Article

Predicting Discrete Structural Transformations in Small Molecules from Tandem Mass Spectrometry

2026-05-11

Abstract excerpt

Tandem mass spectrometry (MS/MS) fragments molecules into smaller pieces, generating spectra composed of m/z values and intensities that encode structural information for molecular annotation. With increasing mass spectrometry data acquisition speeds, manual annotation from MS/MS lags far behind data generation and remains a bottleneck in metabolite annotation. Current computational methods, such as molecular netw...

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Literature Corpus work: c300e673-1cc3-5974-961c-5f0f4ec2f3d1
DOI: 10.64898/2026.05.06.723373

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