A statistical approach to estimating adsorption-isotherm parameters in gradient-elution preparative liquid chromatography

DOI10.1214/23-AOAS1772MaRDI QIDQ6138656zbMATH OpenFDO

Authors

Publication date 16 January 2024

Published in The Annals of Applied Statistics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2201.00958

zbMATH Keywords

inverse problemadsorption isothermBayesian samplingliquid chromatographyGaussian-mixture model

Mathematics Subject Classification ID

Applications of statistics (62Pxx)

Abstract: Determining the adsorption isotherms is an issue of significant importance in preparative chromatography. A modern technique for estimating adsorption isotherms is to solve an inverse problem so that the simulated batch separation coincides with actual experimental results. However, due to the ill-posedness, the high non-linearity, and the uncertainty quantification of the corresponding physical model, the existing deterministic inversion methods are usually inefficient in real-world applications. To overcome these difficulties and study the uncertainties of the adsorption-isotherm parameters, in this work, based on the Bayesian sampling framework, we propose a statistical approach for estimating the adsorption isotherms in various chromatography systems. Two modified Markov chain Monte Carlo algorithms are developed for a numerical realization of our statistical approach. Numerical experiments with both synthetic and real data are conducted and described to show the efficiency of the proposed new method.

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