data: redigitized isotherms from 10.1021/ie901732 (binaries done inco…

…rrectly)
NIST-ISODB · May 26, 2024 · 6c12d81 · 6c12d81
1 parent 8a5ab54
commit 6c12d81
Show file tree

Hide file tree

Showing 31 changed files with 3,552 additions and 2,773 deletions.
diff --git a/...ie901732s/10.1021Ie901732s.isotherm2.json → ...ie901732s/10.1021Ie901732s.Isotherm1.json b/...ie901732s/10.1021Ie901732s.isotherm2.json → ...ie901732s/10.1021Ie901732s.Isotherm1.json
@@ -1,5 +1,5 @@
 {
-    "DOI": "10.1021/Ie901732s",
+    "DOI": "10.1021/ie901732s",
     "adsorbates": [
         {
             "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
@@ -11,156 +11,156 @@
         "name": "Zeolite 13X"
     },
     "adsorptionUnits": "molecules/unitcell",
-    "articleSource": "UNKNOWN",
-    "category": "",
+    "articleSource": "Figure 1",
+    "category": "sim",
     "compositionType": "molefraction",
     "concentrationUnits": "",
-    "date": "1000-01-01",
-    "digitizer": "UNKNOWN",
-    "filename": "10.1021Ie901732s.isotherm2",
+    "date": "2024-05-24",
+    "digitizer": "Daniel W. Siderius",
+    "filename": "10.1021Ie901732s.Isotherm1",
     "isotherm_data": [
         {
             "pressure": 0.0001,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 3.32248,
+                    "adsorption": 3.37273,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 3.32248
+            "total_adsorption": null
         },
         {
-            "pressure": 0.000253,
+            "pressure": 0.00025,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 8.72842,
+                    "adsorption": 9.1844,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 8.72842
+            "total_adsorption": null
         },
         {
-            "pressure": 0.000468,
+            "pressure": 0.0005,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 18.0601,
+                    "adsorption": 19.1332,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 18.0601
+            "total_adsorption": null
         },
         {
-            "pressure": 0.00109358,
+            "pressure": 0.00101,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 25.3324,
+                    "adsorption": 25.3389,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 25.3324
+            "total_adsorption": null
         },
         {
-            "pressure": 0.00255757,
+            "pressure": 0.00251,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 29.0007,
+                    "adsorption": 29.8207,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 29.0007
+            "total_adsorption": null
         },
         {
-            "pressure": 0.00531275,
+            "pressure": 0.00495,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 31.0601,
+                    "adsorption": 31.1505,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 31.0601
+            "total_adsorption": null
         },
         {
-            "pressure": 0.00999786,
+            "pressure": 0.00996,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 32.8621,
+                    "adsorption": 33.4161,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 32.8621
+            "total_adsorption": null
         },
         {
-            "pressure": 0.0238487,
+            "pressure": 0.02447,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 34.5354,
+                    "adsorption": 34.7951,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 34.5354
+            "total_adsorption": null
         },
         {
-            "pressure": 0.0495401,
+            "pressure": 0.05037,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 35.6938,
+                    "adsorption": 35.7801,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 35.6938
+            "total_adsorption": null
         },
         {
-            "pressure": 0.100895,
+            "pressure": 0.09916,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 36.7878,
+                    "adsorption": 37.4547,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 36.7878
+            "total_adsorption": null
         },
         {
-            "pressure": 0.250373,
+            "pressure": 0.25202,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 37.8175,
+                    "adsorption": 38.3905,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 37.8175
+            "total_adsorption": null
         },
         {
-            "pressure": 0.480568,
+            "pressure": 0.4989,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 38.6542,
+                    "adsorption": 39.1292,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 38.6542
+            "total_adsorption": null
         },
         {
-            "pressure": 0.978737,
+            "pressure": 0.97673,
             "species_data": [
                 {
                     "InChIKey": "IJDNQMDRQITEOD-UHFFFAOYSA-N",
-                    "adsorption": 39.5552,
+                    "adsorption": 39.9665,
                     "composition": 1
                 }
             ],
-            "total_adsorption": 39.5552
+            "total_adsorption": null
         }
     ],
     "isotherm_type": "",