Development of migration models for acids in capillary electrophoresis using heuristic and radial basis function neural network methods

Abstract

A quantitative structure-mobility relationship (QSMR) was developed for the absolute mobilities of a diverse set of 277 organic and inorganic acids in capillary electrophoresis based on the descriptors calculated from the structure alone. The heuristic method (HM) and the radial basis function neural networks (RBFNN) were utilized to construct the linear and nonlinear prediction models, respectively. The prediction results were in agreement with the experimental values. The HM model gave a root-mean-square (RMS) error of 3.66 electrophoretic mobility units for the training set, 4.67 for the test set, and 3.88 for the whole data set, while the RBFNN gave an RMS error of 2.49, 3.19, and 2.65, respectively. The heuristic linear model could give some insights into the factors that are likely to govern the mobilities of the compounds, however, the prediction results of the RBFNN model seem to be better than that of the HM.