title: Computer-assisted multi-segment gradient optimization in ion chromatography.
abstract: This 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.
authors.affiliation: Department of Chemical Engineering, Vrije Universiteit Brussel, Pleinlaan 2, Brussels, Belgium. Electronic address: eva.tyteca@vub.ac.be.
authors.forename: Eva
authors.initials: E
authors.lastname: Tyteca
authors.affiliation: Australian Centre for Research on Separation Science, School of Physical Sciences, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors.forename: Soo Hyun
authors.initials: SH
authors.lastname: Park
authors.affiliation: Australian Centre for Research on Separation Science, School of Physical Sciences, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors.forename: Robert A
authors.initials: RA
authors.lastname: Shellie
authors.affiliation: Australian Centre for Research on Separation Science, School of Physical Sciences, University of Tasmania, Private Bag 75, Hobart 7001, Australia.
authors.forename: Paul R
authors.initials: PR
authors.lastname: Haddad
authors.affiliation: Department of Chemical Engineering, Vrije Universiteit Brussel, Pleinlaan 2, Brussels, Belgium.
authors.forename: Gert
authors.initials: G
authors.lastname: Desmet
mesh_terms: D000838:Anions / Q000032:analysis; D002852:Chromatography, Ion Exchange / Q000295:instrumentation / Q000379:methods; D007287:Inorganic Chemicals / Q000032:analysis*
chemical_list: D000838:Anions; D007287:Inorganic Chemicals
keywords: Automated method development; Inorganic anions; Ion chromatography (IC); Multi-segment gradients; Optimization