Ion Identity Molecular Networking in the GNPS Environment

Autor: Yannick Hövelmann, Tomáš Pluskal, Matthew A. Pendergraft, Fernando Vargas, Kelly C. Weldon, Mélissa Nothias-Esposito, Irina Koester, Daniel Petras, Manuela Raffatellu, Mar Garcia-Aloy, Mingxun Wang, Gajender Aleti, Florian Hübner, Andrés Mauricio Caraballo-Rodríguez, Andrea Georgina Albarracín Orio, Hiroshi Tsugawa, Helena Mannochio Russo, Heiko Hayen, Julia M. Gauglitz, Richard M. Tehan, Hui Zhi, Grundmann Co, Johannes Rainer, Alan K. Jarmusch, Louis-Félix Nothias, Zdeněk Kameník, Birgit Arndt, Hans-Ulrich Humpf, Alexander A. Aksenov, Anelize Bauermeister, Morgan Panitchpakdi, Le Gouellec A, Uwe Karst, Allegra T. Aron, Emily C. Gentry, Svetlana A. Kalinina, Pieter C. Dorrestein, Kimberly A. Prather, Sebastian Böcker, Ansgar Korf, Robin Schmid, Kerry L. McPhail, Annika Jagels, Lihini I. Aluwihare, Kai Dührkop

Publikováno v: CONICET Digital (CONICET)
Consejo Nacional de Investigaciones Científicas y Técnicas
instacron:CONICET

Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion spe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b8a4a76a8fb82aafbd54467a95ae44ba
https://www.nature.com/articles/s41467-021-23953-9

Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.

Autor: Schmid R; Institute of Inorganic and Analytical Chemistry, University of Münster, Münster, Germany.; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Petras D; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA.; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA.; CMFI Cluster of Excellence, Interfaculty Institute of Microbiology and Medicine, University of Tübingen, Tübingen, Germany., Nothias LF; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Wang M; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Aron AT; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Jagels A; Institute of Food Chemistry, University of Münster, Münster, Germany., Tsugawa H; RIKEN Center for Sustainable Resource Science, Yokohama, Kanagawa, Japan.; RIKEN Center for Integrative Medical Sciences, Yokohama, Kanagawa, Japan.; Department of Biotechnology and Life Science, Tokyo University of Agriculture and Technology, Koganei-shi, Tokyo, Japan., Rainer J; Institute for Biomedicine, Eurac Research, Affiliated Institute of the University of Lübeck, Bolzano, Italy., Garcia-Aloy M; Institute for Biomedicine, Eurac Research, Affiliated Institute of the University of Lübeck, Bolzano, Italy., Dührkop K; Chair for Bioinformatics, Friedrich-Schiller-University, Jena, Germany., Korf A; Institute of Inorganic and Analytical Chemistry, University of Münster, Münster, Germany., Pluskal T; Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic., Kameník Z; Institute of Microbiology, Czech Academy of Sciences, Prague, Czech Republic., Jarmusch AK; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Caraballo-Rodríguez AM; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Weldon KC; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Nothias-Esposito M; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Aksenov AA; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA.; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, San Diego, CA, USA., Bauermeister A; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA.; Institute of Biomedical Sciences, Universidade de São Paulo, São Paulo, SP, Brazil., Albarracin Orio A; IRNASUS, Universidad Católica de Córdoba, CONICET, Facultad de Ciencias Agropecuarias, Córdoba, Argentina., Grundmann CO; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA.; School of Pharmaceutical Sciences of Ribeirão Preto, Universidade de São Paulo, Ribeirão Preto, SP, Brazil., Vargas F; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Koester I; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA., Gauglitz JM; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Gentry EC; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Hövelmann Y; Institute of Food Chemistry, University of Münster, Münster, Germany., Kalinina SA; Institute of Food Chemistry, University of Münster, Münster, Germany., Pendergraft MA; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA., Panitchpakdi M; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA., Tehan R; Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University, Corvallis, OR, USA., Le Gouellec A; Univ. Grenoble Alpes, CNRS, Grenoble INP, CHU Grenoble Alpes, TIMC-IMAG, Grenoble, France., Aleti G; Department of Psychiatry, University of California San Diego, San Diego, CA, USA., Mannochio Russo H; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA.; NuBBE, Institute of Chemistry, , São Paulo State University (UNESP), Araraquara, SP, Brazil., Arndt B; Institute of Food Chemistry, University of Münster, Münster, Germany., Hübner F; Institute of Food Chemistry, University of Münster, Münster, Germany., Hayen H; Institute of Inorganic and Analytical Chemistry, University of Münster, Münster, Germany., Zhi H; Division of Host-Microbe Systems & Therapeutics, Department of Pediatrics, University of California San Diego, La Jolla, CA, USA., Raffatellu M; Division of Host-Microbe Systems & Therapeutics, Department of Pediatrics, University of California San Diego, La Jolla, CA, USA.; Chiba University-UC San Diego Center for Mucosal Immunology, Allergy and Vaccines (CU-UCSD cMAV), La Jolla, CA, USA., Prather KA; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA., Aluwihare LI; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA., Böcker S; Chair for Bioinformatics, Friedrich-Schiller-University, Jena, Germany., McPhail KL; Department of Pharmaceutical Sciences, College of Pharmacy, Oregon State University, Corvallis, OR, USA., Humpf HU; Institute of Food Chemistry, University of Münster, Münster, Germany., Karst U; Institute of Inorganic and Analytical Chemistry, University of Münster, Münster, Germany., Dorrestein PC; Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, San Diego, CA, USA. pdorrestein@ucsd.edu.; Collaborative Mass Spectrometry Innovation Center, University of California San Diego, La Jolla, San Diego, CA, USA. pdorrestein@ucsd.edu.

Publikováno v: Nature communications [Nat Commun] 2021 Jun 22; Vol. 12 (1), pp. 3832. Date of Electronic Publication: 2021 Jun 22.