赵成霞;陈国华;李志良;周小华;

• 1:重庆大学化学化工学院
• 2:四川理工学院化学与制药工程学院

摘要(Abstract)：

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.

关键词(KeyWords)： CDK;有机磷农药;色谱保留值

Abstract:

Keywords:

基金项目(Foundation): 重庆大学211工程三期创新人才培养计划建设项目(No.S-09103)

作者(Author): 赵成霞;陈国华;李志良;周小华;

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DOI:

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