脂肪烃类化合物气相色谱保留指数的预测

为了能更好地揭示脂肪烃的气相色谱保留指数与结构的关系,通过对412个脂肪烃类化合物在不同固定相、不同柱温下的1742个样本集的气相色谱保留指数值(RI)与其部分参数相关性的研究,发现RI与拓扑指数(mQ)、分子杂化状态指数(MHSI)、碳原子数(N)、固定液极性(CP)及柱温(T)的关系可表示为:RI=46．6537 15．83520Q 6．02101Q 49．9215MHSI- 62．4378N 2．2836CP 0．6159T(R=0．9954)此式不仅在一定程度上阐明了脂肪烃类化合物RI与其分子结构信息、固定液极性及柱温之间的关系,同时也提供了一种预测脂肪烃类化合物在各种色谱分离条件(不同固定相、不同温度)下RI的新方法。继以留一法(leave-one-out,LOO)进行交互检验,相关系数RLOO=0．9953,说明所建模型具有良好的稳定性和预测能力,较好地揭示了脂肪烃类化合物在不同固定相、不同柱温下气相色谱保留指数的变化规律。

Prediction of the chromatographic retention of aliphatic hydrocarbon compounds

To express the relation between the gas chromatographic retention indices (RI) of aliphatic hydrocarbon compounds and their structures deeply, the relation between topological index (mQ) ,molecular hybrid state index (MHSI) ,carbon atom numbers(N) , immobile liquid polarity values( CP) .column temperature( T) and RI of aliphatic hydrocarbon compounds at different temperatures on different stationary phases was studied,with the result that mQ,MHSI,N,CP and T had high correlativity with RI. The equation can be expressed as follows; RI =46. 6537 15. 83520Q 6. 02101 Q 49. 9215/7-62. 4378N 2. 2836CP 0. 6159T(R = 0. 9954) The performance of the model was tested through cross-validation by the leave-one-out procedure (LOO) and satisfactory results were obtained ( RLOO = 0. 9953 ) . It has been demonstrated that the quantitative structure retention relationship ( QSRR) model is very stable and highly predictable,which can fairly elucidate the change rule of the gas chromatographic retention indices for aliphatic hydrocarbon compounds.