title: Simulation of the effects of complex- formation equilibria in electrophoresis: II. experimental verification.
abstract: The complete mathematical model of electromigration in systems with complexation agents introduced in the Part I of this article (V. Hruška et al., Eletrophoresis, 2012, 33, this issue), which was implemented into our simulation program Simul 5, was verified experimentally. Three different chiral selector (CS) systems differing in the type of the CS, the magnitude of the complexation constants as well as in the experimental conditions were selected for verification. The experiments and simulations were performed at various concentrations of the CSs in order to discuss the influence of the concentration of the CS on the separation. The simulated and experimental electropherograms show very good agreement in the position, shape and amplitude of the analyte peaks. The new Simul 5 Complex offers a deep insight into electrophoretical separations that take place in systems containing complexing agents, for example into enantiomer separations. Using Simul 5 Complex we were able to predict and explain the significant electromigration dispersion of analyte peaks. It was clarified that the electromigration dispersion in these systems results directly from complexation. The new Simul 5 Complex was also shown to be a useful and powerful tool for the prediction of the results of enantioseparations.
authors.affiliation: Charles University in Prague, Department of Physical and Macromolecular Chemistry, Prague, Czech Republic.
authors.forename: Jana
authors.initials: J
authors.lastname: Svobodová
authors.forename: Martin
authors.initials: M
authors.lastname: Beneš
authors.forename: Vlastimil
authors.initials: V
authors.lastname: Hruška
authors.forename: Kateřina
authors.initials: K
authors.lastname: Ušelová
authors.forename: Bohuslav
authors.initials: B
authors.lastname: Gaš
mesh_terms: D003198:Computer Simulation; D019075:Electrophoresis, Capillary; D056004:Molecular Dynamics Simulation; D013237:Stereoisomerism; D047392:beta-Cyclodextrins / Q000737:chemistry
chemical_list: D047392:beta-Cyclodextrins