From MS1 to Structure: A Van Krevelen–DBE–Aromaticity‐Based Framework for Annotating Specialized Metabolites via High‐Resolution Mass Spectrometry
This is the first scalable framework to annotate specialized metabolites from MS1 data alone using integrated elemental ratios and structural descriptors. It enhances the annotation confidence for untargeted metabolomics, especially in complex, undercharacterized plant matrices, without requiring MS2 fragmentation.
Authors
- Milbya L. Costa
- Renato José da Silva Oliveira (ORCID: https://orcid.org/0000-0001-6500-4190)
- V. Silva (ORCID: https://orcid.org/0000-0002-8763-1141)
- S. Asghar
- Luiz Pereira (ORCID: https://orcid.org/0000-0001-5482-0715)
- Nerilson M. Lima (ORCID: https://orcid.org/0000-0001-9669-0306)
- Lucas Silva Tironi (ORCID: https://orcid.org/0000-0002-3151-5483)
- Matheus P. G. do Carmo
Institutions
- Universidade Federal de Alfenas (BR)
Publication Details
- Journal
- Rapid Communications in Mass Spectrometry
- Published
- 2025-09-22
- DOI
- https://doi.org/10.1002/rcm.10145
- Primary Topic
- Metabolomics and Mass Spectrometry Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
- Fundação de Amparo à Pesquisa do Estado de Minas Gerais