不同固定相上硫醚QSRR的研究

Studies on Quantitative Structure Retention Relationships for Sulfides on Different Stationary Phases

利用量子化学方法计算了41个环硫醚化合物的各种量化参数,采用逐步回归方法,对环硫醚在四个不同固定相上气相色谱保留值进行了预测。建立了相应的较好的定量模型。

Multiple linear regression based on forward stepwise multiple regression techniques was used for predicting gas chromatographic retention index of 41 cyclic sulfides on the four stationary phases of different polarity after calculating their quantum - chemical parameters. The quantitative correlation model between the retention index cyclic sulfides and their quantum - chemical parameters were built. Contrasting to the works we have done, we considered that the factors affecting the retention of the sulfides, the disulfides and the cyclic sulfides were not same.