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data: Correct variety of issues with isotherms from 10.1039/c5ce00015g. Also added CCDC/CSD entries for NJTU-1 material
1 parent 5485868 commit fd1ce0e

24 files changed

+426
-1666
lines changed

‎Library/10.1039c5ce00015g/10.1039c5ce00015g.Isotherm1.json

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1054,7 +1054,7 @@
10541054
"total_adsorption": 777.778
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}
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],
1057-
"isotherm_type": "",
1057+
"isotherm_type": "excess",
10581058
"pressureUnits": "bar",
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"tabular_data": 0,
10601060
"temperature": 87

‎Library/10.1039c5ce00015g/10.1039c5ce00015g.Isotherm10.json

Lines changed: 52 additions & 63 deletions
Original file line numberDiff line numberDiff line change
@@ -10,204 +10,193 @@
1010
"hashkey": "NIST-MATDB-7aa6f7200318ad474b557940bc6726c0",
1111
"name": "NJTU-1"
1212
},
13-
"adsorptionUnits": "mmol/g",
13+
"adsorptionUnits": "cm3(STP)/g",
1414
"articleSource": "Figure 3c",
1515
"category": "exp",
1616
"compositionType": "molefraction",
1717
"concentrationUnits": "",
18-
"date": "2016-07-11",
19-
"digitizer": "Yamuna E. Satsangi",
18+
"date": "2024-04-23",
19+
"digitizer": "Daniel W. Siderius",
2020
"filename": "10.1039c5ce00015g.Isotherm10",
2121
"isotherm_data": [
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23-
"pressure": 0.05988,
23+
"pressure": 0.0568,
2424
"species_data": [
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{
2626
"InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
27-
"adsorption": 0,
27+
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"composition": 1
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3030
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31-
"total_adsorption": 0
31+
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34-
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34+
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42-
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49-
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49+
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53-
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53+
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64-
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64+
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67+
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71-
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75-
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75+
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78-
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78+
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82-
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86-
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89-
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93-
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97-
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97+
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100-
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100+
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104-
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104+
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108-
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108+
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111-
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111+
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115-
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119-
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122-
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122+
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126-
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126+
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130-
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130+
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132132
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133-
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133+
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137-
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137+
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141-
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141+
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143143
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144-
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147147
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148-
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148+
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152-
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154154
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155-
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155+
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159-
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163-
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165165
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166-
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170-
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176176
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177-
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185-
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185+
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187187
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188-
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192-
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196-
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197-
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198-
{
199-
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200-
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201-
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202-
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203-
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204-
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205-
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206-
],
207-
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196+
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208197
}
209198
],
210-
"isotherm_type": "",
199+
"isotherm_type": "excess",
211200
"pressureUnits": "bar",
212201
"tabular_data": 0,
213202
"temperature": 273

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