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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。
In order to better reveal the relationship between the GC retention index and the structure of aliphatic hydrocarbons, the gas chromatographic retention index (RI) values of 1742 samples of 412 aliphatic hydrocarbons at different stationary phases and different column temperatures were compared with their GC The relationship between RI and topological index (mQ), molecular hybridization state index (MHSI), carbon number (N), stationary phase polarity (CP) and column temperature (T) : RI = 46.6537 + 15.83520Q + 6.02101Q + 49.9215MHSI- 62.4378N + 2.2836CP + 0.6159T (R = 0.9954) This formula not only clarifies to some extent that aliphatic hydrocarbon compounds RI and its molecular structure information, the polarity of the stationary phase and the column temperature, and also provides a new method for predicting the RI of aliphatic hydrocarbons under various chromatographic conditions (different stationary phases and different temperatures). Following the leave-one-out (LOO) interaction test, the correlation coefficient RLOO = 0.9953, indicating that the model has good stability and predictive ability, which reveals the different aliphatic hydrocarbons in different Stationary phase and gas chromatography retention index under different column temperature.