On the reliability of NMR relaxation data analyses: A Markov Chain Monte Carlo approach.
 

On the reliability of NMR relaxation data analyses: A Markov Chain Monte Carlo approach.

Related Articles On the reliability of NMR relaxation data analyses: A Markov Chain Monte Carlo approach.

J Magn Reson. 2014 Jul 26;246C:94-103

Authors: Abergel D, Volpato A, Coutant EP, Polimeno A

Abstract
The analysis of NMR relaxation data is revisited along the lines of a Bayesian approach. Using a Markov Chain Monte Carlo strategy of data fitting, we investigate conditions under which relaxation data can be effectively interpreted in terms of internal dynamics. The limitations to the extraction of kinetic parameters that characterize internal dynamics are analyzed, and we show that extracting characteristic time scales shorter than a few tens of ps is very unlikely. However, using MCMC methods, reliable estimates of the marginal probability distributions and estimators (average, standard deviations, etc.) can still be obtained for subsets of the model parameters. Thus, unlike more conventional strategies of data analysis, the method avoids a model selection process. In addition, it indicates what information may be extracted from the data, but also what cannot.


PMID: 25117152 [PubMed - as supplied by publisher]



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