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.
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.
Copyright
The copyright holder for this preprint is the author/funder, who has granted bioRxiv a license to display the preprint in perpetuity. It is made available under a CC-BY-NC-ND 4.0 International license.
Posted May 13, 2020.
