Feature-based molecular networking in the GNPS analysis environment

Nothias, L-F; Petras, D; Schmid, R; Dührkop, K; Rainer, J; Sarvepalli, A; Protsyuk, I; Ernst, M; Tsugawa, H; Fleischauer, M; Aicheler, F; Aksenov, AA; Alka, O; Allard, P-M; Barsch, A; Cachet, X; Caraballo-Rodriguez, AM; Da Silva, RR; Dang, T; Garg, N; Gauglitz, JM; Gurevich, A; Isaac, G; Jarmusch, AK; Kameník, Z; Kang, KB; Kessler, N; Koester, I; Korf, A; Le Gouellec, A; Ludwig, M; Martin, C; McCall, L-I; McSayles, IJ; Meyer, SW; Mohimani, H; Morsy, M; Moyne, O; Neumann, S; Neuweger, H; Nguyen, NH; Nothias-Esposito, M; Paolini, J; Phelan, VV; Pluskal, T; Quinn, RA; Rogers, S; Shrestha, B; Tripathi, A; van der Hooft, JJJ; Vargas, F; Weldon, KC; Witting, M; Yang, H; Zhang, Z; Zubeil, F; Kohlbacher, O; Böcker, S; Alexandrov, T; Bandeira, N; Wang, M; Dorrestein, PC

doi:10.1038/s41592-020-0933-6

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Feature-based molecular networking in the GNPS analysis environment

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Kohlbacher, O
Research Group Biomolecular Interactions, Max Planck Institute for Developmental Biology, Max Planck Society;

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Nothias, L.-F., Petras, D., Schmid, R., Dührkop, K., Rainer, J., Sarvepalli, A., et al. (2020). Feature-based molecular networking in the GNPS analysis environment. Nature Methods, 17(9), 905-908. doi:10.1038/s41592-020-0933-6.

Cite as: https://hdl.handle.net/21.11116/0000-000A-5695-D

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.