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Chemometrics and modernization of traditional Chinese medicine

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Abstract

Development of chromatographic fingerprinting and its related chemometric methods in the research of quality control of traditional Chinese medicines (TCMs) are discussed. The quality control methods for guarantying the authentication and stability of products and semi-products of TCMs are firstly assessed. The technique based on chromatographic fingerprinting is essentially a kind of high-throughput and integral tools to explore the complexity of herbal medicines. In order to further control the comprehensive quality of TCMs, confirmation and identification of their important chemical components are necessary. Some new strategies are proposed to trace the chemical changes of chromatographic fingerprints both in product processing and/or after their administration by modern chromatographic techniques and chemometrics. Combined with systems biology and bioinformatics, it seems possible for one to reveal the working mechanism of TCMs and to further control their intrinsic quality comprehensively.

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References

  1. Zhao L, Chan K. Quality of life assessment: An outcome estimation of Chinese medical treatment. Chin J Integr Med, 2003, 9(4): 299–301

    Google Scholar 

  2. Jiang W Y. Therapeutic wisdom in traditional Chinese medicine: A perspective from modern science. Trends in Pharmacol Sci, 2005, 26(11): 558–563

    Article  CAS  Google Scholar 

  3. World Health Organization (WHO), WPR/RC52/7: A Draft Regional Strategy for Traditional Medicine in Western Pacific. WHO Regional Committee, 52nd Session Brunei Darussalam, 2001, 9: 10–14

    Google Scholar 

  4. Liang Y Z, Xie P S, Chan K. Quality control of herbal medicines. J Chromatogr B, 2004, 812(1–2): 53–70

    CAS  Google Scholar 

  5. Xie P S. In: The proceedings of the international symposium of chromatogr. Guangzhou. Fingerprint of Chinese Herbal Medicine, 2001, 40–56

  6. Tyler V E. Phytomedicines: Back to the future. J Nat Prod, 1999, 62(11): 1589–1592

    Article  CAS  Google Scholar 

  7. Gong F, Liang Y Z, Cui H, Chau T, Chan B T P. Determination of volatile components in peptic powder by gas chromatography-mass spectrometry and chemometric resolution. J Chromatogr A, 2001, 909(2): 237–247

    Article  CAS  Google Scholar 

  8. Gong F, Liang Y Z, Xu Q S, Chau F T. Gas chromatography-mass spectrometry and chemometric resolution applied to the determination of essential oils in Cortex Cinnamomi. J Chromatogr A, 2001, 905(1–2): 193–205

    Article  CAS  Google Scholar 

  9. Zhao C X, Li X N, Liang Y Z, Fang H Z, Huang L F, Guo F Q. Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods. Chemom Intell Lab Syst, 2006, 82(1–2): 218–228

    Article  CAS  Google Scholar 

  10. Zeng Y X, Zhao C X, Liang Y Z, Hong Y, Fang H Z, Yi L Z, Zeng Z D. Comparative analysis of volatile components from Clematis species growing in China. Anal Chim Acta, 2007, 595(1–2): 328–339

    Article  CAS  Google Scholar 

  11. Wang Y L, Liang Y Z, Chen B M, High-performance liquid chromatography with atmospheric pressure chemical ionization and electrospray ionization mass spectrometry for analysis of Angelica sinensis. Phytochem Anal, 2007, 18(4): 265–274

    Article  CAS  Google Scholar 

  12. State Drug Administration of China, Technical Requirements of the Fingerprint in Injection of Chinese Materia Medica (Tentative Standard). Chin Tradit Pat Med, 2000, 22(10): 671–675

    Google Scholar 

  13. Ong E S. Chemical assay of glycyrrhizin in medicinal plants by pressurized liquid extraction (PLE) with capillary zone electrophoresis (CZE). J Sep Sci, 2002, 25(13): 825–831

    Article  CAS  Google Scholar 

  14. Xie P S. A feasible strategy for applying chromatography fingerprint to assess quality of Chinese herbal medicine. Tradit Chin Drug Res, Clin Pharm, 2001, 12(3): 141–169

    Google Scholar 

  15. Lu G H, Chan K, Liang Y Z, Leung K, Chan C L, Jiang Z H, Zhao Z Z. Development of high-performance liquid chromatographic fingerprints for distinguishing Chinese Angelica from related umbelliferae herbs. J Chromatogr A, 2005, 1073(1–2): 383–392

    Article  CAS  Google Scholar 

  16. Xie P S, Chen S B, Liang Y Z, Wang X H, Tian R T, Upton R. Chromatographic fingerprint analysis-a rational approach for quality assessment of traditional Chinese herbal medicine. J Chromatogr A, 2006, 1112(1–2): 171–180

    Article  CAS  Google Scholar 

  17. Ni Y N, Zhang L S, Churchill J, Kokot S, Application of high performance liquid chromatography for the profiling of complex chemical mixtures with the aid of chemometrics. Talanta, 2007, 72(3): 1533–1539

    Article  CAS  Google Scholar 

  18. Zou P, Hong Y, Koh H L. Chemical fingerprinting of Isatis indigotica root by RP-HPLC and hierarchical clustering analysis. J Pharmaceut Biomed, 2005, 38(3): 514–520

    Article  CAS  Google Scholar 

  19. Xie Y, Jiang Z H, Zhou H, Cai X, Wong Y F, Liu Z Q, Bian Z X, Xu H X, Liu L. Combinative method using HPLC quantitative and qualitative analyses for quality consistency assessment of a herbal medicinal preparation, J Pharmaceut Biomed, 2007, 43(1): 204–212

    Article  CAS  Google Scholar 

  20. van Nederkassel A M, Vijverman V, Massart D L, Heyden Y V. Development of a Ginkgo biloba fingerprint chromatogram with UV and evaporative light scattering detection and optimization of the evaporative light scattering detector operating conditions. J Chromatogr A, 2005, 1085(2): 230–239

    Article  Google Scholar 

  21. Niu F, Niu Z, Xie G, Meng F, Zhang G, Cui Z, Tu P F. Development of an HPLC fingerprint for quality control of radix semiaquilegiae. Chromatographia, 2006, 64(9–10): 593–597

    Article  CAS  Google Scholar 

  22. Yu R M, Ye B, Yan C Y, Song L Y, Zhang Z, Yang W, Zhao Y. Fingerprint analysis of fruiting bodies of cultured Cordyceps militaris by high-performance liquid chromatography-photodiode array detection. J Pharmaceut Biomed, 2007, 44(3): 818–823

    Article  CAS  Google Scholar 

  23. Chen C, Zhang H, Xiao W, Yong Z P, Bai N. High-performance liquid chromatographic fingerprint analysis for different origins of sea buckthorn berries. J Chromatogr A, 2007, 1154(1–2): 250–259

    Article  CAS  Google Scholar 

  24. Cao Y H, Wang L C, Yu X J, Ye J N. Development of the chromatographic fingerprint of herbal preparations Shuang-Huang-Lian oral liquid. J Pharmaceut Biomed Anal, 2006, 41(3): 845–856

    Article  CAS  Google Scholar 

  25. Meng J, Leung K S Y, Jiang Z H, Dong X P, Zhao Z Z. Establishment of GC-MS fingerprint of fresh Houttuynia cordata. Chem Pharm Bull, 2005, 53(11): 1484–1489

    Article  CAS  Google Scholar 

  26. Yan S K, Xin W F, Luo G A, Wang Y M, Cheng Y Y. An approach to develop two-dimensional fingerprint for the quality control of Qingkailing injection by high-performance liquid chromatography with diode array detection. J Chromatogr A, 2005, 1090(1–2): 90–97

    Article  CAS  Google Scholar 

  27. Zeng Z D, Liang Y Z, Chou T Z F T, Wang Y L. Orthogonal projection (OP) technique applied to pattern recognition of fingerprints of the herbal medicine houttuynia cordata Thunb and its final injection products. Anal Bioanal Chem, 2006, 385(2): 392–400

