Nothias, Louis-Félix; Petras, Daniel; Schmid, Robin; Dührkop, 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; Kameník, Zdeněk; 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, Tomáš; Quinn, Robert A; Rogers, Simon; Shrestha, Bindesh; Tripathi, Anupriya; van der Hooft, Justin JJ; Vargas, Fernando; Weldon, Kelly C; Witting, Michael; Yang, Heejung; Zhang, Zheng; Zubeil, Florian; Kohlbacher, Oliver; Böcker, 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

2020

Nothias, Louis-Félix;
Petras, Daniel;
Schmid, Robin;
Dührkop, 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;
Kameník, Zdeněk;
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, Tomáš;
Quinn, Robert A;
Rogers, Simon;
Shrestha, Bindesh;
Tripathi, Anupriya;
van der Hooft, Justin JJ;
Vargas, Fernando;
Weldon, Kelly C;
Witting, Michael;
Yang, Heejung;
Zhang, Zheng;
Zubeil, Florian;
Kohlbacher, Oliver;
Böcker, Sebastian;
Alexandrov, Theodore;
Bandeira, Nuno;
Wang, Mingxun;
Dorrestein, Pieter C
et al.

Published Web Location

https://doi.org/10.1038/s41592-020-0933-6

Abstract

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.

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Feature-based molecular networking in the GNPS analysis environment

Published Web Location