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sirius-ms / sirius

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)
GNU Affero General Public License v3.0
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[FEATURE] - GUI, Feature Filter by Minimum Scores #210

Open zglong1 opened 1 month ago

zglong1 commented 1 month ago

Feature Description: A (set of) filter(s), ideally also applying when exporting summaries, that let you filter out any features with no matching structures, above/below certain quality metrics (Tanimoto score, precursor error, MS2 error, etc.)

Use Case / Problem Description Adding basic filtering based on user-defined thresholds of the abundance of quality metrics available (CSI FinderID, Tanimoto similarity, MS1 and MS2 error, etc.) seems simple enough, and given the existence of the GUI, it seems like it should be a feature there without having to use API calls to do this level of filtering.

Benefits Time savings for users who use the GUI and have thresholds for quality metrics to filter out bad hits, in a way that doesn't involve manually checking thousands of features.

zglong1 commented 1 month ago

Example: Export a project summary, but only export hits with formulas having >=25% peaks (and/or absolute threshold of at least three peaks) explained, explained intensity >=33%, and a structure associated that has >=70% Tanimoto similarity. Just to filter out garbage hits.