木香花挥发油组分的定量结构-保留相关性  

Quantitative Structure-Retention Relationship of Volatile Oil from Rosa banksiae

作　　者：简嫦娥 秦正龙[1] 冯长君[2] 

机构地区：[1]江苏师范大学化学化工学院,江苏徐州221116 [2]徐州工程学院化学化工学院,江苏徐州221008

出　　处：《湖北农业科学》2016年第11期2882-2884,共3页Hubei Agricultural Sciences

基　　金：国家自然科学基金项目(21075138)

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。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.

关 键 词：木香花(Rosa banksiae) 挥发油 色谱保留指数 Kier分子价连接性指数 原子类型电性拓扑状态指数 

分 类 号：TS201.2[轻工技术与工程—食品科学]