Metabolite Fraction Libraries for Quantitative NMR Metabolomics.

ABSTRACT: Nuclear Magnetic Resonance (NMR) has unique strengths in metabolomics studies, particularly in quantifying mixtures and elucidating the structures of unknown molecules. One-dimensional (1D) proton (¹H) NMR is the most common method; however, spectral overlap is significant, making analysis challenging. We present a new approach that utilizes chromatographically separated fractions from a pooled sample, henceforth called a metabolite fraction library (mFL). We developed an algorithm to extract highly correlated peaks from the mFL, collectively forming a metabolite basis set (mBS). The mBS can be fit to NMR profiling data, enabling comprehensive quantification. Applied to 10 mixtures of 53 metabolites, our approach accurately quantified 50, quantified an impurity and an oxidation

SUBMITTER: Esselman C 

PROVIDER: S-EPMC12776305 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature