Quantitative structure-property relationship study for estimation of quantitative calibration factors of some organic compounds in gas chromatography.

Quantitative structure-property relationship (QSPR) models have been used to predict and explain gas chromatographic data of quantitative calibration factors (f(M)). This method allows for the prediction of quantitative calibration factors in a variety of organic compounds based on their structures alone. Stepwise multiple linear regression (MLR) and non-linear radial basis function neural network (RBFNN) were performed to build the models. The statistical characteristics provided by multiple linear model (R2=0.927, RMS=0.073; AARD=6.34% for test set) indicated satisfactory stability and predictive ability, while the predictive ability of RBFNN model is somewhat superior (R2=0.959; RMS=0.0648; AARD=4.85% for test set). This QSPR approach can contribute to a better understanding of structural factors of the compounds responsible for quantitative analysis by gas chromatography, and can be useful in predicting the quantitative calibration factors of other compounds.