Welcome to MassBank and thank you for your contribution.
I had a look at your records and there is a small number of issues.
The title in MassBank has a fixed format and a; is the field separator of that format. We can not have Measured; in the title. If you want to put additional information in your record file please use the COMMENT field. I realized you already put a lot of additional information there. We appreciate that.
Please make sure that the compound described in the SMILES field and in the InChI field are exactly the same. If you choose to specify stereochemical information in the InChI this is also necessary in the SMILES. If you look up information about your compound in pubchem I recommend to use the Isomeric SMILES field.
Please do not use additional space characters in your PK$ANNOTATION table, because that breaks our validation. If its possible to modify your pipeline to create that table without additional spaces I would appreciate it.
I did all the small modifications I mentioned above and merged the PR. We looking forward to future contributions.
Welcome to MassBank and thank you for your contribution.
I had a look at your records and there is a small number of issues.
;is the field separator of that format. We can not haveMeasured;in the title. If you want to put additional information in your record file please use the COMMENT field. I realized you already put a lot of additional information there. We appreciate that.Isomeric SMILESfield.spacecharacters in your PK$ANNOTATION table, because that breaks our validation. If its possible to modify your pipeline to create that table without additional spaces I would appreciate it.I did all the small modifications I mentioned above and merged the PR. We looking forward to future contributions.