綜述紅外光譜技術(shù)與化學(xué)計(jì)量學(xué)相結(jié)合在中藥質(zhì)量控制中的應(yīng)用,包括利用導(dǎo)數(shù)校正(包括一階、二階求導(dǎo))、標(biāo)準(zhǔn)正態(tài)變換、多元信號校正、小波變換、數(shù)據(jù)平滑等方法處理原始紅外光譜,提高譜圖的信噪比、改良分析信號的質(zhì)量;利用正交偏最小方差判別分析、主成分分析、偏最小二乘法等校正方法處理紅外光譜數(shù)據(jù),可以迅速而準(zhǔn)確地鑒別中藥、定量分析中藥有效成分;用SIMCA方法、聚類分析方法、紅外指紋圖譜法等化學(xué)模式識別紅外光譜數(shù)據(jù)可以判斷中藥的產(chǎn)地、道地性和中成藥的質(zhì)量等;利用二維相關(guān)紅外光譜法可以鑒別中藥材的產(chǎn)地、研究中藥炮制質(zhì)量變化等。

This article outlined the application of the combination of FTIR spectroscopy and chemometrics to analyze Chinese materia medica (CMM). The pretreatment of spectra data used in the paper such as derivative (1st derivative and 2nd derivative), standard normal variate (SNV), multiplicative scatter correction (MSC), wavelet transform, and digital filter, could enhance signal-to-noise, improve the quality, and restore the distortion of spectra. Taking advantage of OPLS-DA, PCA, and PLS to deal with the data could classify and quantify CMM more precisely and promptly. Applying chemometrics methods of pattern recognition, for example, SIMCA method, cluster analysis, IR fingerprint spectra, etc, might improve the classification effect of origin, geo-herbalism, and control quality of CMM. Put two-dimensional infrared correlation spectroscopy into use on the rapid and undamaged determination of Chinese medicinal materials in order to differentiate origin as well as to study processing of Chinese medicinal materials.

十二五國家科技計(jì)劃——創(chuàng)新中藥關(guān)鍵技術(shù)國家重點(diǎn)實(shí)驗(yàn)室