【摘 要】
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Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc.Based on the three-dimensional structure of a molecule,a molecular structur
【机 构】
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College of Resource and Environment Science,College of Chemistry and Life Science
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Atoms in most organic molecules are often carbon,oxygen,nitrogen,sulfur,halogens,etc.Based on the three-dimensional structure of a molecule,a molecular structural characterization(MSC)method called improved molecular electronegativity-distance vector(I-MEDV)was developed.It was used to describe the structures of 37 compounds of styrax japonicus sieb flowers.Through multiple linear regression(MLR),a QSRR model was built up.The correlation coefficient(R1)of the model was 0.980.Then,4 vectors were selected to build another model through the method of stepwise multiple regression(SMR),and the correlation coefficient(R2)of the model was 0.975.Moreover,all the two models were evaluated by performing the crossvalidation with the leave-one-out(LOO)procedure and the correlation coefficients(Rcv)were 0.948and 0.968,respectively.The results show that the I-MEDV could successfuUy describe the structures of organic compounds.The stability and predictability of the models were good.
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