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QC: Lipid quality check #1

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robinschmid opened this issue Oct 17, 2023 · 2 comments
Open

QC: Lipid quality check #1

robinschmid opened this issue Oct 17, 2023 · 2 comments
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robinschmid commented Oct 17, 2023 •
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Annotate lipid head groups and chains in MS2 data
@robinschmid robinschmid changed the title Lipid quality check QC: Lipid quality check Oct 18, 2023
@niekdejonge niekdejonge mentioned this issue Oct 18, 2023
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@nilshoffmann nilshoffmann self-assigned this Oct 30, 2023
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Use MZmine's AutoLibraryParser implementation to read MGF or other mass spectral library formats.

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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

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