脂肪醇气相色谱保留值RI的QSRR的研究

A QSRR Study on the Gas Chromatographic Retention Indic es of Aliphatic Alcohols

根据分子拓扑理论 ,新建了两个结构信息拓扑指数1χy 和 χd∶1χy=∑ (δyi·δyj) -0 5,χd=D/ (2× (nc- 2 ) )。将这两个新建的结构信息拓扑指数用于脂肪醇定量结构———气相色谱保留值RI的相关性 (QSRR)研究 ,发现1χy 和 χd 与脂肪醇在 6个不同固定相上的色谱保留值RI有优良的线性关系 ,相关系数R均在 0 99以上。并用新QSRR模型预测了不在训练集的一些脂肪醇、酸在SE - 30相上的色谱保留值RI ,预测值与实验值非常吻合。研究结果表明 ,1χy 和 χd 能较好地反映化合物的结构特征 ,新QSRR模型物理意义明确 ,计算值与实验值接近的程度优于其他模型。

Based on the molecular topological theory,two new st ructure information topologic indices 1 χ y and χ d∶ 1χ y=∑( δ y i ·δ y j) -0 5 ,χ d=D/(2×(n c-2)). The structure information top ologic indices 1 χ y and χ d are used for studying the quantitativ e stru cture-retention relationship(QSRR) of some aliphatic Alcohol and Acids compounds .It is found that 1 χ y and χ d highly correlated with gas chromat ographic retention indices.The results show that all the correlation coefficients are la rger than 0.99,are developed for six columns(SE-30,OV-3,OV-7,OV-11,OV-17 and OV- 2 5).The obtained QSRR model was successful in pridicting and fitting retentio n in dices RI results of gas chromatographic for no training set part Alcohol and Aci ds are developed for columns SE-50.The prediction results of new QSRR model was in agreement with the experimental results.