Ion Identity Molecular Networking in the GNPS Environment

ROBIN SCHMID; ANDREA G. ALBARRACÍN ORIO; DANIEL PETRAS; ET AL.; ET AL.; PIETER C. DORRESTEIN

bioRxiv

Cold Spring Harbor, NY

Lugar: New York; Año: 2020

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.