Bayesian conformational analysis of ring molecules through reversible jump MCMC

Kim Nolsøe, Mathieu Kessler, José Pérez, Henrik Madsen

    Research output: Contribution to journalJournal articleResearchpeer-review


    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 languageEnglish
    JournalJournal of Chemometrics
    Issue number8
    Pages (from-to)412-426
    Publication statusPublished - 2005

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