Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data

A. Aksenov, Alexander; Laponogov, Ivan; Zhang, Zheng; Doran, Sophie; Belluomo, Ilaria; A. Veselkov, Dennis; Bittremieux, Wout; Nothias, Louis‐Félix; Nothias-Esposito, Mélissa; N. Maloney, Katherine; B. Misra, Biswapriya; V. Melnik, Alexey; Smirnov, Aleksandr; Du, Xiuxia; Lyons Jones, Kenneth; Dorrestein, Kathleen; Panitchpakdi, Morgan; Ernst, Madeleine; J. J. van der Hooft, Justin; González, Mabel; Carazzone, Chiara; Amézquita, Adolfo; Callewaert, Chris; T. Morton, James; A. Quinn, Robert; Bouslimani, Amina; G. Albarracín Orio, Andrea; Petras, Daniel; M. Smania, Andrea; Couvillion, Sneha; Burnet, Meagan; Nicora, Carrie; Zink, Erika; Metz, Thomas; B. Artaev, Viatcheslav; M. Humston-Fulmer, Elizabeth; Gregor, Rachel; M. Meijler, Michaël; Mizrahi, Itzhak; Eyal, Stav; Anderson, Brooke; J. Dutton, Rachel; Lugan, Raphaël; Le Boulch, Pauline; Guitton, Yann; Prévost, Stéphanie; Poirier, Audrey; Dervilly, Gaud; Le Bizec, Bruno; Fait, Aaron; Sikron Persi, Noga; Song, Chao; Gashu, Kelem; Coras, Roxana; Gumá, Mónica; Manasson, Julia; U. Scher, José; Kumar Barupal, Dinesh; Alseekh, Saleh; R. Fernie, Alisdair; Mirnezami, Reza; Vasiliou, Vasilis; Schmid, Robin; С. Борисов, Р.; Н. Куликова, Л.; Knight, Rob; Wang, Mingxun; B. Hanna, George; C. Dorrestein, Pieter; C. Dorrestein, Pieter; Veselkov, Kirill

doi:10.1038/s41587-020-0700-3

Public

Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data

Published in Nature Biotechnology • Nov 9, 2020

Authors:

Alexander A. Aksenov

Ivan Laponogov

Zheng Zhang

Abstract

We engineered a machine learning approach, MSHub, to enable auto-deconvolution of gas chromatography-mass spectrometry (GC-MS) data. We then designed workflows to enable the community to store, process, share, annotate, compare and perform molecular networking of GC-MS data within the Global Natural...

Subject

Deconvolution

Workflow

Mass spectrometry

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