(1)H NMR z-spectra of acetate methyl in stretched hydrogels: quantum-mechanical description and Markov chain Monte Carlo relaxation-parameter estimation

The (1)H NMR signal of the methyl group of sodium acetate is shown to be a triplet in the anisotropic environment of stretched gelatin gel. The multiplet structure of the signal is due to the intra-methyl residual dipolar couplings. The relaxation properties of the spin system were probed by recordi...

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Bibliographic Details
Published in:Journal of magnetic resonance (1997) 2015-01, Vol.250, p.29-36
Main Authors: Shishmarev, Dmitry, Chapman, Bogdan E, Naumann, Christoph, Mamone, Salvatore, Kuchel, Philip W
Format: Article
Language:English
Online Access:Get full text
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Summary:The (1)H NMR signal of the methyl group of sodium acetate is shown to be a triplet in the anisotropic environment of stretched gelatin gel. The multiplet structure of the signal is due to the intra-methyl residual dipolar couplings. The relaxation properties of the spin system were probed by recording steady-state irradiation envelopes ('z-spectra'). A quantum-mechanical model based on irreducible spherical tensors formed by the three magnetically equivalent spins of the methyl group was used to simulate and fit experimental z-spectra. The multiple parameter values of the relaxation model were estimated by using a Bayesian-based Markov chain Monte Carlo algorithm.
ISSN:1096-0856
DOI:10.1016/j.jmr.2014.11.001