 : 3.4641e-13 ; -{4512.} C4CO2DBCO3 + C721CO3 = C4a_AP31 : 3.4641e-13 ; - - -# PRAM finished \ No newline at end of file diff --git a/PyCHAM/input/SOAPRA/mod_var_28Mar2019 copy.txt b/PyCHAM/input/SOAPRA/mod_var_28Mar2019 copy.txt deleted file mode 100755 index d676aaa1..00000000 --- a/PyCHAM/input/SOAPRA/mod_var_28Mar2019 copy.txt +++ /dev/null @@ -1,41 +0,0 @@ -# example batch experiment for paper method -res_file_name = method_ex_dynpart_1.e-8zpc_1e3inttol_RO2pool -total_model_time = 4.32e4 -update_step = 2.16e2 -recording_time_step = 2.16e3 -temperature = 300. -tempt = 0. -p_init = 101325.0 -rh = 0.50 -rht = 0 -light_status = 0, 1 -light_time = 0, 1.8e3 -act_flux_file = Greece_obs_doi_10dot10292001JD900142.csv -const_comp = H2O, CH4, C10PAN2; H2O, CH4, C10PAN2 -const_compt = 0; 10600. -# initial concentrations of components (ppb) -Comp0 = NO2, NO, CO, CH4, O3, HNO3, HCHO, H2O2, CH3OOH, C10PAN2 -C0 = 1.25, 1.25, 150., 2.e4, 20., 6., 1., 1., 1., 3.e0 -cont_infl = APINENE, BENZENE, NO, NO2 -Cinfl = 1.e-2, 0; 1.e-1, 0; 6.e-3, 0; 6.e-3, 0 -cont_infl_t = 10600., 11200. -wall_on = 0 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, ;, -# set the vapour pressure estimation method for HOMs -HOMs_vp_method = Mohr2019 -# only need to use the below variables for the seeded case -number_size_bins = 1 -pconc = 5.817083e4 -pconct = 0. -pcont = 0 -mean_rad = 3.e-2 -std = 1.5 -Vwat_inc = 2 -coag_on = 0 -# 125 nm radius -upper_part_size = 1.25e-1 -equi_gtop_partit = 0 -int_tol = 1.e-3, 1.e-3 -z_prt_coeff = 1.e-8 -eqn_pars = 0 -tracked_comp = OH, NO, NO2 \ No newline at end of file diff --git a/PyCHAM/input/SOAPRA/mv_28Mar2019.txt b/PyCHAM/input/SOAPRA/mv_28Mar2019.txt deleted file mode 100755 index 91af4fa7..00000000 --- a/PyCHAM/input/SOAPRA/mv_28Mar2019.txt +++ /dev/null @@ -1,36 +0,0 @@ -# Initial conditions from Table 4 of -# https://amt.copernicus.org/articles/15/539/2022/amt-15-539-2022.pdf -res_file_name = 28Mar2019_dynpart_1.e-8zpc_1e3inttol -total_model_time = 4.32e4 -update_step = 2.16e2 -recording_time_step = 2.16e3 -temperature = 300. -tempt = 0. -p_init = 101325.0 -rh = 0.50 -rht = 0 -light_status = 0, 1 -light_time = 0, 1.8e3 -act_flux_file = MAC_Actinic_Flux_Spectrum_wUVC.csv -const_comp = H2O -# initial concentrations of components (ppb) -Comp0 = NO2, CO, APINENE -C0 = 40., 0., 309. -wall_on = 0 -chem_scheme_markers = {, RO2, +, C(ind_, ), , &, , , :, }, 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version 3 of the License, or (at your option) any later # +# version. # +# # +# PyCHAM is distributed in the hope that it will be useful, but WITHOUT # +# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS # +# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more # +# details. # +# # +# You should have received a copy of the GNU General Public License along with # +# PyCHAM. If not, see . # +# # +########################################################################################## +'''generates an array of component indices for the components that constitute a particular component type''' +# for peroxy radicals makes a two column array, with the first column giving the index of components +# included in the peroxy radical list and the +# second column containing the index based on where the RO2 occurs in comp_namelist (i.e., relative +# to all other components from the chemical scheme) + +import numpy as np + +def RO2_indices(RO2_names, self): + + # inputs: ----------------------------------------------------------------------------------------- + # self.comp_namelist - all chemical scheme names + # RO2_names - all RO2 (non-HOM) names + # self - reference to PyCHAM + # --------------------------------------------------------------------------------------------------- + + # store the names of RO2 species which are present in the equation file + # get a list of INDICES of RO2 that present in the equation file + # (or total species dict) + # empty list for RO2_indices + RO2_indices0 = [] + self.RO2_indices = [] + + for name in RO2_names: + + if (name in self.comp_namelist): + # get the RO2 index + index0 = RO2_names.index(name) + RO2_indices0.append(index0) + # get the self.comp_namelist index for this RO2 species + index1 = self.comp_namelist.index(name) + self.RO2_indices.append(index1) + + # ensure elements in RO2_indices are integer (iterable) + RO2_indices0 = (np.asarray(RO2_indices0, dtype=int)).reshape(-1, 1) + self.RO2_indices = (np.asarray(self.RO2_indices, dtype=int)).reshape(-1, 1) + self.RO2_indices = np.hstack((RO2_indices0, self.RO2_indices)) + + return(self) + +def HOMRO2_indices(self): + + # inputs: ----------------------------------------------------------------------------------------- + # self.comp_namelist - all chemical scheme names + # --------------------------------------------------------------------------------------------------- + + # store the names of HOMRO2 species which are present in the equation file + # get a list of INDICES of RO2 that present in the equation file + # (or total species dict) + # empty list for HOMRO2 indices + self.HOMRO2_indices = [] + + cin = 0 # count on components + for name in self.comp_namelist: # loop through names of all components + + if ('API_' in name) or ('api_' in name): + if ('RO2 in name'): + # store the HOMRO2 index + self.HOMRO2_indices.append(cin) + + cin += 1 # count on components + # ensure elements in HOMRO2_indices are integer (iterable) + self.HOMRO2_indices = (np.asarray(self.HOMRO2_indices, dtype=int)).reshape(-1, 1) + + return(self) \ No newline at end of file diff --git a/PyCHAM/__init__.py b/PyCHAM/__init__.py index 70cecbaa..719850db 100755 --- a/PyCHAM/__init__.py +++ b/PyCHAM/__init__.py @@ -1,6 +1,6 @@ ########################################################################################## # # -# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # # # # All Rights Reserved. # # This file is part of PyCHAM # diff --git a/PyCHAM/__main__.py b/PyCHAM/__main__.py index 66e9f4d6..269a31ee 100755 --- a/PyCHAM/__main__.py +++ b/PyCHAM/__main__.py @@ -1,6 +1,6 @@ ########################################################################################## # # -# Copyright (C) 2018-2023 Simon O'Meara : simon.omeara@manchester.ac.uk # +# Copyright (C) 2018-2022 Simon O'Meara : simon.omeara@manchester.ac.uk # # # # All Rights Reserved. # # This file is part of PyCHAM # diff --git a/PyCHAM/__pycache__/J_value_file_open.cpython-39.pyc b/PyCHAM/__pycache__/J_value_file_open.cpython-39.pyc deleted file mode 100644 index 57b69a5120154f7cd6fbd37c5bf56ad09d4130ac..0000000000000000000000000000000000000000 GIT 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