Chemometrics to chemical modeling: novel molecular distance-edge vector (λ) in alkanes and retention index of gas chromatography

Systematic studies are made on application of chemometrics to chemical modeling and/or molecular modeling as well as the regularity of retention index for gas chromatography (GC). A set of novel molecular graph theoretical parameters, called the molecular distance-edge (MDE) vector (λ), is proposed ad found to be excellently correlated to retention index of GC for alkanes. The MDE parameters were tested by the multiple linear regression (MLR) estimation and production of the retention index of GC, and the results obtained are satisfactory.

气相色谱中测定死时间的Grobler－Balizs法和Ambrus法的比较

经理论推导和实验数据验证，证明测定死时间的Ｇｒｏｂｌｅｒ－Ｂａｌｉｚｓ法和Ａｍｂｒｕｓ法是同一的。

用气相色谱法预测挥发性有机试剂的沸点

根据不同结构基团的挥发性有机试剂在不同极性气相色谱柱上的保留行为,用多元线性回归(MLR)方法,建立了挥发性有机试剂沸点与不同极性色谱柱上保留时间之间的关系模型,并根据各模型相关系数与概率值定量说明了模型中不同参数引入时的统计意义.结果表明,与单一极性色谱柱上的保留时间相比,采用不同极性色谱柱上的保留时间,可以更好地预测有机试剂的沸点,并且更具统计学意义.