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

DOI10.1214/23-AOAS1772arXiv2201.00958MaRDI QIDQ6138656FDOQ6138656

Authors:

Publication date: 16 January 2024

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

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.

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)

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