中文摘要：

采用半经验量子化学PM3的方法计算出130个有机化合物的描述符,用启发式方法分别对化合物在全二维气相色谱的3支色谱柱上的保留值建立了相应的定量结构-保留相关模型,并对模型进行了检验。所建模型呈现较好的线性,相关系数的平方（R2）均大于0.88,标准偏差（S）均小于0.105,留一法交互检验的相关系数的平方（Rc2v）与所建模型的R2相当,说明模型具有良好的稳定性。化合物的预测结果显示所建模型有较准确的预测能力。

英文摘要：

The descriptors of organic compounds were calculated by means of semi-empirical PM3 method and the quantitative structure-retention relationship model of organic compounds on three columns of comprehensive two-dimensional gas chromatography were set by heuristic method.The good stability and predictive power of the multi-linear model were tested and the results showed the model had good linear relationships with all squared correlation coefficients more than 0.88 and each standard deviation less than 0.105.The leave-one-out cross-validated squared correlation coefficients were corresponding with the squared correlation coefficients from the model.