Annotation of natural product compound families using molecular networking topology and structural similarity fingerprinting.

ABSTRACT: Spectral matching of MS² fragmentation spectra has become a popular method for characterizing natural products libraries but identification remains challenging due to differences in MS² fragmentation properties between instruments and the low coverage of current spectral reference libraries. To address this bottleneck we present Structural similarity Network Annotation Platform for Mass Spectrometry (SNAP-MS) which matches chemical similarity grouping in the Natural Products Atlas to grouping of mass spectrometry features from molecular networking. This approach assigns compound families to molecular networking subnetworks without the need for experimental or calculated reference spectra. We demonstrate SNAP-MS can accurately annotate subnetworks built from both refer

SUBMITTER: Morehouse NJ 

PROVIDER: S-EPMC9852437 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature