COMPUTER-SIMULATION FOR CAPILLARY ZONE ELECTROPHORESIS - A QUANTITATIVE APPROACH

The simulation results for peak quantification and for describing a peak shape and transit time in capillary zone electrophoresis (CZE) are described. For peak quantification, two approaches are described and compared: a differential and an integral method. An attempt is made at describing by computer simulation the temporal dependence of a detector signal, as typical of output data in experimental runs, instead of as a space distribution, as offered by earlier computer modelling. The peak shape and transit times are evaluated as a function of the concentration of sample within a single peak and the presence of several analytes in the injected sample mixture. The phenomena of peak fronting and tailing due to conductivity differences and anomalies of migration time due to the effect of absolute sample molarities on the degree of ionization in mixtures of weak and strong electrolytes can be correctly assessed and predicted by the present computer program. Unlike previous computer modelling performed by different workers, good quantitative coincidence of simulated and experimental results for rear operating parameters used in everyday practice was demonstrated. This is the first time that an approach to ''dry chemistry'', prior to actual ''wet'' runs, has been performed under real experimental conditions in CZE, as is typically done in high-performance liquid chromatography.