Utilizing High-Resolution Mass Spectrometry Data Mining Strategy in R Programming Language for Rapid Annotation of Absorbed Prototypes and Metabolites of Gypenosides.

ABSTRACT: The rapid and accurate annotation of the complex compounds and metabolites in natural products remains a significant challenge. In this study, we developed an integrated strategy to efficiently and accurately profile both the prototypes and metabolites of natural products in vivo. And this was achieved by establishing a gypenosides constituent database and utilizing R programming language to combine sample selection, virtual metabolite database construction, polygon mass defect filtering, and Kendrick mass defect filtering. In addition, the annotation strategy was successfully applied to identify the prototypes and metabolites of gypenosides in mice serum. As a case study, gypenoside LXXV was used to validate the feasibility of this approach. The results demonstrated 36 prototypes and 108

SUBMITTER: Li X 

PROVIDER: S-EPMC11858763 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature