【摘要】 计算了 207个甲基烷烃的 127个拓扑指数变量,把变量选择方法GAPLS方法引入到定量结构与气相色谱保留关系研究中,对 127个拓扑指数变量进行选择,得到了含 7个变量的化合物的定量结构与色谱保留指数关系(QSRR)模型,其复相关系数的平方为0 999 98,标准偏差为 2 88。交互验证的复相关系数为0 999 97,交互验证的预测标准偏差为 2.95,表明该模型具有良好的稳定性和可靠性。对获得的 7个变量进行了合理的结构解释,表明甲基烷烃色谱保留指数完全能用拓扑指数来精确表征。更多还原

【Abstract】 Quantitative structure-property relationships （QSPR） have been demonstrated to be a powerful tool in chromatography. QSPR have been used to obtain simple models to explain and predict the chromatographic behavior of various classes of compounds. The study of quantitative structure and retention index relationship （QSRR） is an important subject in chromatographic field. One hundred twenty-seven topological descriptors of 207 methylalkane structures are calculated. GAPLS method, which is a variable selection method combining with genetic algorithms （GA）, back stepwise and partial least squares （PLS）, is introduced in the variable selection of quantitative structure gas chromatographic （GC） （retention） index relationship. Seven topological descriptors are selected from 127 topological descriptors by GAPLS method to build QSRR model with high regression quality: squared correlation coefficient （R²） of （0.99998）, standard deviation （S） of 2.88. The error of the model is similar to the experimental error. The validation of the model is checked by leave-one-out cross-validation technique. The result of leave-one-out cross-validation indicates that the built model is reliable and （stable） with high prediction quality, such as squared correlation coefficient of leave-one-out (R²_cv) of （0.99997） and standard deviation of leave-one-out predictions (S_cv) of 2.95. A successful interpretation of the complex relationship between GC （retention） indexes of methylalkanes and the （chemical） structure is achieved using QSPR method. The seven variables in the model are also rationally interpreted, which indicates methylalkane retention index are precisely represented by topological descriptors.更多还原