有机磷农药化学结构与色谱保留值定量关系研究（Research on the Relation between Chemical Structures of Organophosphorus Pesticide Residues and Their Chromatography Retention）

利用开放源代码软件CDK(Chemistry Development Kit)描述符和GC-MS以及GC-FPD测定值,对人参根部101种残留有机磷农药进行结构表征,分别以多元线性回归和偏最小二乘回归法建立定量结构色谱保留值关系模型.逐步线性回归模型的相关系数为R=0.942(R2=0.893),交互检验的复相关系数为R=0.912(R2cv=0.832).偏最小二乘模型的相关系数为R2=0.720,交互检验的复相关系数Q2=0.552.结果表明,原子极化率和电荷偏面积等分子属性具有表征能力强等优点,所建模型具有良好的稳定性和估计能力.

Research on the Relation between Chemical Structures of Organophosphorus Pesticide Residues and Their Chromatography Retention

The open source software CDK and GC-MS or GC-FPD chromatography have been used to characterize the chemical structure of 101 pesticides residues on the root of Ginseng. Optimal model was developed based on MLR and PLS for pesticides residues, and the following results were obtained: the correlation and cross validated coefficient by the leave-one-out procedure were R2=0.893 and R2cv=0.832, and that were R2=0.720 and Q2=0.552 by partial least square. The results showed that CDK is an excellent index with high property correlation and good structural selectivity.