【摘要】 采用三维全息原子场作用矢量(3D-HoVAIF)进行结构表征,研究脂肪酸定量结构保留指数关系(QS-RR),通过逐步回归(SMR)进行变量筛选,多元线性回归(MLR)建立定量构效关系模型。结果表明,所建模型的复相关系数r为0.998,留一法交互校验(LOO-CV)复相关系数rcv为0.983。3D-HoVAIF能较好地表征脂肪酸的结构信息,且所建模型具有较好的稳定性和预测能力。更多还原

【Abstract】 Quantitative structure-retention relationship (QSRR) of fatty acids was studied. A three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structure of fatty acids. After the structural characterization, the descriptors obtained were screened by stepwise multiple regression (SMR). Then a multiple linear regression model was built. The correlation coefficient r of established model was 0.998, leave-one-out(LOO)cross-validation (CV) corre lation coefficient rcv was 0.983. It showed that the model had favorable stability and good prediction capability and the 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.更多还原