红外光谱法中药成分检测研究
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摘要
中药现代化、国际化的核心问题之一是中药生产的质量控制。其中，建立中
药在线检测技术和方法是重要一环。而选择红外光谱法作为在线检测的研究方
向，具有十分明显的优势。红外光谱技术取样简单，分析速度快，抗干扰能力强，
适于在线应用；通过建立数学模型，可对多成分进行测定；设备简单，结构紧凑，
操作方便，成本较低，易于推广。
本文选取冰片为主要研究对象，在中红外和近红外两个光谱区域对中药的有
效成分含量进行检测，做定性定量的分析研究。
中红外区域的分析研究采用了衰减全反射和透射两种方法。由于增加光程有
利于样品对红外光的充分吸收，所以光谱数据分析的结果透射方法优于 ATR 方
法，并且透射方法下 1mm 光程优于 0.4mm 光程。
近红外区域分别针对粉末状和溶液状样品采用漫反射和透射的方法进行分
析研究。漫反射方法的实验结果显示该方法可以作为定性分析的方法。在采用漫
反射方法进行定量分析时，要充分考虑粉末颗粒度等因素的影响，采用归一的方
法对光谱进行处理，可以改善但不能完全消除颗粒度对光谱造成的影响。冰片溶
液的透射方法检测的回归建模分析得到的 RMSEP 值为 0.193mg/ml，而在采用波
长选择对模型进行优化后，最多可将波长数减少 78％，预测精度提高 39％。
本文的研究内容作为在线检测的基础研究为后续的研究奠定了基础，而在线
检测的真正实施可以为中药生产精确、即时地提供检测数据，并反馈于生产过程，
使过程得到科学高效的控制，保证产品质量的稳定性。
One of the most important problems to the modernization of Chinese medicine isto enhance the quality control. Due to the material qualities are irregular, Chinesemedicine is also unstable. So it is necessary to control the quality by using certainquality standards. There are many advantages to use infrared spectrometry asdirection investigated of on-line monitoring of Chinese medicine, such as efficient,rapid, anti-interperence, environmental friendly. In this paper, we started from the fundamental research of on-line detection onChinese medicine and demonstrated the use of middle infrared spectrum (MIR) andnear infrared spectrum (NIR), the tools for quantitative spectrometricmulti-component analysis, for measuring the content of borneol in Chinese medicine. The methods of Attenuate Total Reflection (ATR) and Transmission were appliedto analytical study in MIR. As the longer the optical path length, the more theabsorption of the sample to infrared light, the result of spectra data analysis showedthat the method of Transmission was better than Attenuate Total Reflection, and thepath length of 1mm surpassed 0.4 mm. Aimed at powder sample and solution sample, the methods of diffused reflectionand transmission were applied for investigation in NIR. The result showed that themethod of diffused reflection is suitable for quantitative analysis. The influence ofsample’s graininess should be taken into consideration when using diffused reflectionas a method for quantitative analysis. Normalization can eliminate the influence ofsample’s graininess to a certain extent. Multivariate regression techniques have provided tools for calibration by relatingabsorbance values to concentration levels for many chemical components at manywavelengths. Borneol solution’s results of transmission method showed that RMSEPfor borneol in ethanol solution was 0.193mg/ml，and correlation was up to 0.9998.Wavelengths selection is an important step in modeling. With the design of adedicated instrument for real-time or near-real-time measurements in mind, it isdesirable to simplify the design and minimize the cost. The predictive precisionincrease of 39 percent was obtained, and the number of wavelength is decreased to 22percent of original. Compared with conventional methods, infrared spectroscopy can be used as annvestigate method for on-line monitoring and quality controlling of effectiveprinciples in Chinese medicine. This method can improve the criterion of qualitycontrolling and accelerate the modernization course of Chinese medicine.
药在线检测技术和方法是重要一环。而选择红外光谱法作为在线检测的研究方
向，具有十分明显的优势。红外光谱技术取样简单，分析速度快，抗干扰能力强，
适于在线应用；通过建立数学模型，可对多成分进行测定；设备简单，结构紧凑，
操作方便，成本较低，易于推广。
本文选取冰片为主要研究对象，在中红外和近红外两个光谱区域对中药的有
效成分含量进行检测，做定性定量的分析研究。
中红外区域的分析研究采用了衰减全反射和透射两种方法。由于增加光程有
利于样品对红外光的充分吸收，所以光谱数据分析的结果透射方法优于 ATR 方
法，并且透射方法下 1mm 光程优于 0.4mm 光程。
近红外区域分别针对粉末状和溶液状样品采用漫反射和透射的方法进行分
析研究。漫反射方法的实验结果显示该方法可以作为定性分析的方法。在采用漫
反射方法进行定量分析时，要充分考虑粉末颗粒度等因素的影响，采用归一的方
法对光谱进行处理，可以改善但不能完全消除颗粒度对光谱造成的影响。冰片溶
液的透射方法检测的回归建模分析得到的 RMSEP 值为 0.193mg/ml，而在采用波
长选择对模型进行优化后，最多可将波长数减少 78％，预测精度提高 39％。
本文的研究内容作为在线检测的基础研究为后续的研究奠定了基础，而在线
检测的真正实施可以为中药生产精确、即时地提供检测数据，并反馈于生产过程，
使过程得到科学高效的控制，保证产品质量的稳定性。
