Estimation and Prediction of Chromatography Retention Indices of Alcohol Gas by Molecular Electronegativity-distance Vector
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Abstract:
The MEDV descriptor used to characterize the 55 alcohols is employed to establish the quantitative structure-retention relationship between the vector and its chromatography retention indices.By means of alternative tests of MLR and SMR,establish the Quatitative structure-retention relationship(QSRR) within the vector of molecular electronegativity distance and the gas chromatography of 55 compounds.The correlation coefficient of the ten-variable models obtained from MLR is 0.995 0,and that of the 7-variable model obtained from SMR is 0.989 6, The value of R_(CV) in LOO is (0.970 0). The results show the constructed models are provided with estimation stability and favorable predictive ability.
