title: Dynamic high-resolution computer simulation of isotachophoretic enantiomer separation and zone stability.
abstract: 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 H3 0(+) 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.
authors.affiliation: Clinical Pharmacology Laboratory, Institute for Infectious Diseases, University of Bern, Bern, Switzerland.
authors.forename: Jitka
authors.initials: J
authors.lastname: Caslavska
authors.forename: Michael C
authors.initials: MC
authors.lastname: Breadmore
authors.forename: Wolfgang
authors.initials: W
authors.lastname: Thormann
mesh_terms: D000073738:2-Hydroxypropyl-beta-cyclodextrin; D002021:Buffers; D003198:Computer Simulation; D006863:Hydrogen-Ion Concentration; D057625:Isotachophoresis / Q000379:methods*; D008691:Methadone / Q000737:chemistry / Q000302:isolation & purification*; D013237:Stereoisomerism; D047392:beta-Cyclodextrins / Q000737:chemistry
chemical_list: D002021:Buffers; D047392:beta-Cyclodextrins; D000073738:2-Hydroxypropyl-beta-cyclodextrin; D008691:Methadone
keywords: Chiral separation; Enantiomer; ITP; Simulation