info:eu-repo/semantics/article
Ion Identity Molecular Networking in the GNPS Environment
Fecha
2020-05-13Registro en:
Schmid, Robin; Petras, Daniel; Nothias, Louis Félix; Wang, Mingxun; Aron, Allegra T.; et al.; Ion Identity Molecular Networking in the GNPS Environment; Nature; Nature Communications; -; -; 13-5-2020; 1-20
1943-0264
CONICET Digital
CONICET
Autor
Schmid, Robin
Petras, Daniel
Nothias, Louis Félix
Wang, Mingxun
Aron, Allegra T.
Jagels, Annika
Tsugawa, Hiroshi
Rainer, Johannes
Garcia-Aloy, Mar
Dührkop, Kai
Korf, Ansgar
Pluskal, Tomáš
Kameník, Zdeněk
Jarmusch, Alan K.
Caraballo Rodríguez, Andrés Mauricio
Weldon, Kelly
Nothias Esposito, Melissa
Aksenov, Alexander A.
Bauermeister, Anelize
Albarracín Orio, Andrea Georgina
Grundmann, Carlismari O.
Vargas, Fernando
Koester, Irina
Gauglitz, Julia M.
Gentry, Emily C.
Hövelmann, Yannick
Kalinina, Svetlana A.
Pendergraft, Matthew A.
Panitchpakdi, Morgan W.
Tehan, Richard
Le Gouellec, Audrey
Aleti, Gajender
Mannochio Russo, Helena
Arndt, Birgit
Hübner, Florian
Hayen, Heiko
Zhi, Hui
Raffatellu, Manuela
Prather, Kimberly A.
Aluwihare, Lihini I.
Böcker, Sebastian
McPhail, Kerry L.
Humpf, Hans-Ulrich
Karst, Uwe
Dorrestein, Pieter
Resumen
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.