Article

Annotating metabolite mass spectra with domain-inspired chemical formula transformers

2022-12-31

Abstract excerpt

Metabolomic studies have succeeded in identifying small molecule metabolites that mediate cell signaling, competition, and disease pathology in part due to large-scale community efforts to measure mass spectra for thousands of metabolite standards. Nevertheless, the vast majority of spectra observed in clinical samples cannot be unambiguously matched to known structures, suggesting powerful opportunities for furth...

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Literature Corpus work: 20866f8a-0c8b-5301-aa2a-db59b9f5f2d8
DOI: 10.1101/2022.12.30.522318

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