title: Simulation of the effects of complex-formation equilibria in electrophoresis: III. Simultaneous effects of chiral selector concentration and background electrolyte pH.
abstract: This paper describes the results of the second-level testing of the simulation program Simul 5 Complex. We compare the published experimental results with the simulated migration behavior of the enantiomers at different pH and chiral selector concentration values and use the same optimization object function, separation selectivity, as the original papers. Simul 5 Complex proved to be a suitable tool for the prediction of the effective mobilities, separation selectivities, and migration order reversals in these pH-dependent and CD concentration dependent enantiomer separations. In addition, by performing simulations of four different separations systems (both real and model systems), Simul 5 Complex revealed the existence of unexpected and hitherto unexplained electromigration dispersion effects that were caused by the complexation process itself and could significantly impair the quality of the separations.
authors.affiliation: Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University in Prague, Prague, Czech Republic. svobod.j@seznam.cz
authors.forename: Jana
authors.initials: J
authors.lastname: Svobodová
authors.forename: Martin
authors.initials: M
authors.lastname: Beneš
authors.forename: Pavel
authors.initials: P
authors.lastname: Dubský
authors.forename: Gyula
authors.initials: G
authors.lastname: Vigh
authors.forename: Bohuslav
authors.initials: B
authors.lastname: Gaš
mesh_terms: D003198:Computer Simulation; D004151:Dipeptides / Q000737:chemistry / Q000302:isolation & purification; D004573:Electrolytes; D019075:Electrophoresis, Capillary; D006863:Hydrogen-Ion Concentration; D008956:Models, Chemical; D012984:Software; D013237:Stereoisomerism; D014326:Tropanes / Q000737:chemistry / Q000302:isolation & purification
chemical_list: D004151:Dipeptides; D004573:Electrolytes; D014326:Tropanes; C016968:alanyltyrosine; C100236:homatropine