主成分分析和二阶导数用于混合物含量的傅里叶变换中红外光谱测定

Application of Principal Component Analysis and Second Derivative to Determination of Compounds in Mixture by FT-MIR

采用傅里叶变换中红外光谱法测定苯甲酸和邻苯二甲酸氢钾混合物试样,再利用二阶导数重构图谱。分别以吸收光谱和二阶导数光谱为校正集样本,采用主成分分析法对光谱数据进行优选压缩,建立了定量分析模型。结果表明:所建立的方法用于苯甲酸和邻苯二甲酸氢钾混合物的成分含量测定,所得预测值与实际值相符。

Samples of mixture of benzoic acid and potassium hydrogen phthalate were determined by Fourier transformation midinfrared spectroscopy （FT MIR）, and the IR spectra obtained were transformed into its second derivative spectra. Using the above 2 spectra as correction set samples, the spectral data were optimized and condensed by the method of principal component analysis to establish the model for quantitative analysis. The proposed method was used in the determination of mixture of benzoic acid and potassium hydrogen phthalate, giving predictive values in consistency with the substantial values.