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Computer-assisted multi-segment gradient optimization in ion chromatography
journal contribution
posted on 2015-02-13, 00:00 authored by Eva Tyteca, Soo Hyun Park, Robert ShellieRobert Shellie, Paul R Haddad, Gert DesmetThis 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.
History
Journal
Journal of Chromatography AVolume
1381Pagination
101 - 109Publisher
ElsevierLocation
Amsterdam, The NetherlandsPublisher DOI
ISSN
0021-9673eISSN
1873-3778Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2015, ElsevierUsage metrics
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No categories selectedKeywords
Automated method developmentInorganic anionsIon chromatography (IC)Multi-segment gradientsOptimizationAnionsChromatography, Ion ExchangeInorganic ChemicalsScience & TechnologyLife Sciences & BiomedicinePhysical SciencesBiochemical Research MethodsChemistry, AnalyticalBiochemistry & Molecular BiologyChemistryHYDROPHILIC INTERACTION CHROMATOGRAPHYPHASE LIQUID-CHROMATOGRAPHYRETENTION MODELSSTATIONARY-PHASESEPARATIONELUTIONSIMULATIONELUENTSSELECTIVITY
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