Emma Schymanski

We need a consistent deposit file created MassBank side – preferably automatically with every release (see subject line). Then Jeff can grab and update automatically on the PubChem side. If...

Do also note, as mentioned before in other issues, that RMassBank outputs a compound list that users are meant to check before creating records. Such duplicate names can easily be...

So, I just ran getMBRecordInfo (https://github.com/schymane/ReSOLUTION/) on the directory, extracting precursor and exact mass automatically from CASMI2016 from the OpenData SVN; checking the difference flags exactly and only these 4...

Thanks to diagnosis from Herbert Oberacher the case is now clear (see issue online for case history): SM858801 is diphenhydramine SM858902 and SM858951 are Acetyl-sulfamethoxazole SM859002 is citalopram So, how...

Well, the records need to be fixed, this is for sure. However, if I correct the processing error, we will end up with new accession numbers. I am not sure...

Quite honestly I don’t really want to reprocess them all as it was an incredibly complicated process and it’s only three records (although I have a few others with issues...

OK here goes with a complicated update to address issues in the CASMI spectra, I suggest @meier-rene implement this at the MassBank-data side, and I'll double check to confirm once...

I hoped @meier-rene could do this but if not someone just needs to update the files, all the info is there ...

At one point Rene said he'd do things centrally. This one is tough and I see why he didn't update it, I'll do it when I have a chance but...

So, the movement to dev branch *after* I had forked the MassBank-data repo has caused a lot of unexpected issues. @meier-rene is walking me through fixing this, before we will...