1 Training software for chiral separations in CE Jetse Reijenga, Benno A. Ingelse and Frans M. Everaerts Laboratory of Instrumental Analysis, Eindhoven University of Technology, The Netherlands

2 aim of the software v instrument simulation in practical courses on CE v demonstration, visualization purposes v determine parameter sensitivity v method development HPCESIM: Reijenga and Kenndler (1994)

3 chiral equilibria for anions Rawjee, Staerk and Vigh (1993)

4 chiral program parameters

5 chiral CZE of cationic drugs

6 migration sequence of homatropine at 5, 25, 50 mM Rawjee, Williams and Vigh (1993)

7 m-fenfluramine Ponderal (racemate) Isomeride (d-isomer) * Servier International (Paris)

8 experimental conditions v P/ACE 2200 (Beckman) v 400/470 mm, 50 µm capillary v 30 kV, temperature 25°C v injection 100 Pa, 5 s, detection 210 nm v BGE-1: Na/Borate, pH 9.5 (I=10mM) v BGE-2: EACA/acetate, pH 5, TRIME-ß v BGE-3: ß-Ala/Acetate, pH 4.2

9 determination of µ 0, K b, K 2

10 µ 0, K b and K 2 of m-fenfluramine pH=5

11 determination of K 1 Rawjee, Williams and Vigh (1993)

12 K 1 of m-fenfluramine, pH 9.5

13 chiral parameters of m-fenfluramine

14 simulation vs experiment purity check of isomeride purity 98%, confirms Porra, Quaglia, Fanali (1995)

15 Conclusions v model parameters provide theoretical insight into separation mechanism v chiral parameters seem adequate to model most commenly encountered interactions v steady-state simulations are a cheap, fast, safe and flexible addition to real practical course experiments v resulting electropherograms are sufficiently realistic