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Make fragment calibration configurable #323

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merged 2 commits into from
Aug 26, 2024

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@odespard odespard commented Aug 23, 2024

Currently, the version of automatic calibration that has performed the best is from before we fixed the bug that artificially reduced the number of fragments we picked relative to our intention; it always picked the 500 best fragments. It is possible that calibrating on this higher-quality set meaningfully improves performance and this can be tested by making this parameter configurable.

NB: I have not made the min_fragments configurable because I don't think that the min_fragments code actually has any effect on the way the code currently runs (if there are fewer fragments than min_fragments, calibration still proceeds with the lower number). I may therefore remove it soon.

@odespard odespard requested a review from mschwoer August 23, 2024 14:42
@odespard odespard added the test:e2e End to end tests will be run on PRs that carry this label. label Aug 23, 2024
alphadia/workflow/peptidecentric.py Outdated Show resolved Hide resolved
Base automatically changed from make_convergence_configurable to new_rt_convergence_criteria August 26, 2024 13:25
@odespard odespard marked this pull request as ready for review August 26, 2024 13:30
@odespard odespard merged commit ca14460 into new_rt_convergence_criteria Aug 26, 2024
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@odespard odespard deleted the configure_ms2_fragment_number branch August 26, 2024 13:30
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