One of the most important problems to the modernization of Chinese medicine isto enhance the quality control. Due to the material qualities are irregular, Chinesemedicine is also unstable. So it is necessary to control the quality by using certainquality standards. There are many advantages to use infrared spectrometry asdirection investigated of on-line monitoring of Chinese medicine, such as efficient,rapid, anti-interperence, environmental friendly. In this paper, we started from the fundamental research of on-line detection onChinese medicine and demonstrated the use of middle infrared spectrum (MIR) andnear infrared spectrum (NIR), the tools for quantitative spectrometricmulti-component analysis, for measuring the content of borneol in Chinese medicine. The methods of Attenuate Total Reflection (ATR) and Transmission were appliedto analytical study in MIR. As the longer the optical path length, the more theabsorption of the sample to infrared light, the result of spectra data analysis showedthat the method of Transmission was better than Attenuate Total Reflection, and thepath length of 1mm surpassed 0.4 mm. Aimed at powder sample and solution sample, the methods of diffused reflectionand transmission were applied for investigation in NIR. The result showed that themethod of diffused reflection is suitable for quantitative analysis. The influence ofsample’s graininess should be taken into consideration when using diffused reflectionas a method for quantitative analysis. Normalization can eliminate the influence ofsample’s graininess to a certain extent. Multivariate regression techniques have provided tools for calibration by relatingabsorbance values to concentration levels for many chemical components at manywavelengths. Borneol solution’s results of transmission method showed that RMSEPfor borneol in ethanol solution was 0.193mg/ml，and correlation was up to 0.9998.Wavelengths selection is an important step in modeling. With the design of adedicated instrument for real-time or near-real-time measurements in mind, it isdesirable to simplify the design and minimize the cost. The predictive precisionincrease of 39 percent was obtained, and the number of wavelength is decreased to 22percent of original. Compared with conventional methods, infrared spectroscopy can be used as an
引文
参考文献
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2002
[1] 李连达，傅建华，朱晓新，积极推进中药现代化，中国工程科学，2002，
4(7)：20~23
[2] 孔令义，杨智，对中药现代化中有效成分研究的思考，中国药科大学，1998，
29(5)：354~355
[3] 万德光，裴瑾论，中药品种鉴定在中药质量控制中的地位和作用，成都中
医药大学学报，2000，23 (3)：1~3
[4] 汪忠华，中成药质量检测方法的现状和展望，中国药业，2000，9(6)：60~61
[5] 汪帆，赵殊，中药材质量控制及其方法概述， 曲靖师范学院学报，2002，
21(3)：50~53
[6] 秦海林，赵天增，袁卫梅，核磁共振氢谱鉴别植物中药的研究，药学学报，
1999，34(1)：58
[7] 秦海林，赵天增，袁卫梅， 虎杖、何首鸟和草叶大黄、启古物大黄的 HNMR
指纹图解析，药学学报，1999，34(II)：82
[8] 肖新月，扫描电于显微镜在植物药研究中的应用，中国药学杂志，
1999．34(4)：223
[9] 朱柏华，再谈中药现代化，中药材， 2000， 23 (7)：421~423
[10] 袁久荣，袁浩，中药质量控制与方法学研究，中国药学杂志，2001，36(8)：
566~569
[11] 苏薇薇，把握中药质量研究的发展趋势，广东药学院学报，1996，12(4)：
252~255
[12] 农克良，红外光谱定量分析新应用，玉林师专学报(自然科学)，1997，18 (3)：
74~77
[13] 刘姬，赵国华，陈宗道，阚建全，近红外光谱技术在油脂检测中的应用，
粮油加工与食品机械，2003，2：37~39
[14] 孙素琴，梁曦云，六色灵芝的 FTIR 快速无损鉴别，光谱学与光谱分析，2002，
22(2)：226~228
[15] 田进国，娄红祥，三十种药材对照品红外光谱的研究，中国药科大学学报，
1996，27(1)：24~28
[16] 杜德国，梁曦云，芦丁和维生素 C 的近红外漫反射光谱技术定量分析研究，
- 52 -
天津大学硕士学位论文 参考文献
光谱学与光谱分析，2000，20(4)：474~476
[17] 余杰，吴永江，程翼宇，一种基于分析数据可视化技术的中药材质量分析
与评价新方法，中国中药杂志，2002，27(2)：97~99
[18] 郭硕鸿等，电动力学，北京：人民出版社，1979. 119~142
[19] 陆婉珍，袁洪福，徐广通等，现代近红外光谱分析技术，北京：中国石化
出版社，2000.
[20] 柯以侃，董慧茹，分析化学手册第三分册-光谱分析，北京：化学工业出版
社，1998.176~177
[21] 吴永祥，吴彤舫，张哲民，用于定量分析的红外激光衰减全反射法，化学
世界，1991.1
[22] 林沝，吴平平，周文敏等，实用付里叶变换红外光谱学 北京：中国环境科
学出版社，1991. 3~19
[23] 吴瑾光等 近代傅里叶变换红外光谱技术及应用（上卷） 北京 科学技术文
献出版社 1994. 253~255，686~687
[24] An Overview of the Spectrum GX, Perkin Elmer. 1998
[25] SpectrumTM User’s Reference, Perkin Elmer. 1998
[26] Horizontal ATR Accessory User’s Guide, Perkin Elmer. 1998
[27] 陈德昌，中药化学对照品工作手册，北京：中国医药科技出版社，1999
[28] 国家药检委员会，中华人民共和国药典，北京：化学工业出版社，2000
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