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提出修正的分子极化效应指数(MPEI_m)、烷基的极化效应指数(PEI)、奇偶指数(OEI)、均衡电负性(χ_(eq))、立体效应指数(SV_(ij))等拓扑结构参数,运用多元线性回归(MLR)方法获得了饱和酯类化合物在7种不同极性色谱柱上的结构-保留相关(QSRR)模型,模型方程为:RI=aχ_(eq)×PEI+bOEI-cSV_(ij)+dχ_(eq)×MPEI_m+f,其中a、6、c、d、f为系数,相关系数均大于0.99,以留一法(Leave-one-out)进行交互检验,相关系数R_(cv)均大于0.99,表明由上述分子结构参数得出的模型方程用于预测各饱和酯类化合物的气相色谱保留指数其稳定性和准确性俱佳,且较好地揭示了饱和酯类化合物在不同极性色谱柱上气相色谱保留指数的变化规律。
The modified molecular polarization index (MPEI_m), PEI, OEI, EQ (x_ (eq)) and stereo effect index (SV_ (ij)) were proposed. (QSRR) model of saturated esters on seven different polar columns was obtained using multiple linear regression (MLR). The model equation is: RI = a × eq × PEI + bOEI-cSV_ij + dx_eq × MPEI_m + f, where a, 6, c, d, and f are coefficients and the correlation coefficients are all greater than 0.99, and leave-one- The correlation coefficient R_ (cv) is greater than 0.99, indicating that the model equations derived from the above molecular structure parameters are useful for predicting the gas chromatographic retention index of each saturated ester compound with good stability and accuracy, and better revealing the saturation Changes of Gas Chromatographic Retention Index of Esters in Different Polarity Columns.