【摘 要】
：
从二硫化合物分子结构特征出发,并结合色谱分离机制,将分子结构进行分区处理,通过所建构的总拓扑立体效应指数(TTSEI)、顶点度-距离指数(VDI)、奇偶指数(OEI)、极化效应指数(
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从二硫化合物分子结构特征出发,并结合色谱分离机制,将分子结构进行分区处理,通过所建构的总拓扑立体效应指数(TTSEI)、顶点度-距离指数(VDI)、奇偶指数(OEI)、极化效应指数(PEI)等拓扑结构参数,用多元线性回归(MLR)方法获得了二硫化合物在4种不同极性固定相上气相色谱保留指数(RI)与4个结构参数之间的定量结构-色谱保留相关(QSRR)的统一模型,相关系数均大于0.98,以留一法(Leave-one-out)进行交互检验,相关系数R_(cv)均大于0.97。模型方程用于预测各二硫化合物的气相色谱保留指数其稳定性和准确性俱佳。
Based on the molecular structure of disulfide compounds and the chromatographic separation mechanism, the molecular structure was partitioned and the total topological stereo effect index (TTSEI), apexity-distance index (VDI), the OEI, Polarization index (PEI) and other topological parameters, the quantitative determination of the gas chromatographic retention index (RI) and the four structural parameters of disulfide compounds on four different polar stationary phases was obtained by the method of multiple linear regression (MLR) (QSRR), the correlation coefficients are all greater than 0.98, and leave-one-out is used for the interaction test. The correlation coefficient R cv is greater than 0.97. The model equation is used to predict the gas chromatographic retention index of each disulfide with excellent stability and accuracy.
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