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

dc.creatorAksenov, Alexander A.
dc.creatorLaponogov, Ivan
dc.creatorZhang, Zheng
dc.creatorDoran, Sophie L. F.
dc.creatorBelluomo, Ilaria
dc.creatorVeselkov, Dennis
dc.creatorBittremieux, Wout
dc.creatorNothias, Louis Felix
dc.creatorNothias-Esposito, Mélissa
dc.creatorMaloney, Katherine N.
dc.creatorMisra, Biswapriya B.
dc.creatorMelnik, Alexey V.
dc.creatorSmirnov, Aleksandr
dc.creatorDu, Xiuxia
dc.creatorJones, Kenneth L.
dc.creatorDorrestein, Kathleen
dc.creatorPanitchpakdi, Morgan
dc.creatorErnst, Madeleine
dc.creatorvan der Hooft, Justin J. J.
dc.creatorGonzalez, Mabel
dc.creatorCarazzone, Chiara
dc.creatorAmézquita, Adolfo
dc.creatorCallewaert, Chris
dc.creatorMorton, James T.
dc.creatorQuinn, Robert A.
dc.creatorBouslimani, Amina
dc.creatorOrio, Andrea Albarracín
dc.creatorPetras, Daniel
dc.creatorSmania, Andrea M.
dc.creatorCouvillion, Sneha P.
dc.creatorBurnet, Meagan C.
dc.creatorNicora, Carrie D.
dc.creatorZink, Erika
dc.creatorMetz, Thomas O.
dc.creatorArtaev, Viatcheslav
dc.creatorHumston-Fulmer, Elizabeth
dc.creatorGregor, Rachel
dc.creatorMeijler, Michael M.
dc.creatorMizrahi, Itzhak
dc.creatorEyal, Stav
dc.creatorAnderson, Brooke
dc.creatorDutton, Rachel
dc.creatorLugan, Raphaël
dc.creatorBoulch, Pauline Le
dc.creatorGuitton, Yann
dc.creatorPrevost, Stephanie
dc.creatorPoirier, Audrey
dc.creatorDervilly, Gaud
dc.creatorLe Bizec, Bruno
dc.creatorFait, Aaron
dc.creatorPersi, Noga Sikron
dc.creatorSong, Chao
dc.creatorGashu, Kelem
dc.creatorCoras, Roxana
dc.creatorGuma, Monica
dc.creatorManasson, Julia
dc.creatorScher, Jose U.
dc.creatorBarupal, Dinesh Kumar
dc.creatorAlseekh, Saleh
dc.creatorFernie, Alisdair R.
dc.creatorMirnezami, Reza
dc.creatorVasiliou, Vasilis
dc.creatorSchmid, Robin
dc.creatorBorisov, Roman S.
dc.creatorKulikova, Larisa N.
dc.creatorKnight, Rob
dc.creatorWang, Mingxun
dc.creatorHanna, George B.
dc.creatorDorrestein, Pieter C.
dc.creatorVeselkov, Kirill
dc.date2021
dc.date.accessioned2023-04-10T17:50:07Z
dc.date.available2023-04-10T17:50:07Z
dc.identifierhttp://pa.bibdigital.ucc.edu.ar/3478/1/A_Aksenov_Laponogov_Zhang.pdf
dc.identifier.urihttps://hdl.handle.net/20.500.12032/85931
dc.descriptionWe 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.descriptionFil: Aksenov, Alexander A. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Aksenov, Alexander A. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Laponogov, Ivan. South Kensington Campus. Imperial College London. Department of Surgery and Cancer; Reino Unido
dc.descriptionFil: Zhang, Zheng. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Doran, Sophie L. F. South Kensington Campus. Imperial College London. Department of Surgery and Cancer; Reino Unido
dc.descriptionFil: Belluomo, Ilaria. South Kensington Campus. Imperial College London. Department of Surgery and Cancer; Reino Unido
dc.descriptionFil: Veselkov, Dennis. Intelligify Limited. Reino Unido. South Kensington Campus. Imperial College. Department of Computing; Reino Unido
dc.descriptionFil: Bittremieux, Wout. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Bittremieux, Wout. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Bittremieux, Wout. University of Antwerp. Department of Computer Science; Belgica
dc.descriptionFil: Nothias, Louis Felix. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Nothias, Louis Felix. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Nothias-Esposito, Mélissa. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Nothias-Esposito, Mélissa. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Maloney, Katherine N. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Maloney, Katherine N. Point Loma Nazarene University. Department of Chemistry; Estados Unidos
dc.descriptionFil: Misra, Biswapriya B. Wake Forest School of Medicine. Section of Molecular Medicine. Department of Internal Medicine. Center for Precision Medicine; Estados Unidos
dc.descriptionFil: Melnik, Alexey V. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Smirnov, Aleksandr. University of North Carolina at Charlotte. Department of Bioinformatics and Genomics; Estados Unidos
dc.descriptionFil: Du, Xiuxia. University of North Carolina at Charlotte. Department of Bioinformatics and Genomics; Estados Unidos
dc.descriptionFil: Jones, Kenneth L. University of North Carolina at Charlotte. Department of Bioinformatics and Genomics; Estados Unidos
