In this paper we address the problem of classifying the conformations of mmembered rings using experimental observations obtained by crystal structure analysis. We formulate a model for the data generation mechanism that consists in a multidimensional mixture model. We perform inference for the proportions and the components in a Bayesian framework, implementing an MCMC Reversible Jumps Algorithm to obtain samples of the posterior distributions. The method is illustrated on a simulated data set and on real data corresponding to cyclo-octane structures.
|Journal||Journal of Chemometrics|
|Publication status||Published - 2005|