Prediction of Molar Absorptivities of Color Reagents and Their Color Reactions with Yttrium by Artificial Neural Networks

摘要

The new topological indices A x1 A x3 suggested in our laboratories were applied to the study of structure property relationships between color reagents and their color reactions with yttrium. The topological indices of twenty asymmetrical phosphone bisazo derivatives of chromotropic acid were calculated. The work shows that QSPR can be used as a novel aid to predict the molar absorptivities of color reactions and in the long term to be helpful tool in color reagent design. Multiple regression analysis and neural network were employed simultaneously in this study. The results demonstrated the feasibility and the effectiveness of the method.