Feature-based Molecular Networking in the GNPS Analysis Environment

Louis-Félix Nothias-Scaglia; Daniel Petras; Robin Schmid; Kai Dührkop; Johannes Rainer; Abinesh Sarvepalli; Ivan Protsyuk; Madeleine Ernst; Hiroshi Tsugawa; Markus Fleischauer; Fabian Aicheler; Alexander A. Aksenov; Oliver Alka; Pierre‐Marie Allard; Aiko Barsch; Xavier Cachet; Andrés Mauricio Caraballo‐Rodríguez; Ricardo Silva; Tam Dang; Neha Garg; Julia M. Gauglitz; Alexey A. Gurevich; Giorgis Isaac; Alan K. Jarmusch; Zdeněk Kameník; Kyo Bin Kang; Nikolas Kessler; Irina Koester; Ansgar Korf; Audrey Le Gouëllec

doi:10.1038/s41592-020-0933-6

BioinformaticsNature MethodsAug 24, 2020

Peer-reviewed journal article

Feature-based Molecular Networking in the GNPS Analysis Environment

Louis-Félix Nothias-Scaglia iD, Daniel Petras iD, Robin Schmid iD, Kai Dührkop iD, Johannes Rainer iD, Abinesh Sarvepalli, Ivan Protsyuk, Madeleine Ernst iD, Hiroshi Tsugawa iD, Markus Fleischauer iD, Fabian Aicheler, Alexander A. Aksenov iD, Oliver Alka iD, Pierre‐Marie Allard iD, Aiko Barsch iD, Xavier Cachet iD, Andrés Mauricio Caraballo‐Rodríguez iD, Ricardo Silva iD, Tam Dang iD, Neha Garg iD, Julia M. Gauglitz iD, Alexey A. Gurevich iD, Giorgis Isaac iD, Alan K. Jarmusch iD, Zdeněk Kameník iD, , Pieter C. Dorrestein iD

Abstract

Molecular networking has become a key method used to visualize and annotate the chemical space in non-targeted mass spectrometry-based experiments. However, distinguishing isomeric compounds and quantitative interpretation are currently limited. Therefore, we created Feature-based Molecular Networking (FBMN) as a new analysis method in the Global Natural Products Social Molecular Networking (GNPS) infrastructure. FBMN leverages feature detection and alignment tools to enhance quantitative analyses and isomer distinction, including from ion-mobility spectrometry experiments, in molecular networks.

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