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...

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Detalles Bibliográficos
Autores principales: Li, Sean, Bohman, Björn, Flematti, Gavin R., Jayatilaka, Dylan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2023
Materias:
Research
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

Internet

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

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