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Computer-assisted simulation and optimisation of retention in ion chromatography
journal contribution
posted on 2016-06-01, 00:00 authored by B K Ng, T T Y Tan, Robert ShellieRobert Shellie, G W Dicinoski, P R Haddad© 2015. Trends in the use of in silico approaches for the prediction of analyte retention and optimisation of separations in ion chromatography (IC) over the past decade are reviewed. The applicability of gradient elution and the use of complex eluent profiles containing both isocratic and gradient eluent steps are discussed in terms of their applicability for efficient and fast separations. Experimental optimisation of both gradients and complex elution profiles involves a large input in time; thus, in silico optimisation is a highly attractive option. Consequently, the core of this review focuses on insightful modelling of retention time and peak width for simulating isocratic, gradient and multistep gradient separations in IC. Optimisation strategies, current trends in IC modelling as well as challenges and prospects for future development are also discussed.
History
Journal
TrAC trends in analytical chemistryVolume
80Pagination
625 - 635Publisher
ElsevierLocation
Amsterdam, The NetherlandsPublisher DOI
ISSN
0165-9936eISSN
1879-3142Language
engPublication classification
C1 Refereed article in a scholarly journalCopyright notice
2015, Elsevier B.V.Usage metrics
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No categories selectedKeywords
Science & TechnologyPhysical SciencesChemistry, AnalyticalChemistryIon chromatographySimulationRetention timePeak widthOptimisationHard modelSoft modelIn silicoMethod developmentModellingARTIFICIAL NEURAL-NETWORKSPERFORMANCE LIQUID-CHROMATOGRAPHYMOBILE-PHASE COMPOSITIONGRADIENT ELUTIONEXCHANGE CHROMATOGRAPHYANION CHROMATOGRAPHYAMINO-ACIDSFLOW-RATETHEORETICAL CONSIDERATIONSCOLUMN TEMPERATURE
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