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MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
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Missing Compound Information in older *.library files #24

Closed schymane closed 10 years ago

schymane commented 10 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 10 years ago

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

schymane commented 10 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.