Laboratory of Bioseparation and Analytical Biochemistry, State Key Laboratory of Microbial Metabolism, School of Life Science and Biotechnology, Shanghai Jiao Tong University, Shanghai 200240, China.
Analyst. 2013 Oct 7;138(19):5734-44. doi: 10.1039/c3an00834g.
In this paper, a mathematical model was proposed for calculating physico-chemical parameters and simulating the separation process of solutes in free-flow zone electrophoresis (FFZE). Computer software was developed and implemented in a Delphi XE2 environment based on the model, which comprises zone electrophoresis, electrolyte solution, hydrodynamics and diffusion as well as conversion equations. The simulation results reveal that (i) the software is capable of simulating a dynamic process of FFZE properly; (ii) the software can simulate operation parameters (e.g., electric field, flow rate and pH value) for experimental optimization; (iii) the simulator is able to display the final electropherogram of numerous analytes in FFZE; and (iv) the electropherogram of FFZE can be automatically converted to that of capillary zone electrophoresis. In order to verify the rationality and reliability of this software, the relevant experiments were conducted and further compared with the simulations. The comparisons demonstrated the high agreement between the simulations and the experiments as well as those cited from the relevant references. In addition, effective mobility, diffusion coefficient and concentration of solutes can be conveniently gained via the software. The developed mathematical model and designed software have evident significance for the optimization of experimental conditions and basic physico-chemical parameters in FFZE.
本文提出了一个数学模型，用于计算自由流区电泳（FFZE）中溶质的物理化学参数和模拟分离过程。基于该模型，在 Delphi XE2 环境中开发并实现了计算机软件，其中包括区带电泳、电解质溶液、流体动力学和扩散以及转换方程。模拟结果表明：（i）该软件能够正确模拟 FFZE 的动态过程；（ii）该软件可以模拟实验优化的操作参数（例如电场、流速和 pH 值）；（iii）模拟器能够显示 FFZE 中众多分析物的最终电泳谱图；（iv）FFZE 的电泳谱图可以自动转换为毛细管区带电泳的电泳谱图。为了验证该软件的合理性和可靠性，进行了相关实验，并与模拟结果进行了进一步比较。比较结果表明，模拟结果与实验结果以及相关参考文献中的结果高度一致。此外，通过该软件可以方便地获得有效迁移率、扩散系数和溶质浓度。开发的数学模型和设计的软件对于优化 FFZE 中的实验条件和基本物理化学参数具有重要意义。