dc.descriptionFil: Dorrestein, Kathleen. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Dorrestein, Kathleen. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Panitchpakdi, Morgan. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Ernst, Madeleine. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Ernst, Madeleine. Statens Serum Institut. Danish Center for Neonatal Screening. Department of Congenital Disorders. Section for Clinical Mass Spectrometry; Dinamarca
dc.descriptionFil: van der Hooft, Justin J. J. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: van der Hooft, Justin J. J. Wageningen University. Bioinformatics Group; Países Bajos
dc.descriptionFil: Gonzalez, Mabel. Universidad de los Andes. Department of Chemistry; Colombia
dc.descriptionFil: Carazzone, Chiara. Universidad de los Andes. Department of Chemistry; Colombia
dc.descriptionFil: Amézquita, Adolfo. Universidad de los Andes. Department of Biological Sciences; Colombia
dc.descriptionFil: Callewaert, Chris. Center for Microbial Ecology and Technology; Belgica
dc.descriptionFil: Callewaert, Chris. University of California. Department of Pediatrics; Estados Unidos
dc.descriptionFil: Morton, James T. University of California. Department of Pediatrics; Estados Unidos
dc.descriptionFil: Morton, James T. Simons Foundation. Flatiron Institute. Center for Computational Biology; Estados Unidos
dc.descriptionFil: Quinn, Robert A. Michigan State University. Department of Biochemistry and Molecular Biology; Estados Unidos
dc.descriptionFil: Bouslimani, Amina. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Bouslimani, Amina. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Orio, Andrea Albarracín. Universidad Católica de Córdoba. IRNASUS. CONICET. Facultad de Ciencias Agropecuarias; Argentina
dc.descriptionFil: Petras, Daniel. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Petras, Daniel. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Smania, Andrea M. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Departamento de Química Biológica Ranwel Caputto; Argentina
dc.descriptionFil: Smania, Andrea M. Centro de Investigaciones en Química Biológica de Córdoba. Universidad Nacional de Córdoba. CONICET; Argentina
dc.descriptionFil: Couvillion, Sneha P. Pacific Northwest National Laboratory. Biological Sciences Division; Estados Unidos
dc.descriptionFil: Burnet, Meagan C. Pacific Northwest National Laboratory. Biological Sciences Division; Estados Unidos
dc.descriptionFil: Nicora, Carrie D. Pacific Northwest National Laboratory. Biological Sciences Division; Estados Unidos
dc.descriptionFil: Zink, Erika. Pacific Northwest National Laboratory. Biological Sciences Division; Estados Unidos
dc.descriptionFil: Metz, Thomas O. Pacific Northwest National Laboratory. Biological Sciences Division; Estados Unidos
dc.descriptionFil: Artaev, Viatcheslav. LECO Corporation; Estados Unidos
dc.descriptionFil: Humston-Fulmer, Elizabeth. LECO Corporation; Estados Unidos
dc.descriptionFil: Gregor, Rachel. Ben-Gurion University of the Negev. Department of Chemistry and the National Institute for Biotechnology in the Negev; Israel
dc.descriptionFil: Meijler, Michael M. Ben-Gurion University of the Negev. Department of Chemistry and the National Institute for Biotechnology in the Negev; Israel
dc.descriptionFil: Mizrahi, Itzhak. Ben-Gurion University of the Negev. Department of Life Sciences and the National Institute for Biotechnology in the Negev; Israel
dc.descriptionFil: Eyal, Stav. Ben-Gurion University of the Negev. Department of Life Sciences and the National Institute for Biotechnology in the Negev; Israel
dc.descriptionFil: Anderson, Brooke. University of California. Division of Biological Sciences; Estados Unidos
dc.descriptionFil: Dutton, Rachel. University of California. Division of Biological Sciences; Estados Unidos
dc.descriptionFil: Lugan, Raphaël. Université d’Avignon et des Pays du Vaucluse, Agrosciences. UMR Qualisud; Francia
dc.descriptionFil: Boulch, Pauline Le. Université d’Avignon et des Pays du Vaucluse, Agrosciences. UMR Qualisud; Francia
dc.descriptionFil: Guitton, Yann. INRAe. Oniris. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA); Francia
dc.descriptionFil: Prevost, Stephanie. INRAe. Oniris. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA); Francia
dc.descriptionFil: Poirier, Audrey. INRAe. Oniris. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA); Francia
dc.descriptionFil: Dervilly, Gaud. INRAe. Oniris. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA); Francia
dc.descriptionFil: Le Bizec, Bruno. Oniris. Laboratoire d’Etude des Résidus et Contaminants dans les Aliments (LABERCA); Francia
dc.descriptionFil: Fait, Aaron. Ben Gurion University of the Negev. Sede Boqer Campus. The Jacob Blaustein Institutes for Desert Research. The French Associates Institute for Agriculture and Biotechnology of Dryland; Israel
