Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph.

ABSTRACT:

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 its mass spectrum. The method involves scoring the plausibility of parent candidate formulae based on a parent subformula graph (PSG), and two possible metrics relating to the number of edges in the PSG. This method is applicable to both electron-impact mass spectrometry (EI-MS) and tandem mass spectrometry (MS/MS) data. Additionally, this work introduces the two-dimensional fragmentation plot (2DFP) for visualizing PSGs.

Results

Our results suggest that incorporating information reg

SUBMITTER: Li S 

PROVIDER: S-EPMC10631010 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature