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mzmine / biohack23_p15

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QC: Lipid quality check #1

Open robinschmid opened 10 months ago

robinschmid commented 10 months ago

Annotate lipid head groups and chains in MS2 data

nilshoffmann commented 10 months ago

Use MZmine's AutoLibraryParser implementation to read MGF or other mass spectral library formats.

nilshoffmann commented 10 months ago

Pipeline draft: MGF / MSP library input -> AutoLibraryParser -> Name Check using jgoslin -> calculation of primary properties available via the name -> generation of lipid specific transitions / fragments using LipidCreator (pos / neg mode, adducts etc.) -> matching and annotation / flagging of explained and unexplained peaks in some yet to be defined format