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Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph
BACKGROUND: Identifying the molecular formula and fragmentation reactions of an unknown compound from its mass spectrum is crucial in areas such as natural product chemistry and metabolomics. We propose a method for identifying the correct candidate formula of an unidentified natural product from it...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10631010/ https://www.ncbi.nlm.nih.gov/pubmed/37936244 http://dx.doi.org/10.1186/s13321-023-00776-y |