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中文摘要：
基于Kier分子价连接性指数（~nx_t~V）和原子类型电性拓扑状态指数（ek）,应用多元线性回归及最佳变量子集方法,建立了木香花（Rosa banksiae）挥发油组分分子结构与色谱保留指数（RI）之间的定量构效关系模型,其相关系数（r）为0.988,采用Jackknife法对模型的稳健性进行检验,其相关系数在0.986~0.990之间,具有良好的稳健性和预测能力。结果表明,Kier分子价连接性指数和原子类型电性拓扑状态指数有效地表征了分子结构特征,蕴含了影响木香花挥发油组分色谱保留指数（RI）的本质因素。
英文摘要：
Based on Kier＇s molecular valence connectivity index（~nx_t~V） and atom-type electrotopological state index（ek）,a quantitative structure-retention relationship（ASRR） model between molecular structure（nxtV,ek） and chromatographic retention index（RI） of volatile components from Rosa banksiae was built by using multiple linear regression and Leaps-and-Bounds regression with the correlation coefficient（R） being 0.988. The robustness of the regression model was validated by Jackknife method,which indicated that the R was in 0.986 ~0.990,with favorable robustness and predictive ability. The results showed that Kier＇s molecular valence connectivity index and atom-type electrotopological state index effectively elucidated the molecular structure characteristics,and contained essential factors influencing the chromatographic retention index of volatile components from Rosa banksiae.
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