Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment
Molecular networking connects molecules based on their fragment ion mass spectra (MS2), but may leave adduct species from the same molecular family separate. To address this issue, the authors develop a networking approach that fuses MS1- and MS2-based networks and integrate it into the GNPS environ...
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Nature Portfolio
2021
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oai:doaj.org-article:c79c811ddd0b40428c0ef8e4c5a7fe4c2021-12-02T18:02:47ZIon identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment10.1038/s41467-021-23953-92041-1723https://doaj.org/article/c79c811ddd0b40428c0ef8e4c5a7fe4c2021-06-01T00:00:00Zhttps://doi.org/10.1038/s41467-021-23953-9https://doaj.org/toc/2041-1723Molecular networking connects molecules based on their fragment ion mass spectra (MS2), but may leave adduct species from the same molecular family separate. To address this issue, the authors develop a networking approach that fuses MS1- and MS2-based networks and integrate it into the GNPS environment.Robin SchmidDaniel PetrasLouis-Félix NothiasMingxun WangAllegra T. AronAnnika JagelsHiroshi TsugawaJohannes RainerMar Garcia-AloyKai DührkopAnsgar KorfTomáš PluskalZdeněk KameníkAlan K. JarmuschAndrés Mauricio Caraballo-RodríguezKelly C. WeldonMelissa Nothias-EspositoAlexander A. AksenovAnelize BauermeisterAndrea Albarracin OrioCarlismari O. GrundmannFernando VargasIrina KoesterJulia M. GauglitzEmily C. GentryYannick HövelmannSvetlana A. KalininaMatthew A. PendergraftMorgan PanitchpakdiRichard TehanAudrey Le GouellecGajender AletiHelena Mannochio RussoBirgit ArndtFlorian HübnerHeiko HayenHui ZhiManuela RaffatelluKimberly A. PratherLihini I. AluwihareSebastian BöckerKerry L. McPhailHans-Ulrich HumpfUwe KarstPieter C. DorresteinNature PortfolioarticleScienceQENNature Communications, Vol 12, Iss 1, Pp 1-12 (2021) |
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DOAJ |
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DOAJ |
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EN |
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Science Q |
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Science Q Robin Schmid Daniel Petras Louis-Félix Nothias Mingxun Wang Allegra T. Aron Annika Jagels Hiroshi Tsugawa Johannes Rainer Mar Garcia-Aloy Kai Dührkop Ansgar Korf Tomáš Pluskal Zdeněk Kameník Alan K. Jarmusch Andrés Mauricio Caraballo-Rodríguez Kelly C. Weldon Melissa Nothias-Esposito Alexander A. Aksenov Anelize Bauermeister Andrea Albarracin Orio Carlismari O. Grundmann Fernando Vargas Irina Koester Julia M. Gauglitz Emily C. Gentry Yannick Hövelmann Svetlana A. Kalinina Matthew A. Pendergraft Morgan Panitchpakdi Richard Tehan Audrey Le Gouellec Gajender Aleti Helena Mannochio Russo Birgit Arndt Florian Hübner Heiko Hayen Hui Zhi Manuela Raffatellu Kimberly A. Prather Lihini I. Aluwihare Sebastian Böcker Kerry L. McPhail Hans-Ulrich Humpf Uwe Karst Pieter C. Dorrestein Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment |
| description |
Molecular networking connects molecules based on their fragment ion mass spectra (MS2), but may leave adduct species from the same molecular family separate. To address this issue, the authors develop a networking approach that fuses MS1- and MS2-based networks and integrate it into the GNPS environment. |
| format |
article |
| author |
Robin Schmid Daniel Petras Louis-Félix Nothias Mingxun Wang Allegra T. Aron Annika Jagels Hiroshi Tsugawa Johannes Rainer Mar Garcia-Aloy Kai Dührkop Ansgar Korf Tomáš Pluskal Zdeněk Kameník Alan K. Jarmusch Andrés Mauricio Caraballo-Rodríguez Kelly C. Weldon Melissa Nothias-Esposito Alexander A. Aksenov Anelize Bauermeister Andrea Albarracin Orio Carlismari O. Grundmann Fernando Vargas Irina Koester Julia M. Gauglitz Emily C. Gentry Yannick Hövelmann Svetlana A. Kalinina Matthew A. Pendergraft Morgan Panitchpakdi Richard Tehan Audrey Le Gouellec Gajender Aleti Helena Mannochio Russo Birgit Arndt Florian Hübner Heiko Hayen Hui Zhi Manuela Raffatellu Kimberly A. Prather Lihini I. Aluwihare Sebastian Böcker Kerry L. McPhail Hans-Ulrich Humpf Uwe Karst Pieter C. Dorrestein |
| author_facet |
Robin Schmid Daniel Petras Louis-Félix Nothias Mingxun Wang Allegra T. Aron Annika Jagels Hiroshi Tsugawa Johannes Rainer Mar Garcia-Aloy Kai Dührkop Ansgar Korf Tomáš Pluskal Zdeněk Kameník Alan K. Jarmusch Andrés Mauricio Caraballo-Rodríguez Kelly C. Weldon Melissa Nothias-Esposito Alexander A. Aksenov Anelize Bauermeister Andrea Albarracin Orio Carlismari O. Grundmann Fernando Vargas Irina Koester Julia M. Gauglitz Emily C. Gentry Yannick Hövelmann Svetlana A. Kalinina Matthew A. Pendergraft Morgan Panitchpakdi Richard Tehan Audrey Le Gouellec Gajender Aleti Helena Mannochio Russo Birgit Arndt Florian Hübner Heiko Hayen Hui Zhi Manuela Raffatellu Kimberly A. Prather Lihini I. Aluwihare Sebastian Böcker Kerry L. McPhail Hans-Ulrich Humpf Uwe Karst Pieter C. Dorrestein |
| author_sort |
Robin Schmid |
| title |
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment |
| title_short |
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment |
| title_full |
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment |
| title_fullStr |
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment |
| title_full_unstemmed |
Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment |
| title_sort |
ion identity molecular networking for mass spectrometry-based metabolomics in the gnps environment |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/c79c811ddd0b40428c0ef8e4c5a7fe4c |
| work_keys_str_mv |
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