Quantitative structure-mobility modeling

Jalali-Heravi, M., Shen, Y., Hassanisadi, M., and Khaledi, M. G. (2005). Prediction of electrophoretic mobilities of peptides in capillary zone electrophoresis by quantitative structure-mobility relationships using the Offord model and artificial neural networks. Electrophoresis 26,1874—1885. 

The mobilities of alkylpyridines were modeled and predicted in capillary zone electrophoresis.35 The model predicted that compounds adopt a preferred orientation, and additionally predicted mobilities of structural isomers to within 4%, a higher degree of accuracy than can be obtained from simple considerations of van der Waal s radius. Quantitative prediction of the mobilities of some pyridines, such as alkenylpyridines, was not possible. Mobilities of small solutes in capillaries filled with oligomers of ethylene glycol were related to solution viscosity and the diffusion coefficient.36... 

The first half of this chapter concentrates on the mechanisms of ion conduction. A basic model of ion transport is presented which contains the essential features necessary to describe conduction in the different classes of solid electrolyte. The model is based on the isolated hopping of the mobile ions in addition, brief mention is made of the influence of ion interactions between both the mobile ions and the immobile ions of the solid lattice (ion hopping) and between different mobile ions. The latter leads to either ion ordering or the formation of a more dynamic structure, the ion atmosphere. It is likely that in solid electrolytes, such ion interactions and cooperative ion movements are important and must be taken into account if a quantitative description of ionic conductivity is to be attempted. In this chapter, the emphasis is on presenting the basic elements of ion transport and comparing ionic conductivity in different classes of solid electrolyte which possess different gross structural features. Refinements of the basic model presented here are then described in Chapter 3. 

CE has been applied in the analysis of organic acids (27). The key parameter in these analyses is electrophoretic mobility, which depends on both molecular structure and separation conditions. Therefore, developing chemometrical models to predict the mobilities of ions will relieve analysts of a large number of costly and time-consuming experiments. Two principal methods based on the quantitative relationship between molecular structures and elec-... 

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