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Feature-based molecular networking in the GNPS analysis environment
- 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
Published Web Location
https://doi.org/10.1038/s41592-020-0933-6Abstract
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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