Chemical identifier

doc/news/chemical-identfiers.rst

@@ -0,0 +1,3 @@
+**Added:**
+
+* Added property `chemicalIdentfiers` to components for inclusion of, i.e., cas, InChi, or InChiKey identifiers.

examples/file_schemas/svgdigitizer.yaml

@@ -117,6 +117,21 @@ system:
           unit: volume percent
         purity:
           grade: analytical grade # qualitative description of the purity commonly used in the community
+      - name: BMPyr-TFSI
+        chemicalIdentifiers:
+            cas: 223437-11-4
+            inchi: InChI=1S/C9H20N.C2F6NO4S2/c1-3-4-7-10(2)8-5-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-9H2,1-2H3;/q+1;-1
+            inchikey: InChIKey=HSLXOARVFIWOQF-UHFFFAOYSA-N
+        proportion:
+          unit: volume percent
+          value: 100
+        source:
+          supplier: MERCK/emd
+          purity:
+            grade: ultrapure
+        purity:
+          refinement: vacuum dried at 120 °C
+        type: solvent
       - name: H2SO4
         type: acid
         source:

pixi.toml

@@ -1,4 +1,4 @@
-[project]
+[workspace]
 channels = ["conda-forge"]
 name = "metadata-schema"
 platforms = ["linux-64", "osx-64", "win-64"]

schemas/general/chemical_identifiers.json

@@ -0,0 +1,25 @@
+{
+    "$schema": "http://json-schema.org/draft-07/schema#",
+    "$id": "https://raw.githubusercontent.com/echemdb/metadata-schema/main/schemas/general/component.json",
+    "allOf": [{ "$ref": "#/definitions/ChemicalIdentifiers" }],
+    "definitions": {
+        "ChemicalIdentifiers": {
+            "type": "object",
+            "additionalProperties": true,
+            "properties": {
+                "cas": {
+                    "type": "string",
+                    "description": "The CAS identifier of the chemical."
+                },
+                "inchi": {
+                    "type": "string",
+                    "description": "The InChi of the chemical"
+                },
+                "inchikey": {
+                    "type": "string",
+                    "description": "The InChiKey of the chemical"
+                }
+            }
+        }
+    }
+}

schemas/general/component.json

@@ -11,6 +11,9 @@
                     "type": "string",
                     "description": "A unique identifier."
                 },
+                "chemicalIdentifiers": {
+                    "$ref": "../general/chemical_identifiers.json#/definitions/ChemicalIdentifiers"
+                },
                 "concentration": {
                     "$ref": "../general/quantity.json#/definitions/Quantity"
                 },