Variable-temperature NMR spectroscopy for metabolite identification in biological materials

Abstract

Nuclear magnetic resonance is a “workhorse technique” used in metabolomics, complementary to mass spectrometry. Unfortunately, only the most basic NMR methods are sensitive enough to allow fast medical screening. The most common of them, a simple ¹H NMR, suffers from low dispersion of resonance frequencies, which often hampers the identification of metabolites. In this article we show that ¹H NMR spectra contain previously overlooked parameters potentially helpful in metabolite identification, namely the rates of temperature-induced changes of chemical shifts. We prove that they are reproducible between various metabolite mixtures and can be determined quickly when Radon transform is used to process the data.