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dc.contributor.author
Aksenov, Alexander A.
dc.contributor.author
Laponogov, Ivan
dc.contributor.author
Zhang, Zheng
dc.contributor.author
Doran, Sophie L. F.
dc.contributor.author
Belluomo, Ilaria
dc.contributor.author
Veselkov, Dennis
dc.contributor.author
Bittremieux, Wout
dc.contributor.author
Nothias, Louis Felix
dc.contributor.author
Nothias Esposito, Mélissa
dc.contributor.author
Maloney, Katherine N.
dc.contributor.author
Misra, Biswapriya B.
dc.contributor.author
Melnik, Alexey V.
dc.contributor.author
Smirnov, Aleksandr
dc.contributor.author
Du, Xiuxia
dc.contributor.author
Jones, Kenneth L.
dc.contributor.author
Dorrestein, Kathleen
dc.contributor.author
Panitchpakdi, Morgan
dc.contributor.author
Ernst, Madeleine
dc.contributor.author
van der Hooft, Justin J. J.
dc.contributor.author
Gonzalez, Mabel
dc.contributor.author
Carazzone, Chiara
dc.contributor.author
Amézquita, Adolfo
dc.contributor.author
Callewaert, Chris
dc.contributor.author
Morton, James T.
dc.contributor.author
Quinn, Robert A.
dc.contributor.author
Bouslimani, Amina
dc.contributor.author
Albarracín Orio, Andrea Georgina
dc.contributor.author
Petras, Daniel
dc.contributor.author
Smania, Andrea
dc.contributor.author
Couvillion, Sneha P.
dc.contributor.author
Burnet, Meagan C.
dc.contributor.author
Nicora, Carrie D.
dc.contributor.author
Zink, Erika
dc.contributor.author
Metz, Thomas O.
dc.contributor.author
Artaev, Viatcheslav
dc.contributor.author
Humston Fulmer, Elizabeth
dc.contributor.author
Gregor, Rachel
dc.contributor.author
Meijler, Michael M.
dc.contributor.author
Mizrahi, Itzhak
dc.contributor.author
Eyal, Stav
dc.contributor.author
Anderson, Brooke
dc.contributor.author
Dutton, Rachel
dc.contributor.author
Lugan, Raphaël
dc.contributor.author
Boulch, Pauline Le
dc.contributor.author
Guitton, Yann
dc.contributor.author
Prevost, Stephanie
dc.contributor.author
Poirier, Audrey
dc.contributor.author
Dervilly, Gaud
dc.contributor.author
Le Bizec, Bruno
dc.contributor.author
Fait, Aaron
dc.contributor.author
Persi, Noga Sikron
dc.contributor.author
Song, Chao
dc.contributor.author
Gashu, Kelem
dc.contributor.author
Coras, Roxana
dc.contributor.author
Guma, Monica
dc.contributor.author
Manasson, Julia
dc.contributor.author
Scher, Jose U.
dc.contributor.author
Barupal, Dinesh Kumar
dc.contributor.author
Alseekh, Saleh
dc.contributor.author
Fernie, Alisdair R.
dc.contributor.author
Mirnezami, Reza
dc.contributor.author
Vasiliou, Vasilis
dc.contributor.author
Schmid, Robin
dc.contributor.author
Borisov, Roman S.
dc.contributor.author
Kulikova, Larisa N.
dc.contributor.author
Knight, Rob
dc.contributor.author
Wang, Mingxun
dc.contributor.author
Hanna, George B.
dc.contributor.author
Dorrestein, Pieter
dc.contributor.author
Veselkov, Kirill
dc.date.available
2021-09-21T23:57:33Z
dc.date.issued
2021-02-09
dc.identifier.citation
Aksenov, Alexander A.; Laponogov, Ivan; Zhang, Zheng; Doran, Sophie L. F.; Belluomo, Ilaria; et al.; Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data; Nature Publishing Group; Nature Biotechnology; 39; 2; 9-2-2021; 169-173
dc.identifier.issn
1087-0156
dc.identifier.uri
http://hdl.handle.net/11336/141080
dc.description.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 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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Nature Publishing Group
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
METABOLOMICS
dc.subject
GC-MS
dc.subject
MACHINE LEARNING
dc.subject
NATURAL PRODUCTS
dc.subject.classification
Otras Ciencias Químicas
dc.subject.classification
Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2021-09-06T16:02:46Z
dc.journal.volume
39
dc.journal.number
2
dc.journal.pagination
169-173
dc.journal.pais
Reino Unido
dc.journal.ciudad
Londres
dc.description.fil
Fil: Aksenov, Alexander A.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Laponogov, Ivan. Imperial College London; Reino Unido
dc.description.fil
Fil: Zhang, Zheng. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Doran, Sophie L. F.. Imperial College London; Reino Unido
dc.description.fil
Fil: Belluomo, Ilaria. Imperial College London; Reino Unido
dc.description.fil
Fil: Veselkov, Dennis. Imperial College London; Reino Unido
dc.description.fil
Fil: Bittremieux, Wout. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Nothias, Louis Felix. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Nothias Esposito, Mélissa. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Maloney, Katherine N.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Misra, Biswapriya B.. Wake Forest School of Medicine; Estados Unidos
dc.description.fil
Fil: Melnik, Alexey V.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Smirnov, Aleksandr. University of North Carolina; Estados Unidos
dc.description.fil
Fil: Du, Xiuxia. University of North Carolina; Estados Unidos
dc.description.fil
Fil: Jones, Kenneth L.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Dorrestein, Kathleen. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Panitchpakdi, Morgan. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Ernst, Madeleine. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: van der Hooft, Justin J. J.. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Gonzalez, Mabel. Universidad de los Andes; Colombia
