MassBank / MassBank-data

Official repository of open data MassBank records
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Curate records without structure information #232

Open tsufz opened 1 year ago

tsufz commented 1 year ago

Hi, I got the following email:

Why are there are a number of MS records in MassBank with chemical names and no structures, yet they have Formulas? Were Elemental Analyses run on these type of records? I am really interested in seeing the structures for some of the records, but the metadata does not yield much that could help (like a Literature Reference or Patent). The endings of some of the Accession information are JP###### (like JP012078), which I thought might be a Japanese Patent, but this doesn't seem to be the case.

In the mentioned case, the structure is easily retrievable by the given IUPAC name. We should try to curate those spectra, even though they are among the oldest contributions.

Best wishes, Tobias