    Article  CAS  Google Scholar 

  28. Lau A J, Seo B H, Woo S O, Koh H L. High-performance liquid chromatographic method with quantitative comparisons of whole chromatograms of raw and steamed Panax notoginseng. J Chromatogr A, 2004, 1057(1–2): 141–149

    Article  CAS  Google Scholar 

  29. Fan X H, Cheng Y Y, Ye Z L, Lin R C, Qian Z Z. Multiple chromatographic fingerprinting and its application to the quality control of herbal medicines. Anal Chim Acta, 2006, 555(2): 217–224

    Article  CAS  Google Scholar 

  30. Li Y G, Zhang F, Wang Z T, Hu Z B. Identification and chemical profiling of monacolins in red yeast rice using high-performance liquid chromatography with photodiode array detector and mass spectrometry. J Pharmaceut Biomed, 2004, 35(5): 1101–1112

    Article  CAS  Google Scholar 

  31. Yi L Z, Yuan D L, Liang Y Z, Xie P S, Zhao Y. Quality control and discrimination of pericarpium citri reticulatae and pericarpium citri reticulatae viride based on high-performance liquid chromatographic fingerprints and multivariate statistical analysis. Anal Chim Acta, 2007, 588(2): 207–215

    Article  CAS  Google Scholar 

  32. Gong F, Liang Y Z, Xie P S, Chau F T. Information theory applied to chromatographic fingerprint of herbal medicine for quality control. J Chromatogr A, 2003, 1002(1–2): 25–40

    Article  CAS  Google Scholar 

  33. Li B Y, Liang Y Z, Xie P S. Correction of retention time shift of components for chromatographic fingerprints of herbal medicine. Chin J Anal Chem, 2004, 32(3): 313–316

    CAS  Google Scholar 

  34. Li B Y, Hu Y, Liang Y Z, Huang L F, Xu C J, Xie P S. Spectral correlative chromatography and its application to analysis of chromatographic fingerprints of herbal medicines. J Sep Sci, 2003, 27(7–8): 581–588

    Google Scholar 

  35. Hu Y, Liang Y Z, Li B Y, Li X N, Du Y P. Multicomponent spectral correlative chromatography applied to complex herbal medicines. J Agric Food Chem, 2004, 52(26): 7771–7776

    Article  CAS  Google Scholar 

  36. Gong F, Liang Y Z, Fung Y S, Chau F T. Correction of retention time shifts for chromatographic fingerprints of herbal medicines. J Chromatogr A, 2004, 1029(1–2): 173–183

    Article  CAS  Google Scholar 

  37. Li X N, Cui H, Song Y Q, Liang Y Z, Chau F T. Analysis of volatile fractions of Schisandra chinensis (Turcz.) Baill. using GC-MS and chemometric resolution. Phytochem Anal, 2003, 14(1): 23–33

    Article  CAS  Google Scholar 

  38. Zeng Z D, Liang Y Z, Wang Y L, Li X R, Liang L M, Xu Q S, Zhao C X, Li B Y, Chau F T. Alternative moving window factor analysis for comparison analysis between complex chromatographic data. J Chromatogr A, 2006, 1107(1–2): 273–285

    Article  CAS  Google Scholar 

  39. Yi L Z, Liang Y Z, Zeng Z D, Yuan D L, Wang P. AMWFA method applied to comparative analysis of two-dimensional data with overlapped peaks. Chem J Chin Univ, 2006, 27(11): 2052–2055

    CAS  Google Scholar 

  40. Yi L Z, Liang Y Z, Zeng Z D, Wang P, Yuan D L. Comparative analysis of volatile constituents in Chenpi of different original plants by GC-MS and AMWFA. Chem J Chin Univ, 2006, 27(9): 1626–1630

    CAS  Google Scholar 

  41. Yi L Z, Yuan D L, Liang Y Z. Quality control and discrimination of pericarpium citri reticulatae and pericarpium citri reticulatae viride based on high-performance liquid chromatographic fingerprints and multivariate statistical analysis. Anal Chim Acta, 2007, 588(2): 207–215

    Article  CAS  Google Scholar 

  42. Li B Y, Hu Y, Liang Y Z, Xie P S, Zhao Y. Modified secured principal component regression for detection of unexpected chromatographic features in herbal fingerprints. Analyst, 2006, 131: 538–546

    Article  CAS  Google Scholar 

  43. Li B Y, Hu Y, Liang Y Z, Xie P S, Ozaki Y. Quality evaluation of fingerprints of herbal medicine with chromatographic data. Anal Chim Acta, 2004, 514(1): 69–77

    Article  CAS  Google Scholar 

  44. van der Greef J, Stroobant P, van der Heijden R. The role of analytical science in medical systems biology. Curr Opin Chem Biol, 2004, 8(5): 559–565

    Article  Google Scholar 

  45. Gong F, Liang Y Z, Cui H, Chau F T, Chan B T P. Determination of volatile components in peptic powder by gas chromatography-mass spectrometry and chemometric resolution. J Chromatogr A, 2001, 909(2): 237–247

    Article  CAS  Google Scholar 

  46. Gong F, Liang Y Z, Xu Q S, Chau T. Gas chromatography-mass spectrometry and chemometric resolution applied to the determination of essential oils in Cortex Cinnamomi. J Chromatogr A, 2001, 905(1–2): 193–205

    Article  CAS  Google Scholar 

  47. Guo F Q, Liang Y Z, Xu C J, Huang L F. Determination of the volatile chemical constituents of Notoptergium incium by gas chromatography-mass spectrometry and iterative or non-iterative chemometrics resolution methods. J Chromatogr A, 2003, 1016(1): 99–110

    Article  CAS  Google Scholar 

  48. Guo F Q, Liang Y Z, Xu C J, Huang L F. Analyzing of the volatile chemical constituents in Artemisia capillaries herba by GC-MS and correlative chemometric resolution methods. J Chromatogr A, 2004, 35(3): 469–478

    CAS  Google Scholar 

  49. Li B Y, Hu Y, Liang Y Z, Huang L F, Xu C J, Xie P S. Spectral correlative chromatography and its application to analysis of chromatographic fingerprints of herbal medicines. J Sep Sci, 2004, 27(7–8): 581–588

    Article  Google Scholar 

  50. Tauler R, Casassas E. Spectroscopic resolution of macromolecular complexes using factor analysis: Cu(II)-polyethyleneimine system. Chemom Intell Lab Syst, 1992, 14(1–3) 305–317

    Article  CAS  Google Scholar 

  51. Tauler R. Multivariate curve resolution applied to second order data. Chemom Intell Lab Syst, 1995, 30(1): 133–146

    Article  CAS  Google Scholar 

  52. Tauler R, Barceló D, Multivariate curve resolution applied to liquid chromatography—diode array detection. Trends Anal Chem, 1993, 12(8): 319–327

    Article  CAS  Google Scholar 

  53. Tauler R, Lacorte S, Barcelo D. Application of multivariate self-modeling curve resolution to the quantitation of trace levels of organophosphorus pesticides in natural waters from interlaboratory studies. J Chromatogr A, 1996, 730(1–2): 177–183

    Article  CAS  Google Scholar 

  54. Maeder M. Evolving factor analysis for the resolution of overlapping chromatographic peaks. Anal Chem, 1987, 59(3): 527–530

    Article  CAS  Google Scholar 

  55. Maeder M, Zilian A. Evolving factor analysis, a new multivariate technique in chromatography, Chemom Intell Lab Syst, 1988, 3(3): 205–213

    Article  CAS  Google Scholar 

  56. Malinowski E R. Window factor analysis: Theoretical derivation and application to flow injection analysis data. J Chemom, 1992, 6(1): 29–40

    Article  CAS  Google Scholar 

  57. Malinowski E R. Automatic window factor analysis: A more efficient method for determining concentration profiles from evolutionary spectra. J Chemom, 1996, 10(4): 273–279

    Article  CAS  Google Scholar 

  58. Liang Y Z, Kvalheim O M, Rahmani A, Brereton R G J. Resolution of strongly overlapping two-way multicomponent data by means of heuristic evolving latent projections. J Chemom, 1993, 7(1): 15–43

