Global Metabolomics via NMR Spectroscopy

Global metabolomics detects all measurable metabolites in a sample and is ideal for comprehensive biochemical profiling for biomarker discovery. All ¹H NMR experiments for global metabolomics were performed at the Department of Chemistry, University of Oxford, using a 700-MHz Bruker AVIII spectrometer, with the Carr–Purcell–Meiboom–Gill (CPMG) relaxation editing pulse sequence for spectra acquisition. Technical details of NMR sample preparation, experiments and spectra processing have been previously published.¹³ (link)^,16 (link) Integral values of individual spectral ‘bins’ were computed with constant-sum-normalization and used as quantitative variables expressed in arbitrary units (AU). In all, 191 metabolite ‘bins’ were available for multivariate statistical analysis. Metabolite assignments were performed by referencing to literature values and the Human Metabolome Database,²¹ (link) as well as inspection of the 1D total correlation spectroscopy spectra.