Feature-based molecular networking in the GNPS analysis environment.
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ABSTRACT:
SUBMITTER: Nothias LF
PROVIDER: S-EPMC7885687 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
Publications
Feature-based molecular networking in the GNPS analysis environment.
Nothias Louis-Félix LF Petras Daniel D Schmid Robin R Dührkop Kai K Rainer Johannes J Sarvepalli Abinesh A Protsyuk Ivan I Ernst Madeleine M Tsugawa Hiroshi H Fleischauer Markus M Aicheler Fabian F Aksenov Alexander A AA Alka Oliver O Allard Pierre-Marie PM Barsch Aiko A Cachet Xavier X Caraballo-Rodriguez Andres Mauricio AM Da Silva Ricardo R RR Dang Tam T Garg Neha N Gauglitz Julia M JM Gurevich Alexey A Isaac Giorgis G Jarmusch Alan K AK Kameník Zdeněk Z Kang Kyo Bin KB Kessler Nikolas N Koester Irina I Korf Ansgar A Le Gouellec Audrey A Ludwig Marcus M Martin H Christian C McCall Laura-Isobel LI McSayles Jonathan J Meyer Sven W SW Mohimani Hosein H Morsy Mustafa M Moyne Oriane O Neumann Steffen S Neuweger Heiko H Nguyen Ngoc Hung NH Nothias-Esposito Melissa M Paolini Julien J Phelan Vanessa V VV Pluskal Tomáš T Quinn Robert A RA Rogers Simon S Shrestha Bindesh B Tripathi Anupriya A van der Hooft Justin J J JJJ Vargas Fernando F Weldon Kelly C KC Witting Michael M Yang Heejung H Zhang Zheng Z Zubeil Florian F Kohlbacher Oliver O Böcker Sebastian S Alexandrov Theodore T Bandeira Nuno N Wang Mingxun M Dorrestein Pieter C PC
Nature methods 20200824 9
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. ...[more]
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