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Computer-assisted simulation and optimisation of retention in ion chromatography


Ng, BK and Tan, TTY and Shellie, RA and Dicinoski, GW and Haddad, PR, Computer-assisted simulation and optimisation of retention in ion chromatography, TrAC - Trends in Analytical Chemistry, 80 pp. 625-635. ISSN 0165-9936 (2016) [Refereed Article]

Copyright Statement

Copyright 2015 Crown Copyright

DOI: doi:10.1016/j.trac.2015.07.015


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.

Item Details

Item Type:Refereed Article
Keywords:Ion chromatography, computer optimisation, retention modelling
Research Division:Chemical Sciences
Research Group:Analytical chemistry
Research Field:Separation science
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Ng, BK (Dr Boon Ng)
UTAS Author:Shellie, RA (Associate Professor Robert Shellie)
UTAS Author:Dicinoski, GW (Associate Professor Gregory Dicinoski)
UTAS Author:Haddad, PR (Professor Paul Haddad)
ID Code:115079
Year Published:2016
Web of Science® Times Cited:9
Deposited By:Chemistry
Deposited On:2017-03-07
Last Modified:2017-11-10

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