Emma Schymanski

I've just pinged the contributor of those records by email, I can't find his GitHub handle. They originate from Justin in Canada. Re controlled vocabulary, yes, some of those are...

... and I could see we could unify some of those where just spacing and capitals are different ... so that we have fewer varieties of the same comment?

I assumed the same thing ;-)

Yes to a DEPRECATED tag ... I think this will help us keep the record IDs live but communicate beyond COMMENT that there is an issue.... if we hide this...

As for that particular example, we render from smiles, the smiles had no stereochem but the InChIKey does, this is inconsistent ... Does this record pass validation @meier-rene ? I...

Thanks for clarifying @ssmehta ! Re validation checks our side @meier-rene I have a whole lot of procedures that @ChemConnector and I worked on a while back to validate all...

We have been through the existing Eawag, UFZ, Athens data with DTXSIDs to curate this … I have not yet managed to update the records. On my todo list for...

I'm not sure this is the right place for this comment but note NIST have the MSP but also the SDF format that stores their spectral information (I do not...

See parallel conversation for similar comments! https://github.com/MassBank/MassBank-web/issues/110 I am missing background to the discussions here for sure; have plenty of thoughts for small molecule side but not much idea of...

Re: organisms - it should be designed flexibly to allow extra metadata, but not be too biologically focused, for instance. There are a lot of people who use spectral libraries...