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UF40260X are simazine not desethylterbutylazine #73

Closed schymane closed 5 years ago

schymane commented 5 years ago

UF402601, UF402602, UF402603 and UF402604 are simazine and not desethylterbutylazine, the SPLASHes are identical with the simazine spectra and Martin Krauss has confirmed the retention times also match simazine and not desethylterbutylazine. All (simazine and desethylterbutylazine) spectra were flagged as simazine by Herbert Oberacher. https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF402603

@meier-rene can you update the compound information (CH$ fields) of the UF40260X records with the compound information from here: https://massbank.eu/MassBank/RecordDisplay.jsp?id=UF404103

Pls let me know if you need more information, or if you want me to do the updates instead, thanks!

meier-rene commented 5 years ago

Solved in 47ddc4280. Thanks!

schymane commented 5 years ago

Should we add a comment re historical identity (COMMENT: This spectrum was originally uploaded as xxx and corrected to yyy upon expert review)? And modify the date entry to show when this was updated? Or do we have a special curation entry now? This will be important for people who have already imported this data, to resolve clashes.

meier-rene commented 5 years ago

I added a COMMENT as you suggested and I will do this in the future for all significant changes as well. I didnt change the DATE because the history of each file is easily accessible with git. https://github.com/MassBank/MassBank-data/commits/dev/UFZ/UF402603.txt

schymane commented 5 years ago

Re date ... it is easy for "us" within git but not easy for users that just view the records in the web interface, or for those people who use just the text files .. this is quite clearly specified in the Record Specification... and not all our users are yet git-literate, we are serving many communities.

https://github.com/MassBank/MassBank-web/blob/master/Documentation/MassBankRecordFormat.md#2.1.3

schymane commented 5 years ago

(I would argue that a change in substance information is quite a substantial change that should also leave a visual trace in the DATE field ... minor modifications to identifiers may be debatable but major changes like this should be marked clearly consistent with the specifications imho)

meier-rene commented 5 years ago

I modified the DATE, applies to #72 as well.