Open AccessFeature-based molecular networking in the GNPS analysis environment
Author(s) -
LouisFélix Nothias,
Daniel Petras,
Robin Schmid,
Kai Dührkop,
Johannes Michael Rainer,
Abinesh Sarvepalli,
Ivan Protsyuk,
Madeleine Ernst,
Hiroshi Tsugawa,
Markus Fleischauer,
Fabian Aicheler,
Alexander A. Aksenov,
Oliver Alka,
PierreMarie Allard,
Aiko Barsch,
Xavier Cachet,
Andrés Mauricio CaraballoRodríguez,
Ricardo R. da Silva,
Tam Dang,
Neha Garg,
Julia M. Gauglitz,
Alexey Gurevich,
Giorgis Isaac,
Alan K. Jarmusch,
Zdeněk Kameník,
Kyo Bin Kang,
Nikolas Kessler,
Irina Koester,
Ansgar Korf,
Audrey Le Gouellec,
Marcus Ludwig,
Christian Martin H,
Laura-Isobel McCall,
Jonathan McSayles,
S. Meyer,
Hosein Mohimani,
Mustafa Morsy,
Oriane Moyne,
Steffen Neumann,
Heiko Neuweger,
Ngoc Hung Nguyen,
Mélissa Nothias-Esposito,
Julien Paolini,
Vanessa V. Phelan,
Tomáš Pluskal,
Robert A. Quinn,
Simon Rogers,
Bindesh Shrestha,
Anupriya Tripathi,
Justin J. J. van der Hooft,
Fernando Vargas,
Kelly C. Weldon,
Michael Witting,
Heejung Yang,
Zheng Zhang,
Florian Zubeil,
Oliver Kohlbacher,
Sebastian Böcker,
Theodore Alexandrov,
Nuno Bandeira,
Mingxun Wang,
Pieter C. Dorrestein
Publication year - 2020
Publication title -
nature methods
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 19.469
H-Index - 318
eISSN - 1548-7105
pISSN - 1548-7091
DOI - 10.1038/s41592-020-0933-6
Subject(s) - ion mobility spectrometry , feature (linguistics) , mass spectrometry , computer science , nanotechnology , chemistry , materials science , chromatography , linguistics , philosophy
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.