Analytical and Bioanalytical Chemistry

, Volume 406, Issue 18, pp 4513–4525 | Cite as

Infrared microspectroscopic identification of marker ingredients in the finished herbal products based on the inherent heterogeneity of natural medicines

Research Paper
First Online:
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Revised:
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Abstract

Finished herbal products (FHPs) are preparations made from one or more herbs. The first stage in assuring the quality, safety, and efficacy of FHPs is to identify the herbs in the products. A new simple and quick method is developed in this research to detect the marker ingredients in FHPs. The inherent chemical heterogeneity of herbs and FHPs makes it possible to resolve different ingredients, without any additional separation or labeling, by infrared microspectroscopic imaging. Therefore, multiple marker ingredients in FHPs can be recognized directly and simultaneously by the infrared microspectroscopic identification method. As an example, all six kinds of herbs in Liuwei Dihuang Wan are identified through the following steps: (1) Each herb is characterized by infrared spectroscopic imaging, then the spectra of the main ingredients are calculated by the combination of principal component analysis, independent component analysis, and alternating least squares. (2) One marker ingredient is chosen for each herb. Ten typical pixels, the spectra of which best match the calculated spectrum of the marker ingredient, are selected by partial least squares target. The average spectrum of the typical pixels is taken as the marker spectrum. (3) Correlation coefficients between the typical pixel spectra and the marker spectrum are calculated. The acceptance correlation threshold is determined through the beta distribution function and then validated by positive and negative samples. (4) Using the above marker spectra and correlation criteria, herbs in the model mixture and the commercial product are identified. Good recognition results reveal the potential of the infrared microspectroscopic identification method in the quality control of herbs and FHPs.

Figure

Marker ingredients in finished herbal products can be identified by infrared microspectroscopic images and correlation thresholds

Keywords

Infrared spectroscopic imaging Independent component analysis Partial least squares target Correlation coefficients Finished herbal product Traditional Chinese medicine 

Abbreviations

ALS

Alternating least squares

ATR

Attenuated total reflection

FHP

Finished herbal product

FT

Fourier transform

ICA

Independent component analysis

IR

Infrared

IRE

Internal reflection element

LDW

Liuwei Dihuang Wan

NIR

Near-infrared

PC

Principal component

PCA

Principal component analysis

PLS

Partial least squares

TLC

Thin-layer chromatography

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Notes

Acknowledgments

We thank National Natural Science Foundation of China (No. 31370556) for the financial support.

Supplementary material

216_2014_7852_MOESM1_ESM.pdf (2.1 mb)
ESM 1 (PDF 2175 kb)

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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  1. 1.Department of Chemistry, Key Laboratory of Bioorganic Phosphorus Chemistry & Chemical Biology (Ministry of Education)Tsinghua UniversityBeijingChina

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