烷基硫醇类化合物在气相色谱中的QSRR研究

Study of Sulfur Alcohol Retention Behavior in Gas Chromatography by QSRR

利用分子力学和量子化学方法计算出烷基硫醇类化合物的分子结构描述参数,用多元线性回归法建立化合物在不同极性色谱柱上的QSRR模型。烷基硫醇类化合物在不同极性色谱柱上的气相色谱保留指数与其拓扑指数之间具有较好的线性关系。建立的不同极性色谱柱上的烷基硫醇类化合物的色谱保留QSRR模型预测此类化合物的色谱保留值,具有较好的稳定性和准确性。

Solute-related parameters of the sulfur alcohol compounds were calculated by molecule mechanics and quantum chemistry method. The quantitative structure retention relationships （QSRR） of sulfur alcohol on different polar stationary phases were set by multiple linear regression. The results show that there is excellent linear relationship between solute-related parameters and topological indexes. The QSRR models have good stability and accuracy for prediction of retention indexes of sulfur alcohol compounds on the different polar stationary phases.