A new chromatographic response function with automatically adapting weight factor for automated method development.

Autor: Niezen LE; Department of Chemical Engineering, Vrije Universiteit Brussel, Pleinlaan 2, Brussel 1050, Belgium., Desmet G; Department of Chemical Engineering, Vrije Universiteit Brussel, Pleinlaan 2, Brussel 1050, Belgium. Electronic address: gert.desmet@vub.be.
Jazyk: angličtina
Zdroj: Journal of chromatography. A [J Chromatogr A] 2024 Jul 19; Vol. 1727, pp. 465008. Date of Electronic Publication: 2024 May 17.
DOI: 10.1016/j.chroma.2024.465008
Abstrakt: A critical factor for automated method development in chromatography is the maximization or minimization of an objective function describing the quality (and speed) of the separation. In chromatography, this function is commonly referred to as a chromatographic response function (CRF). Many CRFs have previously been introduced, but many have unfavourable properties such as featuring multiple optima, insufficient discriminatory power, and a too strong dependence on the weight factors needed to balance resolution and time penalty components. To overcome these problems, the present study introduces a new type of CRF wherein the relative weight of the time penalty term is a self-adaptive function of the separation quality. The ability to unambiguously identify the optimal gradient settings of this newly proposed CRF is compared to that of some of the most frequently used CRFs in a study covering 100 randomly composed in silico samples. Doing so, the new CRF is found to flawlessly lead to the correct solution (=linear gradient parameters providing the highest resolution in the shortest potential time) in 100 % of the cases, while the most frequently used literature CRFs were off-target for about 50 to 60 % of the samples, even when considering the availability of spectral peak shape data. Some slight alterations to the proposed CRF are introduced and discussed as well.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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