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High-resolution magic angle spinning (HRMAS) Nuclear magnetic resonance (NMR) 1H spectroscopy is playing an increasingly important role for diagnosis. This technique enables setting up metabolite profiles of ex vivo pathological and healthy tissue. Automatic quantitation of HRMAS signals provides reliable reference profiles useful to monitor diseases and pharmaceutical follow-up. However for several...
Chemical shifts δ have been calculated for the 1 H attached to carbon atoms of sarcosine. Eight levels of theory within the DFT approach were used, mixing the four functionals B3LYP, PBE, OPBE, PBE0 and the two basis sets 6-311++G∗∗ and pcJ2. Boltzmann weighted isomer effects have been evaluated. By comparison of the 1 H NMR spectrum simulated from the calculated δ and the experimental...
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