Ren Yueying, Liu Huanxiang, Yao Xiaojun, Liu Mancang
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
J Chromatogr A. 2007 Jun 29;1155(1):105-11. doi: 10.1016/j.chroma.2007.04.004. Epub 2007 Apr 8.
A novel approach is described for the prediction of gas chromatographic Kováts retention indices of 150 acyclic C5-C8 alkenes on two stationary phases (polydimethylsiloxane, PDMS, and squalane, SQ). The heuristic method was used to build multiple linear regression models using descriptors calculated by MODLESLAB software and CODESSA program. The resulting quantitative structure-retention relationship (QSRR) models were well-correlated, with predictive R2 values of 0.970 and 0.958 for retention indices on PDMS and SQ columns, respectively. 1Omegap, a three-dimensional (3D) topographic index, was found to play the most important role in the description of the chromatographic retention behavior of the alkenes in these two stationary phases. Moreover, this index could completely distinguish different isomers of alkene. Therefore, it can also be extended to distinguish different isomers of other compounds so that can well describe their quantitative structure-retention relationships.
描述了一种预测150种C5 - C8无环烯烃在两种固定相（聚二甲基硅氧烷，PDMS，和角鲨烷，SQ）上的气相色谱科瓦茨保留指数的新方法。采用启发式方法，使用由MODLESLAB软件和CODESSA程序计算得到的描述符构建多元线性回归模型。所得的定量结构-保留关系（QSRR）模型具有良好的相关性，在PDMS和SQ柱上保留指数的预测R2值分别为0.970和0.958。发现三维（3D）拓扑指数1Omegap在描述这两种固定相中烯烃的色谱保留行为方面起着最重要的作用。此外，该指数可以完全区分烯烃的不同异构体。因此，它也可以扩展到区分其他化合物的不同异构体，从而能够很好地描述它们的定量结构-保留关系。
