{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["39(24)"],"submitter":["Lima NM"],"funding":["Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)","Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG)"],"pubmed_abstract":["<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 molecular"],"journal":["Rapid communications in mass spectrometry : RCM"],"pagination":["e10145"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12454732"],"repository":["biostudies-literature"],"pubmed_title":["From MS1 to Structure: A Van Krevelen-DBE-Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry."],"pmcid":["PMC12454732"],"pubmed_authors":["Oliveira RA","Tironi LS","Asghar S","Costa ML","Pereira LA","do Carmo MPG","da Silva VF","Lima NM"],"additional_accession":[]},"is_claimable":false,"name":"From MS1 to Structure: A Van Krevelen-DBE-Aromaticity-Based Framework for Annotating Specialized Metabolites via High-Resolution Mass Spectrometry.","description":"<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 molecular","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025","modification":"2026-05-30T03:10:47.055Z","creation":"2026-05-30T03:06:54.36Z"},"accession":"S-EPMC12454732","cross_references":{"pubmed":["40984024"],"doi":["10.1002/rcm.10145"]}}