Add ChemOnt subtag to CH$LINK

Author: meier-rene

Documentation/MassBankRecordFormat.md

@@ -608,12 +608,13 @@ CH$LINK: COMPTOX DTXSID50274017
 CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N
 CH$LINK: KEGG C00037
 CH$LINK: PUBCHEM SID: 11916 CID:182232
-CH$LINK: CHEMONT CHEMONTID:0004209 m-Xylenes
+CH$LINK: ChemOnt CHEMONTID:0004209; Organic compounds; Benzenoids; Benzene and substituted derivatives; Xylenes; m-Xylenes
 ```
 Currently MassBank records have links to the following external databases:
 ```
 CAS
 CAYMAN
+ChemOnt
 CHEBI
 CHEMBL
 CHEMPDB
@@ -630,8 +631,7 @@ NIKKAJI
 PUBCHEM
 ZINC
 ```
-
-CH$LINK fields should be arranged by the alphabetical order of database names.
+For ChemOnt compound classes all parent classes should be given. CH$LINK fields should be arranged by the alphabetical order of database names.
 
 ### 2.3 Information of Biological Sample
 #### <a name="2.3.1"></a>2.3.1 SP$SCIENTIFIC\_NAME

MassBank-Project/MassBank-lib/src/main/java/massbank/RecordParserDefinition.java

@@ -1936,6 +1936,15 @@ private Result checkSemantic(Function<Context, Result> continuation, Context con
                 }
             }
 
+            // validate the format of CH$LINK ChemOnt
+            if (record.CH_LINK().containsKey("ChemOnt")) {
+                String ChemOnt = record.CH_LINK().get("ChemOnt");
+                String regex = "^CHEMONTID:\\d+; (.+; )*.+$";
+                if (!ChemOnt.matches(regex)) {
+                    return context.failure("Invalid format for CH$LINK ChemOnt: " + ChemOnt);
+                }
+            }
+
             // validate the number of peaks in the peaklist
             List<Triple<BigDecimal, BigDecimal, Integer>> pk_peak = record.PK_PEAK();
             if (pk_peak.size() != record.PK_NUM_PEAK()) {

MassBank-Project/MassBank-lib/src/main/resources/recordformat/ch_link.ini

@@ -15,4 +15,5 @@ LIPIDBANK
 LIPIDMAPS
 NIKKAJI
 PUBCHEM
-ZINC
+ZINC
+ChemOnt