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Dynamic high-resolution computer simulation of isotachophoretic enantiomer separation and zone stability


Caslavska, J and Breadmore, MC and Thormann, W, Dynamic high-resolution computer simulation of isotachophoretic enantiomer separation and zone stability, Electrophoresis, 35, (5) pp. 625-637. ISSN 0173-0835 (2014) [Refereed Article]

Copyright Statement

Copyirght 2014 Wiley-VCH

DOI: doi:10.1002/elps.201300438


The development of electrophoretic computer models and their use for simulation of electrophoretic processes has increased significantly during the last few years. Recently, GENTRANS and SIMUL5 were extended with algorithms that describe chemical equilibria between solutes and a buffer additive in a fast 1:1 interaction process, an approach that enables simulation of the electrophoretic separation of enantiomers. For acidic cationic systems with sodium and H30+ as leading and terminating components, respectively, acetic acid as counter component, charged weak bases as samples, and a neutral CD as chiral selector, the new codes were used to investigate the dynamics of isotachophoretic adjustment of enantiomers, enantiomer separation, boundaries between enantiomers and between an enantiomer and a buffer constituent of like charge, and zone stability. The impact of leader pH, selector concentration, free mobility of the weak base, mobilities of the formed complexes and complexation constants could thereby be elucidated. For selected examples with methadone enantiomers as analytes and (2-hydroxypropyl)-β-CD as selector, simulated zone patterns were found to compare well with those monitored experimentally in capillary setups with two conductivity detectors or an absorbance and a conductivity detector. Simulation represents an elegant way to provide insight into the formation of isotachophoretic boundaries and zone stability in presence of complexation equilibria in a hitherto inaccessible way.

Item Details

Item Type:Refereed Article
Keywords:electrophoresis, computer simulations, CE
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:Breadmore, MC (Professor Michael Breadmore)
ID Code:98710
Year Published:2014
Funding Support:Australian Research Council (DP0453223)
Web of Science® Times Cited:13
Deposited By:Austn Centre for Research in Separation Science
Deposited On:2015-02-26
Last Modified:2017-10-28

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