Ion Identity Molecular Networking in the GNPS Environment

Robin Schmid; Daniel Petras; Louis-Félix Nothias-Scaglia; Mingxun Wang; Allegra T. Aron; Annika Jagels; Hiroshi Tsugawa; Johannes Rainer; Mar Garcia‐Aloy; Kai Dührkop; Ansgar Korf; Tomáš Pluskal; Zdeněk Kameník; Alan K. Jarmusch; Andrés Mauricio Caraballo‐Rodríguez; Kelly C. Weldon; Mélissa Nothias-Esposito; Alexander A. Aksenov; Anelize Bauermeister; Andrea G. Albarracín Orio; Carlismari Oliveira Grundmann; Fernando Vargas; Irina Koester; Julia M. Gauglitz; Emily C. Gentry; Yannick Hövelmann; Svetlana A. Kalinina; Matthew A. Pendergraft; Morgan W. Panitchpakdi; Richard M. Tehan

doi:10.1038/s41467-021-23953-9

BioinformaticsNature CommunicationsJun 22, 2021

Peer-reviewed journal article

Ion Identity Molecular Networking in the GNPS Environment

Robin Schmid iD, Daniel Petras iD, Louis-Félix Nothias-Scaglia iD, Mingxun Wang iD, Allegra T. Aron iD, Annika Jagels iD, Hiroshi Tsugawa iD, Johannes Rainer iD, Mar Garcia‐Aloy iD, Kai Dührkop iD, Ansgar Korf iD, Tomáš Pluskal iD, Zdeněk Kameník iD, Alan K. Jarmusch iD, Andrés Mauricio Caraballo‐Rodríguez iD, Kelly C. Weldon iD, Mélissa Nothias-Esposito iD, Alexander A. Aksenov iD, Anelize Bauermeister iD, Andrea G. Albarracín Orio iD, Carlismari Oliveira Grundmann iD, Fernando Vargas iD, Irina Koester iD, Julia M. Gauglitz iD, Emily C. Gentry iD, , Pieter C. Dorrestein iD

Abstract

Molecular networking connects tandem mass spectra of molecules based on the similarity of their fragmentation patterns. However, during ionization, molecules commonly form multiple ion species with different fragmentation behavior. To connect ion species of the same molecule, we developed Ion Identity Molecular Networking. These new relationships improve network connectivity, are shown to reveal novel ion-ligand complexes, enhance annotation within molecular networks, and facilitate the expansion of spectral libraries.

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