search

MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
2 stars 2 forks source link

Missing Compound Information in older *.library files #24

Closed schymane closed 9 years ago

schymane commented 9 years ago

Old library files don't have sufficient compound information. SU000008.txt: CH$FORMULA: CH$EXACT_MASS: 0.0000 CH$SMILES: NC=1C=CC(=CC=1)S(=O)(=O)NC2=CN=CC(=N2)Cl CH$IUPAC: not available

Options a) Use the SMILES to fill in the rest: Problem: we don't even have SMILES for them all (16-24, 1-6, 9-10, 12-14). b) Use this files as "peak lists" and annotate with the peaklist workflow of RMassBank. This would require a compound list. c) Some kind of clever auto-fill based on name (but these are not all standard) d) other ideas? e) wait for next Bruker release (no answer on that - so likely months?) and see if this information is auto-added. We are not sure if it will be. Also, the new release will require one by one import on Nikos' side.

sneumann commented 9 years ago

So a) if we have the SMILES. Commit follows.

schymane commented 9 years ago

:-) The most appropriate answer, right?

From: sneumann [mailto:notifications@github.com] Sent: Donnerstag, 20. November 2014 14:32 To: MassBank/MassBank2NIST Cc: Schymanski, Emma Subject: Re: [MassBank2NIST] Missing Compound Information in older *.library files (#24)

So a) if we have the SMILES. Commit follows.

— Reply to this email directly or view it on GitHubhttps://github.com/MassBank/MassBank2NIST/issues/24#issuecomment-63807852.