启发式方法研究有机化合物在全二维气相色谱中的定量结构-保留关系  

Quantitative structure-retention relationship model of organic compounds on comprehensive two-dimensional gas chromatography by heuristic method

作　　者：纪永升[1,2] 夏彬彬[1] 栾锋[1] 张晓昀[1] 张海霞[1] 

机构地区：[1]兰州大学化学化工学院,甘肃兰州730000 [2]河南中医学院药学院,河南郑州450000

出　　处：《色谱》2010年第9期826-832,共7页Chinese Journal of Chromatography

基　　金：国家自然科学基金项目(No.20775029)

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。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.

关 键 词：全二维气相色谱 启发式方法 定量结构-保留相关 有机化合物 

分 类 号：O658[理学—分析化学]