HI @nalygizakis, Thanks for the initiative. I suggest to invent a complete new scheme for the GC based records. I will work on the record format and come back to you.

Actually, we have already some examples of GC records such as https://massbank.eu/MassBank/RecordDisplay.jsp?id=MSJ01035&dsn=MSSJ.

@meier-rene, I guess all undocumented tages in MB records are provided in the undocumented subtag sections in https://github.com/MassBank/MassBank-web/blob/master/Documentation/MassBankRecordFormat.md?

@nalygizakis, I have now updated the record format and here are my suggestions to improve your record to be compliant with the record format version 2.4 (not published yet).

You can download my comments here:
AU230117_TS.docx

The draft record format 2.4 is found here:
https://github.com/tsufz/MassBank-web/blob/update_record_format/Documentation/MassBankRecordFormat.md

AU230117_TS.docx

Another Comment!

@tsufz I agree with the comments and improvements. I see some new fields in the record such as "SOURCE TEMPERATURE" or "TRANSFERLINE TEMPERATURE". Is there any chance to apply and integrate these improvements in RMassBank package? Of course, I can generate the records and add these details with a small script by myself. Let me know.

@nalygizakis By now, you need to infuse the new fields into the records by own code.

@schymane and @meowcat, we should keep in mind to integrate new tags into RMassBank. The Records Format is quite advanced now. I don't see many changes in future and thus IMHO it makes sense to update.

I think we will need to think about some functionality to deal with optional entries in the settings file. Some of the new changes are very specialised - some can be hard coded (i.e. set in the settings ini) but others will require data extraction (the full scan intensity and e.g. concentration, which would have to be provided up front in the compound list). Code changes non-trivial and capacities not clear?