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Anal Chem. 2011 Jan 1;83(1):216-24. doi: 10.1021/ac102285c. Epub 2010 Dec 13.

Quantification of high-resolution (1)H NMR spectra from rat brain extracts.

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Department of Diagnostic Radiology, Magnetic Resonance Research Center, Yale University School of Medicine, New Haven, Connecticut 06520-8043, United States.


Extracting quantitative information about absolute concentrations from high-resolution (1)H 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 (1)H 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 <10% and <3% inter- and intrasubject variation, respectively.

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