地下水中挥发性有机物结构与色谱保留关系研究

Study on Quantitative Structure-retention Relationships of Volatile Organic Compounds from Groundwater

本文采用分子电性距离矢量(Molecular Electronegativity-distancevector,MEDV)对地下水中26个挥发性化合物进行了结构表征,并与其色谱保留时间建立定量结构-保留关系(QSRR)模型。得到的MLR模型复相关系数(R2)为0.901,留一法(LOO)交互校验(CV)预测值的复相关系数(R2CV)为0.806;PLSR模型复相关系数(R2)为0.882,留一法(LOO)交互校验(CV)预测值的复相关系数(R2CV)为0.750。结果表明分子电性距离矢量(MEDV)能较好地表征该体系化合物结构,所建模型具有良好的稳定性与预测能力。

Molecular electronegativity-distance vector was used to describe the structures of 26 volatile compounds in groundwater.Quantitative structure-retention relationship（QSRR） studies of the retention time of the 26 components were performed.Through multiple linear regressions（MLR）,a model with correlation coefficient（R2） of 0.901 was obtained.Then the model was evaluated by performing the cross validation with the leave-one-out（LOO） procedure and the correlation coefficient（R2CV） was 0.806.Through partial least square regression（PLSR）,another model with correlation coefficients（R2 and R2CV） of 0.882 and 0.750 were obtained,respectively.The results indicated that MEDV with a strong ability in molecular structural representation and the models had good stability and satisfied predictive ability.