Ion Identity Molecular Networking in the GNPS Environment

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 Identi...

Full description

Saved in:
Bibliographic Details
Published inbioRxiv
Main Authors Schmid, Robin, Petras, Daniel, Louis-Felix Nothias, Wang, Mingxun, Aron, Allegra T, Jagels, Annika, Tsugawa, Hiroshi, Rainer, Johannes, Garcia-Aloy, Mar, Duehrkop, Kai, Korf, Ansgar, Pluskal, Tomas, Kamenik, Zdenek, Jarmusch, Alan K, Caraballo-Rodriguez, Andres Mauricio, Weldon, Kelly, Nothias-Esposito, Melissa, Aksenov, Alexander A, Bauermeister, Anelize, Albarracin-Orio, Andrea, Grundmann, Carlismari O, Vargas, Fernando, Koester, Irina, Gauglitz, Julia M, Gentry, Emily C, Hoevelmann, Yannick, Kalinina, Svetlana A, Pendergraft, Matthew A, Panitchpakdi, Morgan W, Tehan, Richard, Audrey Le Gouellec, Aleti, Gajender, Russo, Helena Mannochio, Arndt, Birgit, Huebner, Florian, Hayen, Heiko, Hui, Zhi, Raffatellu, Manuela, Prather, Kimberly A, Aluwihare, Lihini I, Boecker, Sebastian, Mcphail, Kerry L, Hans-Ulrich Humpf, Karst, Uwe, Dorrestein, Pieter C
Format Paper
LanguageEnglish
Published Cold Spring Harbor Cold Spring Harbor Laboratory Press 13.05.2020
Subjects
Ionization
Online AccessGet full text

Cover

More Information
Summary: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. Competing Interest Statement MW is the founder of Ometa Labs LLC. AA is a consultant for Ometa Labs LLC. SB and KD are co-founders of Bright Giant GmbH. AK is an employee of Bruker Daltonics GmbH.
DOI:10.1101/2020.05.11.088948