Feature-based molecular networking in the GNPS analysis environment

Nothias, Louis-Felix; Petras, Daniel; Schmid, Robin; Duehrkop, Kai; Rainer, Johannes; Sarvepalli, Abinesh; Protsyuk, Ivan; Ernst, Madeleine; Tsugawa, Hiroshi; Fleischauer, Markus; Aicheler, Fabian; Aksenov, Alexander A.; Alka, Oliver; Allard, Pierre-Marie; Barsch, Aiko; Cachet, Xavier; Caraballo-Rodriguez, Andres Mauricio; Da Silva, Ricardo R.; Dang, Tam; Garg, Neha; Gauglitz, Julia M.; Gurevich, Alexey; Isaac, Giorgis; Jarmusch, Alan K.; Kamenik, Zdenek; Kang, Kyo Bin; Kessler, Nikolas; Koester, Irina; Korf, Ansgar; Le Gouellec, Audrey; Ludwig, Marcus; Martin H., Christian; McCall, Laura-Isobel; McSayles, Jonathan; Meyer, Sven W.; Mohimani, Hosein; Morsy, Mustafa; Moyne, Oriane; Neumann, Steffen; Neuweger, Heiko; Nguyen, Ngoc Hung; Nothias-Esposito, Melissa; Paolini, Julien; Phelan, Vanessa V.; Pluskal, Tomas; Quinn, Robert A.; Rogers, Simon; Shrestha, Bindesh; Tripathi, Anupriya; van der Hooft, Justin J. J.; Vargas, Fernando; Weldon, Kelly C.; Witting, Michael; Yang, Heejung; Zhang, Zheng; Zubeil, Florian; Kohlbacher, Oliver; Boecker, Sebastian; Alexandrov, Theodore; Bandeira, Nuno; Wang, Mingxun; Dorrestein, Pieter C.

doi:10.1038/s41592-020-0933-6

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Feature-based molecular networking in the GNPS analysis environment

Nothias, Louis-Felix;
Petras, Daniel;
Schmid, Robin;
Duehrkop, Kai;
Rainer, Johannes;
... Kang, Kyo Bin;
외 56명

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초록

Feature-based molecular networking allows the generation of molecular networks for mass spectrometry data that can recognize isomers, incorporate relative quantification and integrate ion mobility data. Molecular networking has become a key method to visualize and annotate the chemical space in non-targeted mass spectrometry data. We present feature-based molecular networking (FBMN) as an analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure that builds on chromatographic feature detection and alignment tools. FBMN enables quantitative analysis and resolution of isomers, including from ion mobility spectrometry.

키워드

PEPTIDIC NATURAL-PRODUCTS; MASS-SPECTROMETRY DATA; DATABASE SEARCH; LC-MS; DISCOVERY; PLATFORM

제목: Feature-based molecular networking in the GNPS analysis environment

저자: Nothias, Louis-Felix; Petras, Daniel; Schmid, Robin; Duehrkop, Kai; Rainer, Johannes; Sarvepalli, Abinesh; Protsyuk, Ivan; Ernst, Madeleine; Tsugawa, Hiroshi; Fleischauer, Markus; Aicheler, Fabian; Aksenov, Alexander A.; Alka, Oliver; Allard, Pierre-Marie; Barsch, Aiko; Cachet, Xavier; Caraballo-Rodriguez, Andres Mauricio; Da Silva, Ricardo R.; Dang, Tam; Garg, Neha; Gauglitz, Julia M.; Gurevich, Alexey; Isaac, Giorgis; Jarmusch, Alan K.; Kamenik, Zdenek; Kang, Kyo Bin; Kessler, Nikolas; Koester, Irina; Korf, Ansgar; Le Gouellec, Audrey; Ludwig, Marcus; Martin H., Christian; McCall, Laura-Isobel; McSayles, Jonathan; Meyer, Sven W.; Mohimani, Hosein; Morsy, Mustafa; Moyne, Oriane; Neumann, Steffen; Neuweger, Heiko; Nguyen, Ngoc Hung; Nothias-Esposito, Melissa; Paolini, Julien; Phelan, Vanessa V.; Pluskal, Tomas; Quinn, Robert A.; Rogers, Simon; Shrestha, Bindesh; Tripathi, Anupriya; van der Hooft, Justin J. J.; Vargas, Fernando; Weldon, Kelly C.; Witting, Michael; Yang, Heejung; Zhang, Zheng; Zubeil, Florian; Kohlbacher, Oliver; Boecker, Sebastian; Alexandrov, Theodore; Bandeira, Nuno; Wang, Mingxun; Dorrestein, Pieter C.

DOI: 10.1038/s41592-020-0933-6

발행일: 2020-09

유형: Article; Early Access

저널명: Nature Methods

권: 17

호: 9

페이지: 905 ~ 908

언어: ENG

출판사: NATURE PUBLISHING GROUP

발행국가: 영국

분량: 4 페이지

ISSN: E 1548-7105
P 1548-7091