Translating community-wide spectral library into actionable chemical knowledge: a proof of concept with monoterpene indole alkaloids.

ABSTRACT: With over 3000 representatives, the monoterpene indole alkaloids (MIAs) class is among the most diverse families of plant natural products. The MS/MS spectral space exploration of these complex compounds using chemoinformatic and computational mass spectrometry tools offers a valuable opportunity to extract and share chemical insights from this emblematic family of natural products (NPs). In this work, we first present a substantially updated version of the MIADB, a database now containing 422 MS/MS spectra of MIAs that has been uploaded to the GNPS library versus 172 initial entries. We then introduce an innovative workflow that leverages hundreds of fragmentation spectra to support the FAIRification, extraction and dissemination of chemical knowledge. This workflow aims at the extraction

SUBMITTER: Szwarc S 

PROVIDER: S-EPMC12039057 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature