SpringerLink
Log in

Chromatographic Fingerprinting and Chemometric Techniques for Quality Control of Herb Medicines

  • Chapter
  • First Online:
Data Analytics for Traditional Chinese Medicine Research

  • 1987 Accesses

Abstract

Chromatographic fingerprinting is commonly used for the instrumental inspection of herbal medicines. This chapter has reviewed the chromatographic techniques, especially by hyphenated chromatographies, to obtain chemical fingerprints which can represent appropriately the “chemical integrities” of the herbal medicines and therefore be used for authentication and identification of the herbal products. In order to extract useful information from fingerprints for the authentication and identification purpose, several recently proposed chemometric methods can be utilized for evaluating the fingerprints of herbal medicines, including Shannon information contents, Whittaker smoothing, air-PLS baseline correction, MSPA peak alignment, Haar wavelet peak detection, multivariate resolution, similarity analysis and pattern recongnition. It has been showed that the combination of chromatographic fingerprints and the chemometric methods might be a powerful tool for quality control of herbal medicines.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution

Subscribe and save

Springer+ Basic
EUR 32.99 /Month
  • Get 10 units per month
  • Download Article/Chapter or Ebook
  • 1 Unit = 1 Article or 1 Chapter
  • Cancel anytime
Subscribe now

Buy Now

Chapter
EUR 29.95
Price includes VAT (Germany)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
EUR 85.59
Price includes VAT (Germany)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
EUR 106.99
Price includes VAT (Germany)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free ship** worldwide - see info
Hardcover Book
EUR 106.99
Price includes VAT (Germany)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free ship** worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

Similar content being viewed by others

References

  • A.J. Alpert, Hydrophilic-interaction chromatography for the separation of peptides, nucleic acids and other polar compounds. J. Chromatogr. 499, 177–196 (1990)

    Article  Google Scholar 

  • K. Athanassios, F.M. John, A.T. Paul, Synchronization of batch trajectories using dynamic time war**. AIChE J. 44, 864–875 (1998)

    Article  Google Scholar 

  • J.C. Bezdek, R. Ehrlich, FCM: the fuzzy c-means clustering algorithm. Comput. Geosci. 10, 191–203 (1984)

    Article  Google Scholar 

  • I. Borg, P.J.F. Groenen, Modern Multidimensional Scaling: Theory and Applications (Springer, New york, 2005)

    Google Scholar 

  • L. Breiman, Random forests. Mach. Learn. 45, 5–32 (2001)

    Article  MATH  Google Scholar 

  • M.M. Bushey, J.W. Jorgenson, Automated instrumentation for comprehensive two-dimensional high-performance liquid chromatography of proteins. Anal. Chem. 62, 161–167 (1990)

    Article  Google Scholar 

  • S. Chen, X.N. Li, Y.Z. Liang, Z.M. Zhang, Z.X. Liu, Q.M. Zhang et al., Raman spectroscopy fluorescence background correction and its application in clustering analysis of medicines. Spectrosc. Spect. Anal. 30, 2157–2160 (2010)

    Google Scholar 

  • L. Ciesla, M. Waksmundzka-Hajnos, Two-dimensional thin-layer chromatography in the analysis of secondary plant metabolites. J. Chromatogr. A 1216, 1035–1052 (2009)

    Article  Google Scholar 

  • R. De Maesschalck, D. Jouan-Rimbaud, D. Massart, The mahalanobis distance. Chemometr. Intell. Lab. Syst. 50, 1–18 (2000)

    Article  Google Scholar 

  • P. Drasar, J. Moravcova, Recent advances in analysis of Chinese medical plants and traditional medicines. J. Chromatogr. B-Anal. Technol. Biomed. Life Sci. 812, 3–21 (2004)

    Article  Google Scholar 

  • G. Du, H.Y. Zhao, Q.W. Zhang, G.H. Li, F.Q. Yang, Y. Wang et al., A rapid method for simultaneous determination of 14 phenolic compounds in Radix Puerariae using microwave-assisted extraction and ultra high performance liquid chromatography coupled with diode array detection and time-of-flight mass spectrometry. J. Chromatogr. A 1217, 705–714 (2010)

    Article  Google Scholar 

  • P.H.C. Eilers, A perfect smoother. Anal. Chem. 75, 3631–3636 (2003)

    Article  Google Scholar 

  • P.H.C. Eilers, Parametric time war**. Anal. Chem. 76, 404–411 (2004)

    Article  Google Scholar 

  • R.A. Fisher, The use of multiple measurements in taxonomic problems. Ann. Hum. Genet. 7, 179–188 (1936)

    Google Scholar 

  • J.H. Friedman, J.W. Tukey, A projection pursuit algorithm for exploratory data analysis. IEEE Trans. Comput. 100, 881–890 (1974)

    Article  Google Scholar 

  • N. Fuzzati, Analysis methods of ginsenosides. J. Chromatogr. B-Anal. Technol. Biomed. Life Sci. 812, 119–133 (2004)

    Article  Google Scholar 

  • F. Gong, Y.Z. Liang, P.S. **e, F.T. Chau, Information theory applied to chromatographic fingerprint of herbal medicine for quality control. J. Chromatogr. A 1002, 25–40 (2003)

    Article  Google Scholar 

  • J.A. Hartigan, M.A. Wong, Algorithm AS 136: a k-means clustering algorithm. J. Roy. Stat. Soc. Ser. C Appl. Stat. 28, 100–108 (1979)

    MATH  Google Scholar 

  • J. Heaton, L. Whiley, Y. Hong, C.M. Sebastian, N.W. Smith, C. Legido-Quigley, Evaluation of Chinese medicinal herbs fingerprinting by HPLC-DAD for the detection of toxic aristolochic acids. J. Sep. Sci. 34, 1111–1115 (2011)

    Article  Google Scholar 

  • P. Hemstrom, K. Irgum, Hydrophilic interaction chromatography. J. Sep. Sci. 29, 1784–1821 (2006)

    Article  Google Scholar 

  • Y. Hu, Y.Z. Liang, B.Y. Li, X.N. Li, Y.P. Du, Multicomponent spectral correlative chromatography applied to complex herbal medicines. J. Agric. Food Chem. 52, 7771–7776 (2004)

    Article  Google Scholar 

  • S.C. Johnson, Hierarchical clustering schemes. Psychometrika 32, 241–254 (1967)

    Article  Google Scholar 

  • M.J. Kim, H.A. Ki, W.Y. Kim, S. Pal, B.K. Kim, W.S. Kang et al., Development of radiation indicators to distinguish between irradiated and non-irradiated herbal medicines using HPLC and GC-MS. Anal. Bioanal. Chem. 398, 943–953 (2010)

    Article  Google Scholar 

  • H.L. Koh, A.J. Lau, E.C.Y. Chan, Hydrophilic interaction liquid chromatography with tandem mass spectrometry for the determination of underivatized dencichine (beta-N-oxalyl-L-alpha, beta-diaminopropionic acid) in Panax medicinal plant species. Rapid Commun. Mass Spectrom. 19, 1237–1244 (2005)

    Article  Google Scholar 

  • J.B. Kruskal, Multidimensional scaling by optimizing goodness of fit to a nonmetric hypothesis. Psychometrika 29, 1–27 (1964)

    Article  MATH  MathSciNet  Google Scholar 

  • O.M. Kvalheim, Y.Z. Liang, Heuristic evolving latent projections: resolving two-way multicomponent data. 1. Selectivity, latent-projective graph, datascope, local rank, and unique resolution. Anal. Chem. 64, 936–946 (1992)

    Article  Google Scholar 

  • B.Y. Li, Y. Hu, Y.Z. Liang, L.F. Huang, C.J. Xu, P.S. **e, Spectral correlative chromatography and its application to analysis of chromatographic fingerprints of herbal medicines. J. Sep. Sci. 27, 581–588 (2004)

    Article  Google Scholar 

  • S.L. Li, P. Li, L.H. Sheng, R.Y. Li, L.W. Qi, L.Y. Zhang, Live cell extraction and HPLC-MS analysis for predicting bioactive components of traditional Chinese medicines. J. Pharm. Biomed. Anal. 41, 576–581 (2006)

    Article  Google Scholar 

  • X.-R. Li, Y.-Z. Liang, T. Zhou, L.-X. Zhang, C.-D. Hu, Comparative analysis of volatile constituents between recipe **gfangsan and its single herbs by GC-MS combined with alternative moving window factor analysis method. J. Sep. Sci. 32, 258–266 (2009)

    Article  Google Scholar 

  • S.-L. Li, H. Shen, L.-Y. Zhu, J. Xu, X.-B. Jia, H.-M. Zhang et al., Ultra-high-performance liquid chromatography-quadrupole/time of flight mass spectrometry based chemical profiling approach to rapidly reveal chemical transformation of sulfur-fumigated medicinal herbs, a case study on white ginseng. J. Chromatogr. A 1231, 31–45 (2012)

