Review & Monography

Discussion on the application of chemometrics in chromatographic analysis of traditional Chinese medicine

Expand
  • 1. National Institutes for Food and Drug Control, Beijing 102629, China;
    2. Heilongjiang Institute for Drug Control, Haerbin 150088, China

Received date: 2020-11-23

  Online published: 2024-06-21

Abstract

Chemometrics is an interdisciplinary subject covering many disciplines, which has great advantages in analyzing and processing the massive data generated by chromatographic analysis of traditional Chinese medicine (TCM). It can promote the progress of chromatographic analysis of TCM. Starting from the chromatographic techniques commonly used in the analysis of TCM, this paper discusses the application of chemometrics in the design of analytical experiment, the processing of chromatographic data, the extraction of effective data information and the analysis of chromatographic data, in order to provide reference for the further application of chemometrics in the analysis of TCM.

Cite this article

XIONG Jing, LI Hui-yong, LI Guang-sheng, SHI Yan, HE Lan, WEI Feng, MA Shuang-cheng . Discussion on the application of chemometrics in chromatographic analysis of traditional Chinese medicine[J]. Chinese Journal of Pharmaceutical Analysis, 2021 , 41(10) : 1681 -1689 . DOI: 10.16155/j.0254-1793.2021.10.03

References

[1] 姚新生,叶文才,栗原博.阐明中药科学内涵,推进中药现代化与创新药物研究进程[J].化学进展,2009,21(1):2
YAO XS, YE WC, LI YB. Reveal the scientific connotation of TCM for promoting its modernization and innovative drug research process[J].Prog Chem, 2009, 21(1): 2
[2] 肖小河,金城,赵中振,等.论中药质量控制与评价模式的创新与发展[J].中国中药杂志,2007,32(14):1377
XIAO XH, JIN C, ZHAO ZZ, et al. Probe into innovation and development of pattern of quality control and evaluation for Chinese medicine[J].China J Chin Mater Med, 2007, 32(14): 1377
[3] 肖小河,肖培根,王永炎,等.中药科学研究的几个关键问题[J].中国中药杂志,2009,34(2):119
XIAO XH, XIAO PG, WANG YY, et al. Some key issues about scientific research on traditional Chinese medicine[J].China J Chin Mater Med, 2009, 34(2): 119
[4] TAN XJ, LI Q, CHEN XH, et al. Simultaneous determination of 13 bioactive compounds in Herba Artemisiae Scopariae(Yin Chen) from different harvest seasons by HPLC-DAD[J].J Pharm Biomed Anal, 2008, 47(4-5): 847
[5] CHEN HJ, LI X, CHEN JW, et al. Simultaneous determination of eleven bioactive compounds in Saururus chinensis from different harvesting seasons by HPLC-DAD[J].J Pharm Biomed Anal, 2010, 51(5): 1142
[6] 康传志,吕朝耕,黄璐琦,等.基于区域分布的常见中药材生态种植模式[J].中国中药杂志,2020,45(9):1982
KANG CZ, LÜ ZG, HUANG LQ, et al. Pattern of ecological planting for Chinese materia medica based on regional distribution[J].China J Chin Mater Med, 2020, 45(9): 1982
[7] 肖培根,肖小河.21世纪与中药现代化[J].中国中药杂志,2000,25(2):67
XIAO PG, XIAO XH. The 21st century and modernization of traditional Chinese medicine[J].China J Chin Mater Med, 2000, 25(2): 67
[8] 王毅,张晗,张伯礼,等.中药药效物质多模态辨识方法学及其应用研究[J].中国中药杂志,2020,45(1):1
WANG Y, ZHANG H, ZHANG BL, et al. Methodology and applications for multimodal identification of active constituents of traditional Chinese medicine[J].China J Chin Mater Med, 2020, 45(1): 1
[9] MARTINO R, MALET-MARTINO M, GILARD V, et al. Counterfeit drugs: analytical techniques for their identification[J].Anal Bioanal Chem, 2010, 398(1): 77
[10] KRAKOWSKA B, CUSTERS D, DECONINCK E, et al. Chemometrics and the identification of counterfeit medicines—a review[J].J Pharm Biomed Anal, 2016, 127: 112
[11] LIANG YZ, XIE PS, CHAN K. Quality control of herbal medicines[J].J Chromatogr B, 2004, 812(1-2): 53
[12] XIE PS, CHEN SB, LIANG YZ, et al. Chromatographic fingerprint analysis—a rational approach for quality assessment of traditional Chinese herbal medicine[J].J Chromatogr A, 2006, 1112(1-2): 171
[13] SIMA IA, ANDRASI M, SARBU C. Chemometric assessment of chromatographic methods for herbal medicines authentication and fingerprinting[J].J Chromatogr Sci, 2018, 56(1): 49
[14] MOK DKW, CHAU F. Chemical information of Chinese medicines: a challenge to chemist[J].Chemometr Intell Lab, 2006, 82(1-2): 210
[15] LIANG Y, XIE P, CHAU F, et al. Chromatographic fingerprinting and related chemometric techniques for quality control of traditional Chinese medicines[J].J Sep Sci, 2010, 33(3): 410
