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Chiral interactions in capillary zone electrophoresis: computer simulation and comparison with experiment
B A Ingelse1, K Sarmini, J C Reijenga
1Department of Chemical Engineering, Eindhoven University of Technology, The Netherlands. tqtibi@chem.tue.nl
Electrophoresis
|June 1, 1997
Summary
Chiral capillary electrophoresis simulations were enhanced using new parameters for chiral selectors. This improved the accuracy of predicting analyte interactions, crucial for chiral separation science.
Area of Science:
- Analytical Chemistry
- Separation Science
- Chiral Separations
Background:
- Capillary electrophoresis (CE) is a powerful separation technique.
- Modeling chiral interactions in CE is essential for accurate separation analysis.
- Existing simulation programs lacked comprehensive chiral modeling capabilities.
Purpose of the Study:
- To extend an existing CE simulation program (HPCESIM) with a chiral submenu.
- To experimentally determine chiral parameters for specific analytes and selectors.
- To validate the simulation model by comparing experimental and simulated electropherograms.
Main Methods:
- Utilized pK values, analyte mobilities, and chiral selector formation constants.
- Experimentally determined these parameters for mandelic acid and terbutaline.
- Employed hydroxypropylated beta-cyclodextrin as the chiral selector.
- Performed comparative analysis between experimental and simulated data.
Main Results:
- Successfully integrated chiral parameters into the HPCESIM program.
- Obtained consistent experimental data across two laboratories.
- Simulation results closely matched experimental electropherograms.
- Error analysis highlighted the sensitivity and reliability of the model.
Conclusions:
- The extended HPCESIM program accurately models chiral interactions in CE.
- The validated model provides a reliable tool for predicting chiral separations.
- This advancement is significant for the field of chiral separation science.