    Article  Google Scholar 

  • Z. Li, J.J. Wang, J. Huang, Z.M. Zhang, H.M. Lu, Y.B. Zheng et al., Nonlinear alignment of chromatograms by means of moving window fast Fourier transfrom cross-correlation. J. Sep. Sci. 36, 1677–1684 (2013)

    Article  Google Scholar 

  • Y.Z. Liang, O.M. Kvalheim, H.R. Keller, D.L. Massart, P. Kiechle, F. Erni, Heuristic evolving latent projections: resolving two-way multicomponent data. 2. Detection and resolution of minor constituents. Anal. Chem. 64, 946–953 (1992)

    Article  Google Scholar 

  • Y.Z. Liang, P.S. **e, K. Chan, Quality control of herbal medicines. J. Chromatogr. B 812, 53–70 (2004)

    Article  Google Scholar 

  • Y. Liang, P. **e, F. Chau, Chromatographic fingerprinting and related chemometric techniques for quality control of traditional Chinese medicines. J. Sep. Sci. 33, 410–421 (2010)

    Article  Google Scholar 

  • H. Lu, D. Gan, Z. Zhang, Y. Liang, Sample classification of GC-ToF-MS metabolomics data without the requirement for chromatographic deconvolution. Metabolomics 7, 191–205 (2011)

    Article  Google Scholar 

  • B. Matthew, R. William, Partial least squares for discrimination. J. Chemometr. 17, 166–173 (2003)

    Article  Google Scholar 

  • N.-P.V. Nielsen, J.M. Carstensen, J. Smedsgaard, Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised war**. J. Chromatogr. A 805, 17–35 (1998)

    Article  Google Scholar 

  • A. Savitzky, M.J.E. Golay, Smoothing and differentiation of data by simplified least squares procedures. Anal. Chem. 36, 1627–1639 (1964)

    Article  Google Scholar 

  • C.E. Shannon, A mathematical theory of communication. ACM SIGMOBILE Mobile Comput. Commun. Rev. 5, 3–55 (2001)

    Article  MathSciNet  Google Scholar 

  • C. Tistaert, B. Dejaegher, Y. Vander Heyden, Chromatographic separation techniques and data handling methods for herbal fingerprints: a review. Anal. Chim. Acta 690, 148–161 (2011)

    Article  Google Scholar 

  • M.C. Tseng, M.J. Tsai, J.H. Lin, K.C. Wen, GC/MS analysis on anorectics adulterated in traditional Chinese medicines. J. Food Drug Anal. 8, 315–330 (2000)

    Google Scholar 

  • V.N. Vapnik, Statistical Learning Theory, vol. 2 (Wiley, New York, 1998)

    MATH  Google Scholar 

  • K.A. Veselkov, J.C. Lindon, T.M.D. Ebbels, D. Crockford, V.V. Volynkin, E. Holmes et al., Recursive segment-wise peak alignment of biological H-1 NMR spectra for improved metabolic biomarker recovery. Anal. Chem. 81, 56–66 (2009)

    Article  Google Scholar 

  • S. Wold, Pattern recognition by means of disjoint principal components models. Pattern Recognit. 8, 127–139 (1976)

    Article  MATH  Google Scholar 

  • Wold S, SjÖStrÖM M (1977) SIMCA: a method for analyzing chemical data in terms of similarity and analogy. In Chemometrics: Theory and Application, vol. 52 (American Chemical Society), pp. 243–82, 1155 Sixteenth Street, NW, Washington, DC 20036 USA

    Google Scholar 

  • S. Wold, K. Esbensen, P. Geladi, Principal component analysis. Chemometr. Intell. Lab. Syst. 2, 37–52 (1987)

    Article  Google Scholar 

  • J.W.H. Wong, C. Durante, H.M. Cartwright, Application of Fast Fourier Transform cross-correlation for the alignment of large chromatographic and spectral datasets. Anal. Chem. 77, 5655–5661 (2005)

    Article  Google Scholar 

  • P.S. **e, S.B. Chen, Y.Z. Liang, X.H. Wang, R.T. Tian, R. Upton, Chromatographic fingerprint analysis – a rational approach for quality assessment of traditional Chinese herbal medicine. J. Chromatogr. A 1112, 171–180 (2006)

    Article  Google Scholar 

  • Y. **e, Z.-H. Jiang, H. Zhou, X. Cai, Y.-F. Wong, Z.-Q. Liu et al., Combinative method using HPLC quantitative and qualitative analyses for quality consistency assessment of a herbal medicinal preparation. J. Pharm. Biomed. Anal. 43, 204–212 (2007)

    Article  Google Scholar 

  • S.-Y. Xue, Z.-Y. Li, H.-J. Zhi, H.-F. Sun, L.-Z. Zhang, X.-Q. Guo et al., Metabolic fingerprinting investigation of Tussilago farfara L. by GC-MS and multivariate data analysis. Biochem. Syst. Ecol. 41, 6–12 (2012)

    Article  Google Scholar 

  • Z.-D. Zeng, Y.-Z. Liang, Y.-L. Wang, X.-R. Li, L.-M. Liang, Q.-S. Xu et al., Alternative moving window factor analysis for comparison analysis between complex chromatographic data. J. Chromatogr. A 1107, 273–285 (2006)

    Article  Google Scholar 

  • Z.-M. Zhang, Y.-Z. Liang, Comments on the baseline removal method based on quantile regression and comparison of several methods. Chromatographia 75, 313–314 (2012)

    Article  Google Scholar 

  • Z.M. Zhang, S. Chen, Y.Z. Liang, Baseline correction using adaptive iteratively reweighted penalized least squares. Analyst 135, 1138–1146 (2010a)

    Article  Google Scholar 

  • Z.M. Zhang, S. Chen, Y.Z. Liang, Z.X. Liu, Q.M. Zhang, L.X. Ding et al., An intelligent background-correction algorithm for highly fluorescent samples in Raman spectroscopy. J. Raman Spectrosc. 41, 659–669 (2010b)

    Article  Google Scholar 

  • Z.-M. Zhang, S. Chen, Y.-Z. Liang, Peak alignment using wavelet pattern matching and differential evolution. Talanta 83, 1108–1117 (2011)

    Article  Google Scholar 

  • Z.-M. Zhang, Y.-Z. Liang, H.-M. Lu, B.-B. Tan, X.-N. Xu, M. Ferro, Multiscale peak alignment for chromatographic datasets. J. Chromatogr. A 1223, 93–106 (2012)

    Article  Google Scholar 

  • C. Zhao, Y. Zeng, M. Wan, R. Li, Y. Liang, C. Li et al., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods. J. Sep. Sci. 32, 660–670 (2009)

    Article  Google Scholar 

  • Y.B. Zheng, Z.M. Zhang, Y.Z. Liang, D.J. Zhan, J.H. Huang, Y.H. Yun et al., Application of fast Fourier transform cross-correlation and mass spectrometry data for accurate alignment of chromatograms. J. Chromatogr. A 1286, 175–182 (2013)

    Article  Google Scholar 

  • H. Zhu, Y. Wang, H. Liang, Q. Chen, P. Zhao, J. Tao, Identification of Portulaca oleracea L. from different sources using GC MS and FT-IR spectroscopy. Talanta 81, 129–135 (2010)

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Research Center of Modernization of Chinese Medicines, Central South University, Changsha, 410083, China

    Zhimin Zhang & Yizeng Liang

  2. Zhuhai Chromap Institute of Herbal Medicine Research, Zhuhai, People’s Republic of China

    Peishan **e

  3. Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong

    Footim Chau

  4. Faculty of Pharmacy, University of Sydney, Science Road, Sydney, NSW, 2006, Australia

    Kelvin Chan

  5. National Institute of Complementary Medicine, University of Western Sydney, Richmond, NSW, 2560, Australia

    Kelvin Chan

Authors
  1. Zhimin Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yizeng Liang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Peishan **e
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Footim Chau
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Kelvin Chan
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Yizeng Liang .

Editor information

Editors and Affiliations

  1. University of Sydney, Sydney, New South Wales, Australia

    Josiah Poon

  2. University of Sydney, Sydney, New South Wales, Australia

    Simon K. Poon

Rights and permissions

Reprints and permissions

Copyright information

© 2014 Springer International Publishing Switzerland

About this chapter

Cite this chapter

Zhang, Z., Liang, Y., **e, P., Chau, F., Chan, K. (2014). Chromatographic Fingerprinting and Chemometric Techniques for Quality Control of Herb Medicines. In: Poon, J., K. Poon, S. (eds) Data Analytics for Traditional Chinese Medicine Research. Springer, Cham. https://doi.org/10.1007/978-3-319-03801-8_8

Download citation

  • DOI: https://doi.org/10.1007/978-3-319-03801-8_8

  • Published:

  • Publisher Name: Springer, Cham

  • Print ISBN: 978-3-319-03800-1

  • Online ISBN: 978-3-319-03801-8

  • eBook Packages: Computer ScienceComputer Science (R0)

Publish with us

Policies and ethics

Search

Navigation