From MS1 to Structure: A Van Krevelen-DBE-Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry.

ABSTRACT:

Rationale

Classifying specialized metabolites in untargeted metabolomics remains a major challenge, particularly when relying solely on high-resolution mass spectrometry (HRMS) data at the MS1 level. Traditional approaches using Van Krevelen diagrams often lack sufficient resolution to distinguish structurally similar metabolite classes.

Methods

We developed a chemoinformatic framework that combines Van Krevelen analysis (H/C vs. O/C) with double bond equivalent (DBE) calculations to refine metabolite class annotation at Level 3 of the Metabolomics Standards Initiative (MSI). Molecular formulas were retrieved from curated structure databases and natural product repositories, and DBE values were used to refine structural classification. A dataset of over 600 curated molecular

SUBMITTER: Lima NM 

PROVIDER: S-EPMC12454732 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature