Ion identity molecular networking for mass spectrometry-based metabolomics in the GNPS environment.

ABSTRACT: Molecular networking connects 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. As a result, the fragmentation spectra of these ion species often remain unconnected in tandem mass spectrometry-based molecular networks, leading to redundant and disconnected sub-networks of the same compound classes. To overcome this bottleneck, we develop Ion Identity Molecular Networking (IIMN) that integrates chromatographic peak shape correlation analysis into molecular networks to connect and collapse different ion species of the same molecule. The new feature relationships improve network connectivity for structurally related molecules, can be used to reveal u

SUBMITTER: Schmid R 

PROVIDER: S-EPMC8219731 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature