Sabljić A
J Chromatogr. 1985 Jan 25;319(1):1-8.
A comparative study was undertaken to test the ability of several different topological indices to predict the retention indices of chlorinated benzenes on polar and non-polar stationary phases using both correlation coefficients and correctly predicted elution sequences as criteria of fit. The test was performed on three topological indices: connectivity indices, Wiener numbers, and Balaban indices. The regression analyses showed that the molecular connectivity model predicted the retention indices of chlorinated benzenes more successfully than either Wiener numbers or Balaban indices. The results also demonstrated that the major structural property controlling chromatographic behavior was the size of the chlorinated benzene. In addition, the use of the new non-empirical heteroatom parameterization scheme in the calculation of Wiener numbers and Balaban indices was successfully tested for the first time.
进行了一项比较研究，以测试几种不同拓扑指数使用相关系数和正确预测的洗脱顺序作为拟合标准来预测氯化苯在极性和非极性固定相上保留指数的能力。该测试针对三种拓扑指数进行：连接性指数、维纳数和巴拉班指数。回归分析表明，分子连接性模型比维纳数或巴拉班指数更成功地预测了氯化苯的保留指数。结果还表明，控制色谱行为的主要结构性质是氯化苯的大小。此外，首次成功测试了在维纳数和巴拉班指数计算中使用新的非经验杂原子参数化方案。
