红外光谱结合化学计量学在中药分析中的应用

The applications of fourier-transform infrared spectroscopy associated with chemometrics to the analysis of Chinese traditional medicine

综述红外光谱技术与化学计量学相结合在中药分析中的应用。报导利用求导法(包括一阶、二阶求导)、数字滤波、数据平滑、矢量归一化、傅立叶变换和卷积运算,以及小波变换等方法处理红外分析信号,可以提高谱图的信噪比、改良分析信号的质量和还原被扭曲的谱图;利用主成分分析法、因子分析法、偏最小二乘法等校正方法处理红外光谱数据,可以迅速而准确地鉴别和分类中药;用SIMCA方法、聚类分析方法和阵列相关系数比对法等化学模式识别红外数据可以判断中药的产地、道地性、采收时间和配方中药的质量等;利用二维相关光谱可以鉴别中药材的真伪和中药材的品种等。

This paper sums up the application of the combination of FTIR spectroscopy with chemometrics to analyze Chinese traditional medicine. The pretreatment of spectra data used in the paper such as derivative （1st derivative ＆ 2nd derivative）, digital filter, data smoothing, vector normalization, FF-convolution, and wavelet transform, can enhance signal-to-noise, improve the quality and restore the distortion of spectra. Taking advantage of PCA, factor analysis, and PLS to deal with the data can identify and classify Chinese traditional medicine more precisely and promptly; Applying chemometrics method of pattern recognition, for example, SIMCA method, cluster analysis, and array of correlation coefficient etc, may improve the classification effect of origin, trueness, herborization time, control quality of recipe Chinese traditional medicine; Putting two-dimensional infrared correlation spectroscopy into use on the rapid and undamaged determination of Chinese traditional medicine in order to differentiate ambiguous-features congener as well as inhomogeneity.