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metaspace2020 / metaspace

Cloud engine and platform for metabolite annotation for imaging mass spectrometry
https://metaspace2020.eu/
Apache License 2.0
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Removing CHNOPS adducts from decoy pool #1466

Open Bisho2122 opened 8 months ago

Bisho2122 commented 8 months ago

Having CHNOPS based adducts will increase the chance for a generated decoy ion to be isomeric or isobaric to an ion of a real molecule. As this affects the FDR calculation, it's important to remove those adducts from the decoy selection pool.

sergii-mamedov commented 8 months ago

@theodev Look at this PR from the point of view of science.

I think we should regenerate all mol_db cache after deploying this code to production. @lmacielvieira @theodev The number of annotations will change in the case of reprocessing for existing datasets. This is the problem investigated by @lmacielvieira early.