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

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.