Computer-assisted simulation and optimisation of retention in ion chromatography

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• 作者：Boon K. Ng^a ; ^b ; ^{bkng@ntu.edu.sg" class="auth_mail" title="E-mail the corresponding author} ; ^{bkng84@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Timothy T.Y. Tan^b ; Robert A. Shellie^a ; Greg W. Dicinoski^a ; Paul R. Haddad^a
• 关键词：Ion chromatography ; Simulation ; Retention time ; Peak width ; Optimisation ; Hard model ; Soft model ; In silico ; Method development ; Modelling
• 刊名：TrAC Trends in Analytical Chemistry
• 出版年：2016
• 出版时间：June 2016
• 年：2016
• 卷：80
• 期：Complete
• 页码：625-635
• 全文大小：965 K

文摘

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.