不同极性固定相上醇色谱保留指数的预测

Prediction of the Chromatographic Retention of Alcohols on Stationary Phases of Different Polarity

采用拓扑指数(mQ)、定位基参数(SOX)及固定液极性值(CP)与脂肪醇在6种固定相上的气相色谱保留指数值(RI)进行了相关分析,发现RI与上述参数间存在良好的相关性,其关系可表示为:RI=158·384+57·7220Q-12·0491Q+5·720SOX+5·756CP R=0·9913继以留一法(Leave-one-out,LOO)进行交互检验,相关系数RCV=0·9909。说明所建定量结构-保留关系(QSRR)模型具有良好的稳定性和预测能力,较好地揭示了脂肪醇类物质在不同固定相上气相色谱保留指数的变化规律。

Through the study on the relation between topological index （^mQ） , orientating group parameter （Sox） , immobile liquid polarity values（CP） and the gas chromatographic retention indices （RI） of aliphatic alcohols on six different stationary phases, it was found that ,^mQ, Sox and CP had high correlativity with RI, the equation can be expressed as follows ： RI=158.384＋57.722^0Q-12.049^1Q＋5.720Sox＋5.756CR R=0.9913 The performance of the model was tested through eross-validation by the leave-one-out procedure （LOO） and satisfactory results were obtained （Rcv equals to 0.9909）. This model can better elucidate the change rule of the gas chromatographic retention indices for aliphatic alcohols , It has been demonstrated that the quantitative structure retention relationship （QSRR） models have good stability and predictability.