1 Department of Informatics and Mathematical Modeling, Technical University of Denmark2 Mathematical Statistics, Department of Informatics and Mathematical Modeling, Technical University of Denmark3 unknown4 Department of Applied Mathematics and Computer Science, Technical University of Denmark
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 of Chemometrics, 2005, Vol 19, Issue 8, p. 412-426