烯烃气相色谱保留指数的QSRR研究

通过对184个烯烃类化合物在不同固定相不同柱温下的617个样本的气相色谱保留指数值(RI)与其部分参数:拓扑指数(mQ)、偶极矩(DPL)、固定液极性值(CP)及柱温(T)建立定量-色谱保留相关(QSRR)模型.分别利用多元线性回归(MLR)、偏最小二乘回归(PLSR)、人工神经网络(ANN)建模,同时采用内部及外部双重验证的办法对所得模型稳定性能进行深入分析和检验,建模计算值、留一法(LOO)交互检验(CV)预测值和外部样本的复相关系数Rcum,QLOO和Rext分别为0.999 2,0.998 4和0.999 2(MLR);0.999 0,0.998 0和0.999 1(PLSR);0.999 4,0.998 7和0.999 2(ANN).结果表明:所建定量结构保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了烯烃类化合物在不同固定相不同柱温上气相色谱保留指数的变化规律.

QSRR study on the chromatographic retention of alkenes

The article studied the quantitative structure-retention relationship(QSRR) model of the gas chromatographic retention indices(RI) of alkenes at different column temperatures on different stationary phases with topological index(mQ),dipole moment(DPL),immobile liquid polarity values(CP),and column temperature(T).Here three models of the gas chromatographic retention were built by multiple linear regression(MLR),partial least square regression(PLS),and artificial neural network(ANN),the estimation stability and generalization ability of these models were strictly analyzed by both internal and external validations.The correlation coefficient(R) of established MLR,PLS and ANN models,Leave-One-Out(LOO) Cross-Validation(CV),predicted values versus experimental ones of external samples were 0.999 2,0.998 4,and 0.999 2(MLR);0.999 0,0.998 0 and 0.999 1(PLS);0.999 4,0.998 7,and 0.999 2(ANN),respectively.These models can elucidate sucassfully the change rule of the gas chromatographic retention indices for alkenes.The results showed that the QSRR model have good stability and predictability.