杜利特尔多元校正新方法及其对苯同系物混合光谱的解析研究

杜利特尔法是一种高精度低计算量的数值分析方法.文章首次将杜利特尔法引入化学计量学领域提出了杜利特尔多元校正法,并用于吸收光谱重叠比较严重的环境污染物苯、甲苯、二甲苯的混合体系的谱图解析中,测定误差在(-6.35%～8.70%),明显好于K-矩阵计算结果(-14.76%～13.40%).结果表明杜利特尔多元校正法在分析化学上的应用表现出良好的性能.

Study on the Analysis of Mixed Spectra of Benzene Homologs with Dolittle Multivariate Correction Method

Dolittle algorithm is a numerical analysis method with high accuracy and low cost. In the present paper, the Dolittle algorithm is introduced into chemometrics. Dolittle multivariate correction method was put forward for the first time and was applied to solve the problem of overlapped spectra of multi-components. In addition, Dolittle multivariate correction method was used to resolve the problem of spectrum of mixed system of benzene homologs. The result shows that the Dolittle multivariate correction method is superior to the K-matrix method. The relative standard deviation of the Dolittle multivariate correction method is from -6.35% to 8. 70%, while the relative standard deviation of K-matrix is from - 14, 76% to 13.40%. It was demonstrated that Doolittle algorithm is effective in analytical chemistry.