Prediction of Molar Absorptivities of Color Reagents during Their Color Reactions with Cerium Using Multiple Regression Analysis and Neural Network.

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A quantitative structure-property study has been made on the relationship between molar absorptivities (ε) of asymmetrical phosphone bisazo derivatives of chromotropic acid and their color reactions with cerium by multiple regression analysis and neural network. The new topological indices Ax1, -Ax3 suggested in our laboratory and molecular connectivity indices of 43 compounds have been calculated. The results obtained from the two methods are compared. The neural network model is superior to the regression analysis technique and gave a prediction which was sufficiently accurate to estimate the molar absorptivities of color reagents during their color reactions with cerium.
社団法人日本分析化学会の論文