摘要
以构效关系（QSAR）基本原理为基础,根据分光光度法中显色剂分子的结构特征,选择并利用连接性指数、Broto-Moreau自相关指数和边连接矩阵特征值等分子结构参数,通过线性回归方法获得了锌的最大吸收波长与显色剂分子结构参数间良好的线性相关模型。相关系数在0.60-0.82之间,标准偏差为0.22-0.29。
Based on the tenets of QSAR and by the structural characteristics of chromogenic reagent in the determination of zinc, molecular structure parameters such as connectivity indices, Broto - Moreau autocorrelation indices and eigenvalue 02 from edge adj. matrix were chosen and applied to establish the QSPR model. Through linear regression method, good models were got between molar absorption coefficient and maximum absorption wavelength and the molecular structure parameters of chromogenic reagent. The correlation coefficients were 0.60 - 0.82 and the standard deviations were 0.22 - 0.29.
出处
《化学分析计量》
CAS
2009年第3期20-22,共3页
Chemical Analysis And Meterage
基金
广西教育厅科研项目
桂教科研〔2004〕47号
关键词
构效关系
线性回归
结构参数
QSAR
linear regression
structural parameter
