Fast 2D NMR for Metabolomics

Abstract

Metabolomics provides crucial information on the metabolism of living organisms, by detecting and quantifying metabolites in biofluids, biopsies or extracts. Metabolomics studies involve analysing large collections of very complex samples by NMR or mass spectrometry methods. The resulting 1D spectra are characterized by the ubiquitous overlap between metabolite signals, justifying the need for the acquisition of 2D spectra on such samples. However, the long acquisition time of conventional 2D NMR makes it incompatible with the high-throughput nature of metabolomics, which explains why the acquisition of 2D spectra is generally limited to a subset of samples. In this chapter, we will describe how fast 2D NMR methods can lead to experimental times that become compatible with the systematic incorporation of 2D NMR in metabolomics workflows. The most frequently used 2D NMR methods include non-uniform sampling and ultrafast 2D NMR, but fast-pulsing methods and Hadamard spectroscopy have also shown some potential. In this chapter, we highlight how fast 2D NMR can facilitate the identification of biomarkers in untargeted metabolomics studies. We also discuss the use of fast quantitative 2D NMR strategies to provide accurate quantification of metabolites in targeted metabolomics approaches. Finally, we describe the promising combination of fast 2D NMR methods with hyperpolarization.