Article

Molecular formula discovery via bottom-up MS/MS interrogation

2022-08-11

Abstract excerpt

<title>Abstract</title> <p>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 estim...

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Literature Corpus work: 665135b5-2550-5de2-9d7c-6f7fd3181acf
DOI: 10.21203/rs.3.rs-1927294/v1

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