Anal. Chem. 2011, 83, 216–224
Quantification of High-Resolution 1H NMR Spectra from Rat Brain Extracts Robin A. de Graaf,*,† Golam M. I. Chowdhury,† and Kevin L. Behar‡ Departments of Diagnostic Radiology and Psychiatry, Magnetic Resonance Research Center, Yale University School of Medicine, New Haven, Connecticut, United States Extracting quantitative information about absolute concentrations from high-resolution 1H NMR spectra of complex mixtures such as brain extracts remains challenging. Partial overlap of resonances complicates integration, whereas simple line fitting algorithms cannot accommodate the spectral complexity of coupled spin systems. Here, it is shown that high-resolution 1H NMR spectra of rat brain extracts from 11 distinct brain regions can be reproducibly quantified using a basis set of 29 compounds. The basis set is simulated with the density matrix formalism using complete prior knowledge of chemical shifts and scalar couplings. A crucial aspect to obtain reproducible results was the inclusion of a line shape distortion common among all 73 resonances of the 29 compounds. All metabolites could be quantified with
