摘要
提出了多元混合酸pKa的计算的新方法。主要原理基于混合酸体系滴定的数学模型,对于pKa相近的混合酸出现的重叠峰,首次把非负矩阵因子分析(Non-negative Matrix Factorization(NMF))法应用到滴定谱图解析,从而清楚识别出各种混合酸的pKa,总的平均相对误差小于3％,结果令人满意。
A new method for determination of ionization constants of mixed acids（ poly acids） by using non-negative matrix factor analysis. Analysis with pH-titration data is proposed. It is based on titration mathematic model. If piloted dZ/dpH with pH, there will be peak in plot. At the exact peak position at maximum height, pH = pKa is valid. If the peak shows pKa of mixed acid, pKa value of each acid can be distinguished from mixed acid with applying Non-negative Matrix Factorization （NMF） method to titration spectra for the first time. Average of RE is under 3%. Result of calculation pKa of mixed acids is satisfying.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第5期604-608,共5页
Computers and Applied Chemistry
基金
国家自然科学基金项目(20275026)
