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Auto-deconvolution and molecular networking of gas chromatography-mass spectrometry data.
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.
Afiliação
  • Aksenov AA; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Laponogov I; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Zhang Z; Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London, UK.
  • Doran SLF; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Belluomo I; Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London, UK.
  • Veselkov D; Department of Surgery and Cancer, Imperial College London, South Kensington Campus, London, UK.
  • Bittremieux W; Intelligify Limited, London, UK.
  • Nothias LF; Department of Computing, Imperial College, South Kensington Campus, London, UK.
  • Nothias-Esposito M; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Maloney KN; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Misra BB; Department of Computer Science, University of Antwerp, Antwerp, Belgium.
  • Melnik AV; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Smirnov A; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Du X; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Jones KL; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Dorrestein K; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Panitchpakdi M; Department of Chemistry, Point Loma Nazarene University, San Diego, CA, USA.
  • Ernst M; Center for Precision Medicine, Department of Internal Medicine, Section of Molecular Medicine, Wake Forest School of Medicine, Winston-Salem, NC, USA.
  • van der Hooft JJJ; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Gonzalez M; Department of Bioinformatics and Genomics, University of North Carolina at Charlotte, Charlotte, NC, USA.
  • Carazzone C; Department of Bioinformatics and Genomics, University of North Carolina at Charlotte, Charlotte, NC, USA.
  • Amézquita A; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Callewaert C; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Morton JT; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Quinn RA; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Bouslimani A; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Orio AA; Section for Clinical Mass Spectrometry, Department of Congenital Disorders, Danish Center for Neonatal Screening, Statens Serum Institut, Copenhagen, Denmark.
  • Petras D; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Smania AM; Bioinformatics Group, Wageningen University, Wageningen, the Netherlands.
  • Couvillion SP; Department of Chemistry, Universidad de los Andes, Bogotá, Colombia.
  • Burnet MC; Department of Chemistry, Universidad de los Andes, Bogotá, Colombia.
  • Nicora CD; Department of Biological Sciences, Universidad de los Andes, Bogotá, Colombia.
  • Zink E; Center for Microbial Ecology and Technology, Ghent, Belgium.
  • Metz TO; Department of Pediatrics, University of California, San Diego, La Jolla, CA, USA.
  • Artaev V; Department of Pediatrics, University of California, San Diego, La Jolla, CA, USA.
  • Humston-Fulmer E; Center for Computational Biology, Flatiron Institute, Simons Foundation, New York, NY, USA.
  • Gregor R; Department of Biochemistry and Molecular Biology, Michigan State University, East Lansing, MI, USA.
  • Meijler MM; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Mizrahi I; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Eyal S; IRNASUS, Universidad Católica de Córdoba, CONICET, Facultad de Ciencias Agropecuarias, Córdoba, Argentina.
  • Anderson B; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, USA.
  • Dutton R; Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California,San Diego, La Jolla, CA, USA.
  • Lugan R; Universidad Nacional de Córdoba, Facultad de Ciencias Químicas, Departamento de Química Biológica Ranwel Caputto, Córdoba, Argentina.
  • Boulch PL; CONICET, Universidad Nacional de Córdoba, Centro de Investigaciones en Química Biológica de Córdoba (CIQUIBIC), Córdoba, Argentina.
  • Guitton Y; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA.
  • Prevost S; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA.
  • Poirier A; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA.
  • Dervilly G; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA.
  • Le Bizec B; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, WA, USA.
  • Fait A; LECO Corporation, St. Joseph, MI, USA.
Nat Biotechnol ; 39(2): 169-173, 2021 02.
Article em En | MEDLINE | ID: mdl-33169034
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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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Algoritmos / Metabolômica / Cromatografia Gasosa-Espectrometria de Massas Limite: Animals / Humans Idioma: En Revista: Nat Biotechnol Assunto da revista: BIOTECNOLOGIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Algoritmos / Metabolômica / Cromatografia Gasosa-Espectrometria de Massas Limite: Animals / Humans Idioma: En Revista: Nat Biotechnol Assunto da revista: BIOTECNOLOGIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos