biostudies-literatureUnknown39(24)Lima NMCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)<h4>Rationale</h4>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.<h4>Methods</h4>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 molecularRapid communications in mass spectrometry : RCMe10145https://www.ebi.ac.uk/biostudies/studies/S-EPMC12454732biostudies-literatureFrom MS1 to Structure: A Van Krevelen-DBE-Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry.PMC12454732Oliveira RATironi LSAsghar SCosta MLPereira LAdo Carmo MPGda Silva VFLima NMfalseFrom MS1 to Structure: A Van Krevelen-DBE-Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry.<h4>Rationale</h4>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.<h4>Methods</h4>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 molecular2025-01-01T00:00:00Z20252026-05-30T03:10:47.055Z2026-05-30T03:06:54.36ZS-EPMC124547324098402410.1002/rcm.10145