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‎implementations/python/mzpaf/data/reference_molecules.json

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"molecule_type": "reporter",
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"chemical_formula": "C2[13C5]N1H15",
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"ion_mz": 118.141141
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},
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"sidechain_A": {
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"molecule_type": "sidechain",
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"chemical_formula": "C1H3",
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"neutral_mass": 15.023475
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},
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"sidechain_C": {
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"molecule_type": "sidechain",
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"chemical_formula": "C1H3S1",
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"neutral_mass": 46.995546
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},
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"sidechain_D": {
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"molecule_type": "sidechain",
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"chemical_formula": "C2H2O2",
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"neutral_mass": 58.005479
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},
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"sidechain_E": {
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"molecule_type": "sidechain",
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"chemical_formula": "C3H4O2",
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"neutral_mass": 72.021129
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},
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"sidechain_F": {
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"molecule_type": "sidechain",
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"chemical_formula": "C7H7",
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"neutral_mass": 91.054775
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},
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"sidechain_G": {
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"molecule_type": "sidechain",
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"chemical_formula": "H1",
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"neutral_mass": 1.007825
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},
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"sidechain_H": {
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"molecule_type": "sidechain",
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"chemical_formula": "C4H5N2",
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"neutral_mass": 81.045273
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},
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"sidechain_I": {
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"molecule_type": "sidechain",
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"chemical_formula": "C4H9",
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"neutral_mass": 57.070425
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},
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"sidechain_J": {
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"molecule_type": "sidechain",
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"chemical_formula": "C4H9",
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"neutral_mass": 57.070425
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},
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"sidechain_K": {
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"molecule_type": "sidechain",
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"chemical_formula": "C4H10N1",
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"neutral_mass": 72.081324
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},
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"sidechain_L": {
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"molecule_type": "sidechain",
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"chemical_formula": "C4H9",
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"neutral_mass": 57.070425
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},
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"sidechain_M": {
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"molecule_type": "sidechain",
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"chemical_formula": "C3H7S1",
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"neutral_mass": 75.026846
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},
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"sidechain_N": {
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"molecule_type": "sidechain",
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"chemical_formula": "C2H4N1O1",
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"neutral_mass": 58.029289
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},
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"sidechain_O": {
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"molecule_type": "sidechain",
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"chemical_formula": "C9H17N2O1",
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"neutral_mass": 169.134088
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},
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"sidechain_Q": {
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"molecule_type": "sidechain",
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"chemical_formula": "C3H6N1O1",
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"neutral_mass": 72.044939
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},
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"sidechain_R": {
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"molecule_type": "sidechain",
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"chemical_formula": "C4H10N3",
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"neutral_mass": 100.087472
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},
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"sidechain_S": {
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"molecule_type": "sidechain",
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"chemical_formula": "C1H3O1",
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"neutral_mass": 31.018390
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},
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"sidechain_T": {
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"molecule_type": "sidechain",
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"chemical_formula": "C2H5O1",
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"neutral_mass": 45.034040
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},
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"sidechain_U": {
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"molecule_type": "sidechain",
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"chemical_formula": "C1H3Se1",
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"neutral_mass": 94.939997
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},
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"sidechain_V": {
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"molecule_type": "sidechain",
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"chemical_formula": "C3H7",
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"neutral_mass": 43.054775
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},
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"sidechain_W": {
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"molecule_type": "sidechain",
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"chemical_formula": "C9H8N1",
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"neutral_mass": 130.065674
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},
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"sidechain_Y": {
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"molecule_type": "sidechain",
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"chemical_formula": "C7H7O1",
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"neutral_mass": 107.049690
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}
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}

‎specification/reference_data/reference_molecules.md

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| name | label_type | molecule_type | chemical_formula | ion_mz | neutral_mass |
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| | label_type | molecule_type | chemical_formula | ion_mz | neutral_mass |
22
|:------------|:-------------|:-----------------|:----------------------|---------:|---------------:|
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| TMT126 | TMT | reporter | C8N1H15 | 126.128 | |
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| TMT127N | TMT | reporter | C8[15N1]H15 | 127.125 | |
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| TMT134N | TMT | reporter | C1[13C7][15N1]H15 | 134.148 | |
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| TMT134C | TMT | reporter | [13C8]N1H15 | 134.155 | |
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| TMT135N | TMT | reporter | [13C8][15N1]H15 | 135.152 | |
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| TMTzero | TMTzero | reporter+balance | C12H20N2O2 | 225.16 | 224.152 |
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| TMTpro_zero | TMTpro_zero | reporter+balance | C15H25N3O3 | 296.197 | 295.19 |
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| TMT2plex | TMT2plex | reporter+balance | C11[13C1]H20N2O2 | 226.163 | 225.156 |
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| TMT6plex | TMT6plex | reporter+balance | C8[13C5]H20N1[15N1]O2 | 230.17 | 229.163 |
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| TMTpro | TMTpro | reporter+balance | C8[13C7]H25[15N2]N1O3 | 305.214 | 304.207 |
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| TMTzero | TMTzero | reporter+balance | C12H20N2O2 | 225.16 | 224.152 |
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| TMTpro_zero | TMTpro_zero | reporter+balance | C15H25N3O3 | 296.197 | 295.19 |
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| TMT2plex | TMT2plex | reporter+balance | C11[13C1]H20N2O2 | 226.163 | 225.156 |
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| TMT6plex | TMT6plex | reporter+balance | C8[13C5]H20N1[15N1]O2 | 230.17 | 229.163 |
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| TMTpro | TMTpro | reporter+balance | C8[13C7]H25[15N2]N1O3 | 305.214 | 304.207 |
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| iTRAQ113 | iTRAQ | reporter | C6N2H12 | 113.108 | |
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| iTRAQ114 | iTRAQ | reporter | C5[13C1]N2H12 | 114.111 | |
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| iTRAQ115 | iTRAQ | reporter | C5[13C1]N1[15N1]H12 | 115.108 | |
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| iTRAQ118 | iTRAQ | reporter | C3[13C3][15N2]H12 | 118.112 | |
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| iTRAQ119 | iTRAQ | reporter | C2[13C4][15N2]H12 | 119.115 | |
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| iTRAQ121 | iTRAQ | reporter | [13C6][15N2]H12 | 121.122 | |
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| iTRAQ4plex | iTRAQ4plex | reporter+balance | C4[13C3]N1[15N1]O1H12 | 145.109 | 144.102 |
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| iTRAQ8plex | iTRAQ8plex | reporter+balance | C7[13C7]N3[15N1]O3H24 | 305.213 | 304.205 |
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| iTRAQ4plex | iTRAQ4plex | reporter+balance | C4[13C3]N1[15N1]O1H12 | 145.109 | 144.102 |
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| iTRAQ8plex | iTRAQ8plex | reporter+balance | C7[13C7]N3[15N1]O3H24 | 305.213 | 304.205 |
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| TMT126-ETD | TMT | reporter | C7N1H15 | 114.128 | |
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| TMT127N-ETD | TMT | reporter | C7[15N1]H15 | 115.125 | |
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| TMT127C-ETD | TMT | reporter | C6[13C1]N1H15 | 114.128 | |
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| TMT130C-ETD | TMT | reporter | C3[13C4]N1H15 | 118.141 | |
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| TMT131N-ETD | TMT | reporter | C3[13C4][15N1]H15 | 119.138 | |
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| TMT131C-ETD | TMT | reporter | C2[13C5]N1H15 | 118.141 | |
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| sidechain_A | | sidechain | C1H3 | | 15.0235 |
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| sidechain_C | | sidechain | C1H3S1 | | 46.9955 |
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| sidechain_D | | sidechain | C2H2O2 | | 58.0055 |
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| sidechain_E | | sidechain | C3H4O2 | | 72.0211 |
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| sidechain_F | | sidechain | C7H7 | | 91.0548 |
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| sidechain_G | | sidechain | H1 | | 1.00782 |
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| sidechain_H | | sidechain | C4H5N2 | | 81.0453 |
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| sidechain_I | | sidechain | C4H9 | | 57.0704 |
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| sidechain_J | | sidechain | C4H9 | | 57.0704 |
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| sidechain_K | | sidechain | C4H10N1 | | 72.0813 |
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| sidechain_L | | sidechain | C4H9 | | 57.0704 |
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| sidechain_M | | sidechain | C3H7S1 | | 75.0268 |
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| sidechain_N | | sidechain | C2H4N1O1 | | 58.0293 |
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| sidechain_O | | sidechain | C9H17N2O1 | | 169.134 |
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| sidechain_Q | | sidechain | C3H6N1O1 | | 72.0449 |
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| sidechain_R | | sidechain | C4H10N3 | | 100.087 |
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| sidechain_S | | sidechain | C1H3O1 | | 31.0184 |
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| sidechain_T | | sidechain | C2H5O1 | | 45.034 |
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| sidechain_U | | sidechain | C1H3Se1 | | 94.94 |
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| sidechain_V | | sidechain | C3H7 | | 43.0548 |
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| sidechain_W | | sidechain | C9H8N1 | | 130.066 |
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| sidechain_Y | | sidechain | C7H7O1 | | 107.05 |

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