    Article  CAS  Google Scholar 

  59. Manne R, Shen H L, Liang Y Z. Subwindow factor analysis. Chemom Intell Lab Syst, 1999, 45(1–2): 171–176

    Article  CAS  Google Scholar 

  60. Shen H L, Manne R, Xu Q S, Chen D Z,. Liang Y Z. Local resolution of hyphenated chromatographic data. Chemom Intell Lab Syst, 1999, 45(1–2): 323–328

    Article  CAS  Google Scholar 

  61. Cuesta Sánchez F, Rutan S C, Gil García M D, Massart D L. Resolution of multicomponent overlapped peaks by the orthogonal projection approach, evolving factor analysis and window factor analysis. Chemom Intell Lab Syst, 1997, 36(2): 153–164

    Article  Google Scholar 

  62. Stein S E. An integrated method for spectrum extraction and compound identification from gas chromatography/mass spectrometry data. J Am Soc Mass Spectrom, 1999, 10(8): 770–781

    Article  CAS  Google Scholar 

  63. Gong F, Liang Y Z, Fung Y S, Chau F T. Correction of retention time shifts for chromatographic fingerprints of herbal medicines. J Chromatogr A, 2004, 1029(1–2): 173–183

    Article  CAS  Google Scholar 

  64. Li X N, Liang Y Z, Chau F T. Smoothing methods applied to dealing with heteroscedastic noise in GC/MS. Chemom Intell Lab Syst, 2002, 63(2): 139–153

    Article  CAS  Google Scholar 

  65. Li B Y, Hu Y, Liang Y Z, Huang L F, Xu C J, Xie P S. Spectral cor relative chromatography and its application to analysis of chromatographic fingerprints of herbal medicines. J Sep Sci, 2004, 27(7–8): 581–588

    Article  Google Scholar 

  66. Brereton R G, Rahmani A, Liang Y Z, Kvalheim O M. Investigation of the allomerisation reaction of chlorophyll a: Use of diode array HPLC, mass spectrometry and chemometric factor analysis for the detection of early products. Photochem Photobiol, 1994, 59: 99–110

    Article  CAS  Google Scholar 

  67. Shen H L, Liang Y Z, Yu R Q, Li X C, Shun X X. Analysis of PAHS in Air-Borne Particulates in Hongkong City by Heuristic Evolving Latent Projections. Sci China Ser B-Chem, 1997, 27(6): 556–563

    Google Scholar 

  68. Lohnes M T, Guy R D,. Wentzell P D. Window target-testing factor analysis: theory and application to the chromatographic analysis of complex mixtures with multiwavelength fluorescence detection. Anal Chim Acta, 1999, 389(1-3): 95–113

    Article  CAS  Google Scholar 

  69. Li B Y, Hu Y, Liang Y Z. Quality evaluation of fingerprints of herbal medicine with chromatographic data. Anal Chim Acta, 2004, 514(1): 69–77

    Article  CAS  Google Scholar 

  70. Hu Y, Liang Y Z, Li B Y, Li X N, Du Y P. Multicomponent spectral correlative chromatography applied to complex herbal medicines. J Agric Food Chem, 2004, 52(26): 7771–7776

    Article  CAS  Google Scholar 

  71. Huang L F, Li B Y, Liang Y Z, Guo F Q, Wang Y L. Application of combined approach to analyze the constituents of essential oil from Dong quai. Anal Bioanal Chem, 2004, 378(2): 510–517

    Article  CAS  Google Scholar 

  72. Gong F, Liang Y Z, Fung Y S. Analysis of volatile components from Cortex cinnamomi with hyphenated chromatography and chemometric resolution. J Pharm Biomed, 2004, 34(5): 1029–1047

    Article  CAS  Google Scholar 

  73. Zeng Y X, Zhao C X, Liang Y Z, Yang H, Fang H Z, Yi L Z, Zeng Z D. Comparative analysis of volatile components from Clematis species growing in China. Anal Chim Acta, 2007, 595(1–2): 328–339

