Emma Schymanski
Not sure, need @meier-rene 's opinion on this... it's strange that it doesn't work at all with the decimals...
I would vote for using the notation consistent with NIST ...
Thanks - this is something we are aware of but it is not necessarily trivial to overwrite old CIDs in some MassBank records due to licensing issues. @meier-rene this is...
Thanks Dan - an alternative way of tackling it would be to map CIDs using the InChIKey in the records (which will return the best current CID)... and see where...
Some additional tips from Paul from PubChem: We have a file on the FTP site that has a mapping from old to new CID: https://ftp.ncbi.nlm.nih.gov/pubchem/Compound/Extras/CID-Preferred.gz And that includes this example:...
This is what I thought too ... but I had not managed to check up in the specs yet ;-)
Indeed it looks like it should be Pargyline N-oxide (the second name field) but please bear with me as I check further ... not quite sure how the compound name...
The error margins are somewhat large, and for F-containing formulas, multiple formulas are not unexpected during processing with RMassBank - especially with such a large window. This is clearly marked...
Let's discuss with Evan and @egonw at Dagstuhl then ...
adding @alasdairgray in to contribute his Bioschemas wisdom ...