ISAS_Dortmund CE optimization spectra

MassBank / MassBank-data

Official repository of open data MassBank records

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ISAS_Dortmund CE optimization spectra #86

Closed nilshoffmann closed 5 years ago

nilshoffmann commented 5 years ago

This commit includes averaged mass spectra from CE-series measurements on a Thermo QExactive HF platform and an Agilent QTOF platform of Lipid mediators. Representative spectra were extracted and averaged at CEs 20,30,40 NCE for the QEx platform and at CEs 10,20,30 eV for the QTOF platform.

Most records validate without issues, a small number have issues with the formula and the generated formula from INCHI at the moment, differing by a negative charge.

meier-rene commented 5 years ago

Thank you for your contribution. I fixed the remaining issues and added some links to Pubchem and EPA Comptox where available. I also removed all links which had 'N/A' as content. Some hints just in case there are more spectra about to come: charged species are written with square brackets like this [C2H3O2]- if you need it. Besides that we prefer the neutral form of the compounds C2H4O2.