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eugenemel / maven

Maven GUI: Metabolomics Analysis and Visualization Engine
https://github.com/eugenemel/maven/releases
GNU General Public License v3.0
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Peak Group specific reextraction #744

Open PMSeitzer opened 1 month ago

PMSeitzer commented 1 month ago

Given a peak group that contains peaks for samples A, B, and C; in an experiment that also contains samples D and E, apply reextraction protocol to render a reextract peak for samples D and E.

This will be very helpful for pulling out isotopic envelopes, as envelopes always start with an [M+0] peak.

Add the ability to determine which samples should be reextracted (don't just use all samples available), e.g. for the diff iso analysis, only try to reextract samples designated in the Unlabeled Sample Set and Isotopically Labeled Sample Set.

PMSeitzer commented 2 weeks ago

This will require creating a new parameter, and propagating forward in all relevant contexts.

PMSeitzer commented 2 weeks ago

This was originally proposed as part of https://github.com/calico/mass_spec/issues/1447, but implementation of #750 might make this work unnecessary for that ticket.