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

Feature-based molecular networking in the GNPS analysis environment.

Nat. Methods 17, 905–908 (2020)
Publ. Version/Full Text Postprint Research data DOI
Open Access Green
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.
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Publication type Article: Journal article
Document type Scientific Article
Keywords Peptidic Natural-products; Mass-spectrometry Data; Database Search; Lc-ms; Discovery; Platform
ISSN (print) / ISBN 1548-7091
e-ISSN 1548-7105
Journal Nature Methods
Quellenangaben Volume: 17, Issue: , Pages: 905–908 Article Number: , Supplement: ,
Publisher Nature Publishing Group
Publishing Place New York, NY
Reviewing status Peer reviewed