Abstract

A model for predicting the log of the rate constants for alkaline hydrolysis of organic esters has been developed with the use of gas-phase mid-infrared library spectra and a rule-building software system based on the mathematical theory of rough sets. A diverse set of 41 esters was used as training compounds. The model is an advance in the development of a generalized system for predicting environmentally important reactivity parameters based on spectroscopic data. By comparison to a previously developed model using the same training set with multiple linear regression (MLR), the rough-sets model provided better predictive power, was more widely applicable, and required less spectral data manipulation. [For the previous MLR model, a standard error of prediction (SEP) of 0.59 was calculated for 88% of the training set data under leave-one-out cross-validation. In the present study using rough sets, an SEP of 0.52 was calculated for 95% of the data set.] More importantly, analysis of the decision rules generated by rough-sets analysis can lead to a better understanding of both the reaction process under study and important trends in the spectral data, as well as underlying relationships between the two.

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