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MassBank / MassBank2NIST

A converter between MassBank and NIST (and Bruker .library) formats and back
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Subtags for Analytical Condition etc should be ALL_CAPITALS_WITH_UNDERSCORE_SEPARATION #10

Open sneumann opened 9 years ago

sneumann commented 9 years ago

Subtags for Analytical Condition etc should be ALL_CAPITALS_WITH_UNDERSCORE_SEPARATION to be consistent with the other record entries. "PeakWidth" => "PEAK_WIDTH" and this would need a unit. "Column" => "COLUMN_NAME" (this is an official tag) and this needs the dimensions of the column. "Mass" looks like it is actually "SCANNING" (although only part of this) and also needs units. RETENTION_TIME also needs units and the MassBank record format says min (although it does not say minutes is compulsory). It certainly needs a unit tho!

sneumann commented 9 years ago

I fixed some, others seem to be Bruker specific, so I left the Bruker capitalisation

schymane commented 9 years ago

working off the new /sulfas folder: AC$CHROMATOGRAPHY: Column: Dionex Acclaim C18 should be AC$CHROMATOGRAPHY: COLUMN_NAME Dionex Acclaim C18

AC$MASS_SPECTROMETRY: PeakWidth: 0.5 see #19

Also, note: AC$MASS_SPECTROMETRY fields should be arranged by the alphabetical order of subtag names. This doesn't hold yet, and AC$MASS_SPECTROMETRY: Mass 50-500 sneaks even below AC$CHROMATOGRAPHY. Alphabetical order applies to all subtags for different groups.