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A Metropolis Monte Carlo Implementation of Bayesian Time-Domain Parameter Estimation: Application to Coupling Constant Estimation from Antiphase Multiplets

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The Bayesian perspective on statistics asserts that it makes sense to speak of a probability of an unknown parameter having a particular value. Given a model for an observed, noise-corrupted signal, we may use Bayesian methods to estimate not only the most probable value for each parameter but also their distributions. We present an implementation of the Bayesian parameter estimation formalism developed by G. L. Bretthorst (1990,J. Magn. Reson.88, 533) using the Metropolis Monte Carlo sampling algorithm to perform the parameter and error estimation. This allows us to make very few assumptions about the shape of the posterior distribution, and allows the easy introduction of prior knowledge about constraints among the model parameters. We present evidence that the error estimates obtained in this manner are realistic, and that the Monte Carlo approach can be used to accurately estimate coupling constants from antiphase doublets in synthetic and experimental data.

Document Type: Research Article

Affiliations: Department of Chemistry, Yale University, New Haven, Connecticut, 06511

Publication date: February 1, 1998

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