Article

Molecular formula discovery via bottom-up MS/MS interrogation

2022-08-05

Abstract excerpt

A substantial fraction of metabolic features remains undetermined in mass spectrometry (MS)-based metabolomics. Here we present bottom-up tandem MS (MS/MS) interrogation to illuminate the unidentified features via accurate molecular formula annotation. Our approach prioritizes MS/MS-explainable formula candidates, implements machine-learned ranking, and offers false discovery rate estimation. Compared to the exist...

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Literature Corpus work: 3e3e5518-8fe0-5ec2-b4d7-7c0a4458bb04
DOI: 10.1101/2022.08.03.502704

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