Reverse metabolomics for the discovery of chemical structures from humans.

doi:10.1038/s41586-023-06906-8

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Article

Reverse metabolomics for the discovery of chemical structures from humans.

Nature - 1 Feb 2024

Gentry Emily C, Collins Stephanie L, Panitchpakdi Morgan, Belda-Ferre Pedro, Stewart Allison K, Carrillo Terrazas Marvic, Lu Hsueh-Han, Zuffa Simone, Yan Tingting, Avila-Pacheco Julian, Plichta Damian R, Aron Allegra T, Wang Mingxun, Jarmusch Alan K, Hao Fuhua, Syrkin-Nikolau Mashette, Vlamakis Hera, Ananthakrishnan Ashwin N, Boland Brigid S, Hemperly Amy, Vande Casteele Niels, Gonzalez Frank J, Clish Clary B, Xavier Ramnik J, Chu Hiutung, Baker Erin S, Patterson Andrew D, Knight Rob, Siegel Dionicio, Dorrestein Pieter C

Abstract excerpt

Determining the structure and phenotypic context of molecules detected in untargeted metabolomics experiments remains challenging. Here we present reverse metabolomics as a discovery strategy, whereby tandem mass spectrometry spectra acquired from newly synthesized compounds are searched for in public metabolomics datasets to uncover phenotypic associations. To demonstrate the concept, we broadly synthesized and...

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PMID: 38052229
DOI: 10.1038/s41586-023-06906-8
PMCID: PMC10849969

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