data: Correct variety of issues with isotherms from 10.1039/c5ce00015…

…g. Also added CCDC/CSD entries for NJTU-1 material
NIST-ISODB · Apr 26, 2024 · fd1ce0e · fd1ce0e
1 parent 5485868
commit fd1ce0e
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Showing 24 changed files with 426 additions and 1,666 deletions.
diff --git a/Library/10.1039c5ce00015g/10.1039c5ce00015g.Isotherm1.json b/Library/10.1039c5ce00015g/10.1039c5ce00015g.Isotherm1.json
@@ -1054,7 +1054,7 @@
             "total_adsorption": 777.778
         }
     ],
-    "isotherm_type": "",
+    "isotherm_type": "excess",
     "pressureUnits": "bar",
     "tabular_data": 0,
     "temperature": 87

diff --git a/Library/10.1039c5ce00015g/10.1039c5ce00015g.Isotherm10.json b/Library/10.1039c5ce00015g/10.1039c5ce00015g.Isotherm10.json
@@ -10,204 +10,193 @@
         "hashkey": "NIST-MATDB-7aa6f7200318ad474b557940bc6726c0",
         "name": "NJTU-1"
     },
-    "adsorptionUnits": "mmol/g",
+    "adsorptionUnits": "cm3(STP)/g",
     "articleSource": "Figure 3c",
     "category": "exp",
     "compositionType": "molefraction",
     "concentrationUnits": "",
-    "date": "2016-07-11",
-    "digitizer": "Yamuna E. Satsangi",
+    "date": "2024-04-23",
+    "digitizer": "Daniel W. Siderius",
     "filename": "10.1039c5ce00015g.Isotherm10",
     "isotherm_data": [
         {
-            "pressure": 0.05988,
+            "pressure": 0.0568,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 0,
+                    "adsorption": 9.6055,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 0
+            "total_adsorption": 9.6055
         },
         {
-            "pressure": 0.11976,
+            "pressure": 0.2841,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 8.90909,
+                    "adsorption": 43.2247,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 8.90909
+            "total_adsorption": 43.2247
         },
         {
-            "pressure": 0.299401,
+            "pressure": 0.5398,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 42,
+                    "adsorption": 65.4374,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 42
+            "total_adsorption": 65.4374
         },
         {
-            "pressure": 0.598802,
+            "pressure": 0.767,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 64.9091,
+                    "adsorption": 79.2453,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 64.9091
+            "total_adsorption": 79.2453
         },
         {
-            "pressure": 0.778443,
+            "pressure": 1.0227,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 78.9091,
+                    "adsorption": 90.0515,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 78.9091
+            "total_adsorption": 90.0515
         },
         {
-            "pressure": 1.01796,
+            "pressure": 2.2159,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 90.3636,
+                    "adsorption": 136.278,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 90.3636
+            "total_adsorption": 136.278
         },
         {
-            "pressure": 2.21557,
+            "pressure": 3.4375,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 136.182,
+                    "adsorption": 169.297,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 136.182
+            "total_adsorption": 169.297
         },
         {
-            "pressure": 3.47305,
+            "pressure": 4.6875,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 169.273,
+                    "adsorption": 193.911,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 169.273
+            "total_adsorption": 193.911
         },
         {
-            "pressure": 4.73054,
+            "pressure": 5.9375,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 194.727,
+                    "adsorption": 214.623,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 194.727
+            "total_adsorption": 214.623
         },
         {
-            "pressure": 5.92814,
+            "pressure": 7.1875,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 215.091,
+                    "adsorption": 230.232,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 215.091
+            "total_adsorption": 230.232
         },
         {
-            "pressure": 7.18563,
+            "pressure": 8.4517,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 230.364,
+                    "adsorption": 241.338,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 230.364
+            "total_adsorption": 241.338
         },
         {
-            "pressure": 8.44311,
+            "pressure": 9.7017,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 241.818,
+                    "adsorption": 250.643,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 241.818
+            "total_adsorption": 250.643
         },
         {
-            "pressure": 9.7006,
+            "pressure": 10.9801,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 250.727,
+                    "adsorption": 256.346,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 250.727
+            "total_adsorption": 256.346
         },
         {
-            "pressure": 10.9581,
+            "pressure": 14.3182,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 257.091,
+                    "adsorption": 261.149,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 257.091
+            "total_adsorption": 261.149
         },
         {
-            "pressure": 14.3114,
+            "pressure": 17.4148,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 260.909,
+                    "adsorption": 260.549,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 260.909
+            "total_adsorption": 260.549
         },
         {
-            "pressure": 17.4251,
+            "pressure": 20.2557,
             "species_data": [
                 {
                     "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 260.909,
+                    "adsorption": 260.549,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 260.909
-        },
-        {
-            "pressure": 20.2395,
-            "species_data": [
-                {
-                    "InChIKey": "VGGSQFUCUMXWEO-UHFFFAOYSA-N",
-                    "adsorption": 259.636,
-                    "composition": 1
-                }
-            ],
-            "total_adsorption": 259.636
+            "total_adsorption": 260.549
         }
     ],
-    "isotherm_type": "",
+    "isotherm_type": "excess",
     "pressureUnits": "bar",
     "tabular_data": 0,
     "temperature": 273