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Computer-assisted multi-segment gradient optimization in ion chromatography
journal contribution
posted on 2023-05-18, 09:33 authored by Tyteca, E, Park, S, Robert ShellieRobert Shellie, Paul HaddadPaul Haddad, Desmet, GThis study reports simulation and optimization of ion chromatography separations using multi-segment gradient elution. First, an analytical expression for the gradient retention factor under these complex elution profiles was derived. This allows a rapid retention time prediction calculations under different gradient conditions, during computer-assisted method development. Next, these analytical expressions were implemented in an in-house written Matlab® routine that searches for the optimal (multi-segment) gradient conditions, either via a four-segment grid search or via the recently proposed one-segment-per-component search, in which the slope is adjusted after the elution of each individual component. Evaluation of the retention time simulation and optimization approaches was performed on a mixture of 18 inorganic anions and different subsets with varying number of compounds. The two considered multi-segment gradient optimization searches resulted in similar proposed gradient profiles, and corresponding chromatograms. Moreover, the resultant chromatograms were clearly superior to the chromatograms obtained from the best simple linear gradient profiles, found via a fine grid search. The proposed approach is useful for automated method development in ion chromatography in which complex elution profiles are often used to increase the separation power.
Funding
Australian Research Council
Pfizer
Thermo Fisher Scientific Australia
History
Publication title
Journal of Chromatography AVolume
1381Pagination
101-109ISSN
0021-9673Department/School
School of Natural SciencesPublisher
Elsevier Science BvPlace of publication
Po Box 211, Amsterdam, Netherlands, 1000 AeRights statement
Copyright 2015 Elsevier B.V.Repository Status
- Restricted