dc.description.fil
Fil: Carazzone, Chiara. Universidad de los Andes; Colombia
dc.description.fil
Fil: Amézquita, Adolfo. Universidad de los Andes; Colombia
dc.description.fil
Fil: Callewaert, Chris. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Morton, James T.. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Quinn, Robert A.. Michigan State University; Estados Unidos
dc.description.fil
Fil: Bouslimani, Amina. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Albarracín Orio, Andrea Georgina. Universidad Católica de Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Recursos Naturales y Sustentabilidad José Sanchez Labrador S. J.; Argentina
dc.description.fil
Fil: Petras, Daniel. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Smania, Andrea. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Centro de Investigaciones en Química Biológica de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Centro de Investigaciones en Química Biológica de Córdoba; Argentina
dc.description.fil
Fil: Couvillion, Sneha P.. Pacific Northwest National Laboratory; Estados Unidos
dc.description.fil
Fil: Burnet, Meagan C.. Pacific Northwest National Laboratory; Estados Unidos
dc.description.fil
Fil: Nicora, Carrie D.. Pacific Northwest National Laboratory; Estados Unidos
dc.description.fil
Fil: Zink, Erika. Pacific Northwest National Laboratory; Estados Unidos
dc.description.fil
Fil: Metz, Thomas O.. Pacific Northwest National Laboratory; Estados Unidos
dc.description.fil
Fil: Artaev, Viatcheslav. LECO Corporation; Estados Unidos
dc.description.fil
Fil: Humston Fulmer, Elizabeth. LECO Corporation; Estados Unidos
dc.description.fil
Fil: Gregor, Rachel. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Meijler, Michael M.. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Mizrahi, Itzhak. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Eyal, Stav. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Anderson, Brooke. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Dutton, Rachel. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Lugan, Raphaël. Université d’Avignon et des Pays du Vaucluse; Francia
dc.description.fil
Fil: Boulch, Pauline Le. Université d’Avignon et des Pays du Vaucluse; Francia
dc.description.fil
Fil: Guitton, Yann. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments; Francia. Institut National de la Recherche Agronomique; Francia
dc.description.fil
Fil: Prevost, Stephanie. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments; Francia. Institut National de la Recherche Agronomique; Francia
dc.description.fil
Fil: Poirier, Audrey. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments; Francia. Institut National de la Recherche Agronomique; Francia
dc.description.fil
Fil: Dervilly, Gaud. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments; Francia. Institut National de la Recherche Agronomique; Francia
dc.description.fil
Fil: Le Bizec, Bruno. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments; Francia. Institut National de la Recherche Agronomique; Francia
dc.description.fil
Fil: Fait, Aaron. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Persi, Noga Sikron. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Song, Chao. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Gashu, Kelem. Ben Gurion University of the Negev; Israel
dc.description.fil
Fil: Coras, Roxana. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Guma, Monica. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Manasson, Julia. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Scher, Jose U.. New York University School of Medicine; Estados Unidos
dc.description.fil
Fil: Barupal, Dinesh Kumar. Icahn School of Medicine at Mount Sinai; Estados Unidos
dc.description.fil
Fil: Alseekh, Saleh. Max Planck Institute for Molecular Plant Physiology; Alemania
dc.description.fil
Fil: Fernie, Alisdair R.. Max Planck Institute for Molecular Plant Physiology; Alemania
dc.description.fil
Fil: Mirnezami, Reza. Royal Free Hospital NHS Foundation Trust; Reino Unido
dc.description.fil
Fil: Vasiliou, Vasilis. University of Yale; Estados Unidos
dc.description.fil
Fil: Schmid, Robin. University of Münster; Alemania
dc.description.fil
Fil: Borisov, Roman S.. Academia de Ciencias de Rusia; Rusia
dc.description.fil
Fil: Kulikova, Larisa N.. Рeoples’ Friendship University of Russia; Rusia
dc.description.fil
Fil: Knight, Rob. University of California at San Diego; Estados Unidos
dc.description.fil
Fil: Wang, Mingxun. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Hanna, George B.. Imperial College London; Reino Unido
dc.description.fil
Fil: Dorrestein, Pieter. University of California at San Diego. Skaggs School of Pharmacy & Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.description.fil
Fil: Veselkov, Kirill. Imperial College London; Reino Unido
dc.journal.title
Nature Biotechnology
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1038/s41587-020-0700-3
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.nature.com/articles/s41587-020-0700-3
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