dc.descriptionFil: Persi, Noga Sikron. Ben Gurion University of the Negev. Sede Boqer Campus. The Jacob Blaustein Institutes for Desert Research. The French Associates Institute for Agriculture and Biotechnology of Dryland; Israel
dc.descriptionFil: Song, Chao. Ben Gurion University of the Negev. Sede Boqer Campus. The Jacob Blaustein Institutes for Desert Research. The French Associates Institute for Agriculture and Biotechnology of Dryland; Israel
dc.descriptionFil: Gashu, Kelem. Ben Gurion University of the Negev. Sede Boqer Campus. The Jacob Blaustein Institutes for Desert Research. The French Associates Institute for Agriculture and Biotechnology of Dryland; Israel
dc.descriptionFil: Coras, Roxana. University of California. Department of Medicine. Division of Rheumatology; Estados Unidos
dc.descriptionFil: Guma, Monica. University of California. Department of Medicine. Division of Rheumatology; Estados Unidos
dc.descriptionFil: Manasson, Julia. New York University School of Medicine. Department of Medicine. Division of Rheumatology; Estados Unidos
dc.descriptionFil: Scher, Jose U. New York University School of Medicine. Department of Medicine. Division of Rheumatology; Estados Unidos
dc.descriptionFil: Barupal, Dinesh Kumar. Icahn School of Medicine at Mount Sinai. Department of Environmental Medicine and Public Health; Estados Unidos
dc.descriptionFil: Alseekh, Saleh. Max Planck Institute for Molecular Plant Physiology; Alemania
dc.descriptionFil: Alseekh, Saleh. Center of Plant Systems Biology and Biotechnology (CPSBB); Bulgaria
dc.descriptionFil: Fernie, Alisdair R. Max Planck Institute for Molecular Plant Physiology; Alemania
dc.descriptionFil: Fernie, Alisdair R. Center of Plant Systems Biology and Biotechnology (CPSBB); Bulgaria
dc.descriptionFil: Mirnezami, Reza. Royal Free Hospital NHS Foundation Trust. Department of Colorectal Surgery; Reino Unido
dc.descriptionFil: Vasiliou, Vasilis. Yale University. Yale School of Public Health. Department of Environmental Health Sciences; Estados Unidos
dc.descriptionFil: Schmid, Robin. University of Münster. Institute of Inorganic and Analytical Chemistry; Alemania
dc.descriptionFil: Borisov, Roman S. A.V. Topchiev Institute of Petrochemical Synthesis RAS; Rusia
dc.descriptionFil: Kulikova, Larisa N. Рeoples’ Friendship University of Russia (RUDN University); Rusia
dc.descriptionFil: Knight, Rob. University of California. Department of Pediatrics; Estados Unidos
dc.descriptionFil: Knight, Rob. University of California. UCSD Center for Microbiome Innovation; Estados Unidos
dc.descriptionFil: Knight, Rob. University of California. Department of Bioengineering; Estados Unidos
dc.descriptionFil: Wang, Mingxun. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Wang, Mingxun. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Hanna, George B. South Kensington Campus. Imperial College London. Department of Surgery and Cancer; Reino Unido
dc.descriptionFil: Dorrestein, Pieter C. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences; Estados Unidos
dc.descriptionFil: Dorrestein, Pieter C. University of California. Skaggs School of Pharmacy and Pharmaceutical Sciences. Collaborative Mass Spectrometry Innovation Center; Estados Unidos
dc.descriptionFil: Dorrestein, Pieter C. University of California. Department of Pediatrics; Estados Unidos
dc.descriptionFil: Veselkov, Kirill. South Kensington Campus. Imperial College London. Department of Surgery and Cancer; Reino Unido
dc.formatapplication/pdf
dc.languagespa
dc.publisherNature Research
dc.relationhttp://pa.bibdigital.ucc.edu.ar/3478/
dc.relationhttps://www.scopus.com/redirect/linking.uri?targetURL=https%3a%2f%2fdoi.org%2f10.1038%2fs41587-020-0700-3&locationID=1&categoryID=4&eid=2-s2.0-85095678581&issn=10870156&linkType=ViewAtPublisher&year=2021&origin=recordpage&dig=b55b6391e39964059ec63939547118d9
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/10.1038/s41587-020-0700-3
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rightshttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.sourceAksenov, 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 (2021) Auto-deconvolution and molecular networking of gas chromatography–mass spectrometry data. Nature Biotechnology, 39 (2). ISSN 1087-0156
dc.subjectQ Ciencia (General)
dc.subjectS Agricultura (General)
dc.titleAuto-deconvolution and molecular networking of gas chromatography–mass spectrometry data
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo


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