    Article  CAS  Google Scholar 

  74. Wang Y M, Yi L Z, Liang Y Z, Li H D, Yuan D L, Gao H Y, Zeng M M. Comparative analysis of essential oil components in pericarpium citri reticulatae viride and pericarpium citri reticulatae by GC-MS combined with chemometric resolution method. J Pharmaceut Biomed, 2008, 46(1): 66–74

    Article  CAS  Google Scholar 

  75. Zhao C X, Li X N, Liang Y Z, Huang L F, Fang H Z, Guo F Q. Comparative analysis of chemical components of essential oils from different samples of Rhododendron with the help of chemometrics methods. Chemom Intell Lab Syst, 2006, 82(1–2): 218–228

    Article  CAS  Google Scholar 

  76. Wang Y L, Liang Y Z, Hu Y, Li B Y, Zeng Z D, Xu S P. Comparison studies of constituents between Dangguibuxuetang and its single medicines via hyphenated chromatography and multicomponent spectral correlative chromatography. Chem J Chinese Univ, 2006, 27(2): 222–226

    Google Scholar 

  77. Wang Y L, Liang Y Z, Hu Y, Li B Y, Zeng Z D, He Y K. Study on absorption of Angelica sinensis in rabbit plasma by HPLC-DAD-MS and multicomponent spectral correlative chromatography. Chemom Intell Lab Syst, 2006, 82(1–2): 229–235

    Article  CAS  Google Scholar 

  78. Wang Y L, Liang Y Z,. Chen B M, He Y K, Li B Y, Hu Q N. LC-DAD-APCI-MS-based screening and analysis of the absorption and metabolite components in plasma from a rabbit administered an oral solution of Danggui. Anal Bioanal Chem, 2005, 383: 247–254

    Article  CAS  Google Scholar 

  79. Wang P, Liang Y Z, Zhou N, Chen B M, Yi L Z, Yan Y, Yi Z B. Screening and analysis of the multiple absorbed bioactive components and metabolites of Dangguibuxue decoction by metabolic fingerprinting technique and LC-DAD-MS. Rapid Commun Mass Spectr, 2007, 21: 99–106

    Article  Google Scholar 

  80. Yu Y, Yi Z B, Liang Y Z. Validate antibacterial mode and find main bioactive components of traditional Chinese medicine Aquilegia oxysepala. Bioorg Med Chem Lett, 2007, 17: 185–194

    Google Scholar 

  81. Yi Z B, Yu Y, Liang Y Z, Bao Z. Evaluation of the antimicrobial mode of berberine by LC/ESI-MS combined with principal component analysis. J Pharmaceut Biomed, 2007, 44: 301–304

    Article  CAS  Google Scholar 

  82. Helms B, Gerrit van Meer, Lipidome and disease. FEBS Lett, 2006, 580(23): 5429

    Article  CAS  Google Scholar 

  83. Wenk M R. The emerging field of Lipidomics. Nat Rev Drug Discov, 2005, 4(7): 594–610

    Article  CAS  Google Scholar 

  84. Yi L Z, Liang Y Z, Yuan D L, Chau F T. Plasma fatty acid metabolic profiling and biomarkers of type 2 diabetes mellitus based on GC/MS and PLS-LDA. FEBS Lett, 2006, 580(30): 6837–6845

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Research Center of Modernization of Traditional Chinese Medicine, Central South University, Changsha, 410083, China

    YiZeng Liang & LunZhao Yi

  2. College of Mathematics, Central South University, Changsha, 410083, China

    QingSong Xu

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  1. YiZeng Liang
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  2. LunZhao Yi
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Correspondence to YiZeng Liang.

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Supported by the National Natural Science Foundation China (Grant Nos. 20475066 and 10771217) and the International Cooperation Project on Traditional Chinese Medicines of Ministry of Science and Technology of China (Grant Nos. 2006DFA41090 and 2007DFA40680)

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Liang, Y., Yi, L. & Xu, Q. Chemometrics and modernization of traditional Chinese medicine. Sci. China Ser. B-Chem. 51, 718–728 (2008). https://doi.org/10.1007/s11426-008-0084-6

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