47. An Experimental Validation of a Bayesian Model for Quantification in NMR Spectroscopy

Y. Matviychuk, E.v. Harbou, D.J. Holland, Journal of Magnetic Resonance, (2017) DOI: 10.1016/j.jmr.2017.10.009

In this paper, we present a general model for an NMR signal that, in a principled way, takes into account the effects of chemical shifts, relaxation, lineshape imperfections, phasing, and baseline distortions. We test the model using both simulations and experiments, concentrating on simple spectra with well-resolved peaks where we expect conventional analysis to be effective. Our results of quantifying mixture compositions compare favourably with the established methods.