Second request merge of BfG spectra to MassBank dev

MassBank / MassBank-data

Official repository of open data MassBank records

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Second request merge of BfG spectra to MassBank dev #246

Closed ksjewell closed 8 months ago

ksjewell commented 8 months ago

I made the changes requested in PR "Request merge of BfG Spectra to MassBank dev #245". All the files were updated.

ksjewell commented 8 months ago

I see the validation error. I'll correct it and export again.

meier-rene commented 8 months ago

I had a look at it. There are two issues:

AC$MASS_SPECTROMETRY: MS_TYPE CID should be AC$MASS_SPECTROMETRY: MS_TYPE MS2
ionisation should look like this AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
there is an empty line at the end and the validator will complain.

ksjewell commented 8 months ago

I made the first two corrections but the last one has to do with export(MsBackendMassbank(), sps, file = glue("{saveDir}/{sps$accession}.txt")) the Spectra function, correct?

meier-rene commented 8 months ago

You are probably right. Then it needs to be fixed there. please dont put too much effort in this on. I can easily do that after the export.

ksjewell commented 8 months ago

No problem, I'll just fix it after export with sed.