title: Chiral interactions in capillary zone electrophoresis: computer simulation and comparison with experiment.
abstract: Chiral interaction in capillary electrophoresis can be modeled using pK values, mobilities of analytes, and their formation constants with the chiral selector. An existing steady-state simulation program for CE (HPCESIM) was recently extended with a chiral submenu involving the chiral parameters listed above. These were experimentally determined in both our laboratories for mandelic acid and terbutaline using hydroxypropylated beta-cyclodextrin as chiral selector. A comparison was made between both sets of parameters and between experimental electropherograms and those obtained from simulation. Error analysis of the results indicate the sensitivity of the obtained results.
authors.affiliation: Department of Chemical Engineering, Eindhoven University of Technology, The Netherlands. tqtibi@chem.tue.nl
authors.forename: B A
authors.initials: BA
authors.lastname: Ingelse
authors.forename: K
authors.initials: K
authors.lastname: Sarmini
authors.forename: J C
authors.initials: JC
authors.lastname: Reijenga
authors.forename: E
authors.initials: E
authors.lastname: Kenndler
authors.forename: F M
authors.initials: FM
authors.lastname: Everaerts
mesh_terms: D003198:Computer Simulation; D019075:Electrophoresis, Capillary / Q000379:methods*; D008333:Mandelic Acids / Q000032:analysis / Q000737:chemistry; D008968:Molecular Conformation; D013726:Terbutaline / Q000032:analysis / Q000737:chemistry
chemical_list: D008333:Mandelic Acids; D013726:Terbutaline; C037938:mandelic acid