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@RalfG RalfG commented Oct 20, 2025

When using the Pyteomics qvalues function, the formula argument was not set, assuming the default would be the regular first formula. However, as remove_decoy is set to False, the second, overly conservative, formula was used.

See pyteomics.auxiliary.target_decoy.qvalues.

Additionally, the "+1" correction is now added:

This accounts for the probability that a false positive scores better than the first excluded decoy PSM

The end-result is a more standard q-value calculation that is not as overly conservative. For instance, on the example file example_files/msms.txt:

psmutils-qvalue-psms psmutils-qvalue-scores

@RalfG RalfG added the enhancement Improvement of an existing feature label Oct 20, 2025
@RalfG RalfG added this to the v1.5.0 milestone Oct 24, 2025
@RalfG RalfG merged commit 0ac1d1e into main Oct 24, 2025
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@RalfG RalfG deleted the feature/qvalue-calculation-method branch October 24, 2025 12:56
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