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

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Aksenov, Alexander | Laponogov, Ivan | Zhang, Zheng | Doran, Sophie | Belluomo, Ilaria | Veselkov, Dennis | Bittremieux, Wout | Nothias, Louis Felix | Nothias-Esposito, Mélissa | Maloney, Katherine | Misra, Biswapriya | Melnik, Alexey | Smirnov, Aleksandr | Du, Xiuxia | Jones, Kenneth | Dorrestein, Kathleen | Panitchpakdi, Morgan | Ernst, Madeleine | van Der Hooft, Justin | Gonzalez, Mabel | Carazzone, Chiara | Amézquita, Adolfo | Callewaert, Chris | Morton, James | Quinn, Robert | Bouslimani, Amina | Orio, Andrea Albarracín | Petras, Daniel | Smania, Andrea | Couvillion, Sneha | Burnet, Meagan | Nicora, Carrie | Zink, Erika | Metz, Thomas | Artaev, Viatcheslav | Humston-Fulmer, Elizabeth | Gregor, Rachel | Meijler, Michael | Mizrahi, Itzhak | Eyal, Stav | Anderson, Brooke | Dutton, Rachel | Lugan, Raphaël | Boulch, Pauline Le | Guitton, Yann | Prévost, Stéphanie | Poirier, Audrey | Dervilly, Gaud | Le Bizec, Bruno | Fait, Aaron | Persi, Noga Sikron | Song, Chao | Gashu, Kelem | Coras, Roxana | Guma, Monica | Manasson, Julia | Scher, Jose | Barupal, Dinesh Kumar | Alseekh, Saleh | Fernie, Alisdair | Mirnezami, Reza | Vasiliou, Vasilis | Schmid, Robin | Borisov, Roman | Kulikova, Larisa | Knight, Rob | Wang, Mingxun | Hanna, George | Dorrestein, Pieter | Veselkov, Kirill

Edité par CCSD ; Nature Publishing Group -

International audience. 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 Product Social (GNPS) Molecular Networking analysis platform. MSHub/GNPS performs auto-deconvolution of compound fragmentation patterns via unsupervised non-negative matrix factorization and quantifies the reproducibility of fragmentation patterns across samples.

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