Computer-assisted modeling, prediction, and multifactor optimization in micellar electrokinetic chromatography of ionizable compounds.
Computer-assisted modeling, prediction, and multifactor optimization in micellar electrokinetic chromatography of ionizable compounds.
复制标题
可电离化合物胶束电动色谱的计算机辅助建模、预测和多因素优化。
DOI：
10.1021/ac00082a008
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发表时间：
1994
影响因子：
7.4
通讯作者：
Khaledi,MG
中科院分区：
文献类型：
--
作者：
Quang,C;Strasters,JK;Khaledi,MG
以前，使用唯象模型来描述胶束电动色谱（MEKC）中酸性溶质的迁移行为的报道。在本文中，现象学的方法进一步扩展，包括酸性和碱性溶质，同时考虑两个重要的实验因素（pH值和胶束浓度）。此外，本文还介绍了一种模拟可离子化的（酸性和碱性）溶质在具有阴离子和阳离子胶束的MEKC中迁移行为的通用方法。唯象方法的实际意义在于，它们将提供溶质迁移与实验因素之间的定量关系，使得迁移行为可以在一些初始实验的基础上预测，并且溶质的物理化学参数也可以从模型拟合中估计。通过计算机辅助建模，几种酸性和碱性溶质在pH胶束浓度因子空间的迁移行为成功地预测的基础上，只有五个实验。此外，该唯象方法被用于预测阴离子胶束在MEKC中对一组芳香胺的分离，结果在小于15 min内成功地分离了18种芳香胺。不带电荷的溶质在毛细管区带电泳（CZE）装置中根据它们进入胶束假固定相的差异分配而被分离。1· 2 345这项技术最初用于分离不带电荷的小分子，但其应用已经取得了巨大的发展，并继续扩展到包括各种带电和不带电化合物的新领域。3-5这是通过控制胶束溶液的组成和引入不同类型的化学平衡如酸碱平衡、络合平衡和离子缔合平衡来实现的。6”13 MEKC分离可电离溶质的过程受以下差异的影响：
Previously, the use of phenomenological models to describe the migration behavior of acidic solutes in micellar electrokinetic chromatography (MEKC) was reported. In this paper, the phenomenological approach is further extended by including both acidic and basic solutes and simultaneously taking two important experimental factors (pH and micelle concentration) into consideration. In addition, a general method is described to model the migration behavior of ionizable (both acidic and basic) solutes in MEKC withanionic and cationic micelles. The practical implication of the phenomenological approaches is that they will provide quantitative relationships between solute migration and experimentalfactors such that the migration behavior can be predicted on the basis of a few initial experiments and that physicochemical parameters of solutes can also be estimated from model fitting. Through computer-assisted modeling, migration behavior of several acidic and basic solutes over a pH-micelle concentration factor space was successfully predicted on the basis of only five experiments. Furthermore, this phenomenological approach was used to predict the separation of a group of aromatic amines in MEKC with anionic micelles, which resulted in a successful separation of 18 aromatic amines in less than 15 min.In micellar electrokinetic chromatography (MEKC), uncharged solutes are separated in a capillary zone electro-phoresis (CZE) setup on the basis of their differential partitioning into the micellar pseudo stationary phase.* 1· 2 345The applications of this technique, initially intended for the separation of small uncharged molecules, have grown tremendously and continue to broaden into new areas that include a wide range of classes of charged and uncharged compounds. 3-5 This has been accomplished through ma-nipulation of the composition of the micellar solutions and by incorporation of different types of chemical equilibria such as acid-base, complexation, and ion association. 6" 13 The separa-tion of ionizable solutes by MEKC is governed by differences