Bayesian conformational analysis of ring molecules |
|
| 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. |
| Keywords | Cycloalcanes, Reversible Jumps, Conformational Analysis, Mixture |
| Type | Journal paper [With referee] |
| Journal | Journal of Chemometrics |
| Year | 2005 Month December pp. 35 |
| BibTeX data | [bibtex] |
| IMM Group(s) | Mathematical Statistics |