Quantitative analysis in magnetic resonance spectroscopy: from metabolic profiling to in vivo biomarkers.

Nuclear magnetic resonance spectroscopy (called NMR for ex vivo techniques and MRS for in vivo techniques) has become a useful analytical and diagnostic tool in biomedicine. In the past two decades, an MR-based spectroscopic approach for translational and clinical research has emerged that allows for biochemical characterization of the tissue of interest either ex vivo (NMR-based metabolomics) or in vivo (localized MRS-single voxel or multivoxel-spectroscopic imaging). The greatest advantages of MRS techniques are their ability to detect multiple tissue-specific metabolites in a single experiment, their quantitative nature and translational component (in vitro/ex vivo-discovered metabolic biomarkers can be translated into noninvasive spectroscopic imaging protocols). Disadvantages of MRS include low sensitivity and spectral resolution and, in case of NMR-metabolomics, metabolite degradation and incomplete recovery in processed samples. In vivo MRS has worse spectral resolution than ex vivo high-resolution NMR due to the inherently wider lines of metabolites in vivo and the difficulty of using traditional line-narrowing methods (e.g., sample spinning). It also suffers from poor time-resolution, therefore offering fewer metabolic biomarkers to be followed in vivo. In the present review article, we provide considerations for establishing reliable protocols (both in vivo and ex vivo) for metabolite detection, recovery and quantification from in vivo and ex vivo MR spectra.