Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data
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Author / Creator
Aksenov, Alexander A. , Laponogov, Ivan , Zhang, Zheng , Doran, Sophie L. F. , Belluomo, Ilaria , Veselkov, Dennis , Bittremieux, Wout , Nothias, Louis Felix , Nothias-Esposito, Mélissa , Maloney, Katherine N. , Misra, Biswapriya B. , Melnik, Alexey V. , Smirnov, Aleksandr , Du, Xiuxia , Jones, Kenneth L. , Dorrestein, Kathleen , Panitchpakdi, Morgan , Ernst, Madeleine , van der Hooft, Justin J. J. , Gonzalez, Mabel , Carazzone, Chiara , Amézquita, Adolfo , Callewaert, Chris , Morton, James T. , Quinn, Robert A. , Bouslimani, Amina , Orio, Andrea Albarracín , Petras, Daniel , Smania, Andrea M. , Couvillion, Sneha P. , Burnet, Meagan C. , Nicora, Carrie D. , Zink, Erika , Metz, Thomas O. , Artaev, Viatcheslav , Humston-Fulmer, Elizabeth , Gregor, Rachel , Meijler, Michael M. , Mizrahi, Itzhak , Eyal, Stav , Anderson, Brooke , Dutton, Rachel , Lugan, Raphaël , Boulch, Pauline Le , Guitton, Yann , Prevost, Stephanie , Poirier, Audrey , Dervilly, Gaud , Le Bizec, Bruno , Fait, Aaron , Persi, Noga Sikron , Song, Chao , Gashu, Kelem , Coras, Roxana , Guma, Monica , Manasson, Julia , Scher, Jose U. , Barupal, Dinesh Kumar , Alseekh, Saleh , Fernie, Alisdair R. , Mirnezami, Reza , Vasiliou, Vasilis , Schmid, Robin , Borisov, Roman S. , Kulikova, Larisa N. , Knight, Rob , Wang, Mingxun , Hanna, George B. , Dorrestein, Pieter C. and Veselkov, Kirill
Publisher
New York: Nature Publishing Group US
Journal title
Language
English
Formats
Publication information
Publisher
New York: Nature Publishing Group US
Subjects
More information
Scope and Contents
Contents
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 analys...
Alternative Titles
Full title
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data
Authors, Artists and Contributors
Author / Creator
Laponogov, Ivan
Zhang, Zheng
Doran, Sophie L. F.
Belluomo, Ilaria
Veselkov, Dennis
Bittremieux, Wout
Nothias, Louis Felix
Nothias-Esposito, Mélissa
Maloney, Katherine N.
Misra, Biswapriya B.
Melnik, Alexey V.
Smirnov, Aleksandr
Du, Xiuxia
Jones, Kenneth L.
Dorrestein, Kathleen
Panitchpakdi, Morgan
Ernst, Madeleine
van der Hooft, Justin J. J.
Gonzalez, Mabel
Carazzone, Chiara
Amézquita, Adolfo
Callewaert, Chris
Morton, James T.
Quinn, Robert A.
Bouslimani, Amina
Orio, Andrea Albarracín
Petras, Daniel
Smania, Andrea M.
Couvillion, Sneha P.
Burnet, Meagan C.
Nicora, Carrie D.
Zink, Erika
Metz, Thomas O.
Artaev, Viatcheslav
Humston-Fulmer, Elizabeth
Gregor, Rachel
Meijler, Michael M.
Mizrahi, Itzhak
Eyal, Stav
Anderson, Brooke
Dutton, Rachel
Lugan, Raphaël
Boulch, Pauline Le
Guitton, Yann
Prevost, Stephanie
Poirier, Audrey
Dervilly, Gaud
Le Bizec, Bruno
Fait, Aaron
Persi, Noga Sikron
Song, Chao
Gashu, Kelem
Coras, Roxana
Guma, Monica
Manasson, Julia
Scher, Jose U.
Barupal, Dinesh Kumar
Alseekh, Saleh
Fernie, Alisdair R.
Mirnezami, Reza
Vasiliou, Vasilis
Schmid, Robin
Borisov, Roman S.
Kulikova, Larisa N.
Knight, Rob
Wang, Mingxun
Hanna, George B.
Dorrestein, Pieter C.
Veselkov, Kirill
Identifiers
Primary Identifiers
Record Identifier
TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_7971188
Permalink
https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_pubmedcentral_primary_oai_pubmedcentral_nih_gov_7971188
Other Identifiers
ISSN
1087-0156
E-ISSN
1546-1696
DOI
10.1038/s41587-020-0700-3
