Abstract
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.
Original language | English |
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Journal | Journal of Chemometrics |
Volume | 19 |
Issue number | 8 |
Pages (from-to) | 412-426 |
ISSN | 0886-9383 |
Publication status | Published - 2005 |