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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 of calculating the pKa of multivariate mixed acids is proposed. The main principle is based on the mathematical model of titration of mixed acid system. For the first time, the non-negative Matrix Factorization (NMF) method is applied to the titration chromatogram for the overlapping peaks of mixed acids with similar pKa to clearly identify The pKa of various mixed acids showed an overall average relative error of less than 3% with satisfactory results.