Automatic Chemical Profiling of Wine by Proton Nuclear Magnetic Resonance Spectroscopy.

ABSTRACT: We report the development of MagMet-W (magnetic resonance for metabolomics of wine), a software program that can automatically determine the chemical composition of wine via ¹H nuclear magnetic resonance (NMR) spectroscopy. MagMet-W is an extension of MagMet developed for the automated metabolomic analysis of human serum by ¹H NMR. We identified 70 compounds suitable for inclusion into MagMet-W. We then obtained 1D ¹H NMR reference spectra of the pure compounds at 700 MHz and incorporated these spectra into the MagMet-W compound library. The processing of the wine NMR spectra and profiling of the 70 wine compounds were then optimized based on manual ¹H NMR analysis. MagMet-W can automatically identify 70 wine compounds in most wine samples and ca

SUBMITTER: Lee BL 

PROVIDER: S-EPMC11334181 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature