title: (1)H NMR z-spectra of acetate methyl in stretched hydrogels: quantum-mechanical description and Markov chain Monte Carlo relaxation-parameter estimation.
abstract: 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.
authors.affiliation: School of Molecular Bioscience, University of Sydney, NSW 2006, Australia.
authors.forename: Dmitry
authors.initials: D
authors.lastname: Shishmarev
authors.affiliation: School of Molecular Bioscience, University of Sydney, NSW 2006, Australia.
authors.forename: Bogdan E
authors.initials: BE
authors.lastname: Chapman
authors.affiliation: School of Molecular Bioscience, University of Sydney, NSW 2006, Australia.
authors.forename: Christoph
authors.initials: C
authors.lastname: Naumann
authors.affiliation: School of Chemistry, Southampton University, SO17 1BJ, United Kingdom.
authors.forename: Salvatore
authors.initials: S
authors.lastname: Mamone
authors.affiliation: School of Molecular Bioscience, University of Sydney, NSW 2006, Australia. Electronic address: philip.kuchel@sydney.edu.au.
authors.forename: Philip W
authors.initials: PW
authors.lastname: Kuchel
keywords: Irreducible spherical tensors; NMR spectroscopy; Residual dipolar couplings; Sodium acetate; Stretched gelatin gel; z-Spectra