Article

Mass2SMILES: deep learning based fast prediction of structures and functional groups directly from high-resolution MS/MS spectra

2023-07-08

Abstract excerpt

Modern mass spectrometry-based metabolomics generates vast amounts of mass spectral data as part of the chemical inventory of biospecimens. Annotation of the resulting MS/MS spectra remains a challenging task that mostly relies on database interrogations, in silico prediction and interpretation of diagnostic fragmentation schemes and/or expert knowledge-based manual interpretations. A key limitation is additional...

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Literature Corpus work: 97679c66-9413-5483-aa81-faeffa3cf7f4
DOI: 10.1101/2023.07.06.547963

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