Chapter 18 - Mass Spectrometry and NMR Spectroscopy–Based Quantitative Metabolomics

Abstract

Quantitative metabolomics, in which known metabolites in biological mixtures are quantitatively analyzed before statistical analysis, is gaining increased importance in the rapidly growing field of metabolomics. A major benefit of the quantitative metabolomics approach compared to the global chemometric analysis of the spectral data is that it can reduce potential errors arising from numerous factors including background distortions, strong solvent signals, and peak misalignments. Quantitative metabolomics promises reliable insights into systems biology through accurate metabolite concentration measurements. The two most commonly used analytical methods in quantitative metabolomics are mass spectrometry (MS) and nuclear magnetic resonance (NMR) spectroscopy. Numerous approaches within these two major methods provide complementary as well as supplementary information on the concentrations of metabolites, their ranges, and changes in complex biological mixtures. Current technological advancements in MS and NMR combined with new experimental and computational methods enable routine quantitative analysis of hundreds of metabolites. This chapter focuses on the recent developments in MS and NMR methods, emphasizing targeted analysis of metabolite concentrations for quantitative metabolomics.