[16] RAMOS LS, BEEBE KR, CAREY WP, et al. Chemometrics[J].Anal Chem, 1986, 58(5): 294R
[17] BROWN SD. The chemometrics revolution re-examined[J].J Chemometr, 2017, 31(1): e2856
[18] MASSART DL, VANDEGINSTE BGM, BUYDENS LMC, et al. Handbook of Chemometrics and Qualimetrics (Part A)[M]. Amsterdam: Elsevier Science, 1997
[19] 许禄,邵学广.化学计量学方法[M].第二版.北京:科学出版社,2004
XU L, SHAO XG. Methods of Chemometrics[M]. 2nd Ed. Beijing: Science Press, 2004
[20] NI Y, MEI M, KOKOT S. One- and two-dimensional gas chromatography-mass spectrometry and high performance liquid chromatography-diode-array detector fingerprints of complex substances: a comparison of classification performance of similar, complex Rhizoma Curcumae samples with the aid of chemometrics[J].Anal Chim Acta, 2012, 712(2): 37
[21] WANG L, WANG X, KONG L. Automatic authentication and distinction of Epimedium koreanum and Epimedium wushanense with HPLC fingerprint analysis assisted by pattern recognition techniques[J].Biochem Syst Ecol, 2012, 40(1): 138
[22] 石岩,熊婧,魏锋,等.基于机器学习及外部“探针”策略的HPLC保留时间预测的研究[J].药物分析杂志,2019,39(4):716
SHI Y, XIONG J, WEI F, et al. Prediction of HPLC retention time with the strategy based on machine learning and external “probe”[J].Chin J Pharm Anal, 2019, 39(4): 716
[23] FUCHS B, SÜß R, TEUBER K, et al. Lipid analysis by thin-layer chromatography—a review of the current state[J].J Chromatogr A, 2011, 1218(19): 2754
[24] WONG KH, RAZMOVSKI-NAUMOVSKI V, LI KM, et al. Differentiating Puerariae Lobatae Radix and Puerariae Thomsonii Radix using HPTLC coupled with multivariate classification analyses[J].J Pharm Biomed Anal, 2014, 95: 11
[25] TIAN RT, XIE PS, LIU HP. Evaluation of traditional Chinese herbal medicine: Chaihu(Bupleuri Radix) by both high-performance liquid chromatographic and high-performance thin-layer chromatographic fingerprint and chemometric analysis[J].J Chromatogr A, 2009, 1216(11): 2150
[26] CUI S, FU B, LEE FS, et al. Application of microemulsion thin layer chromatography for the fingerprinting of licorice (Glycyrrhiza spp.)[J].J Chromatogr B, 2005, 828(1-2): 33
[27] DUAN B, HUANG L, CHEN S. Chemical fingerprint analysis of Fritillaria delavayi Franch. by high-performance liquid chromatography[J].J Sep Sci, 2012, 35(4):513
[28] RANDAZZO GM, TONOLI D, HAMBYE S, et al. Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification[J].Anal Chim Acta, 2016, 916: 8
[29] GAD HA, EI-AHMADY SH, ABOU-SHOER MI, et al. Application of chemometrics in authentication of herbal medicines: a review[J].Phytochem Anal, 2013, 24(1): 1
[30] CHURCHWELL MI, TWADDLE NC, MEEKER LR, et al. Improving LC-MS sensitivity through increases in chromatographic performance: comparisons of UPLC-ES/MS/MS to HPLC-ES/MS/MS[J].J Chromatogr B, 2005, 825(2): 134
[31] TANG DQ, LI Z, JIANG XL, et al. Fingerprint analysis and multi-ingredient quantitative analysis for quality evaluation of Xiaoyanlidan tablets by ultra high performance liquid chromatography with diode array detection[J].J Sep Sci, 2014, 37(16): 2131
[32] ALPERT AJ. Hydrophilic-interaction chromatography for the separation of peptides, nucleic acids and other polar compounds[J].J Chromatogr, 1990, 499(2): 177
[33] JIANG Y, DAVID B, TU P, et al. Recent analytical approaches in quality control of traditional Chinese medicines-a review[J].Anal Chim Acta, 2010, 657(1): 9
[34] CHEN Y, BICKER W, WU JY, et al. Ganoderma species discrimination by dual-mode chromatographic fingerprinting: a study on stationary phase effects in hydrophilic interaction chromatography and reduction of sample misclassification rate by additional use of reversed-phase chromatography[J].J Chromatogr A, 2010, 1217(8): 1255
[35] ZHU H, WANG Y, LIANG H, et al. (2010). Identification of Portulaca oleracea L. from different sources using GC-MS and FT-IR spectroscopy[J].Talanta, 2010, 81(1-2): 129
[36] DECONINCK E, CANFYN M, SACRé PY, et al. A validated GC-MS method for the determination and quantification of residual solvents in counterfeit tablets and capsules[J].J Pharm Biomed Anal, 2012, 70: 64
[37] GIKA HG, THEODORIDIS GA, PLUMB RS, et al. Current practice of liquid chromatography-mass spectrometry in metabolomics and metabonomics[J].J Pharm Biomed Anal, 2014, 87: 12
[38] 姚令文,石岩,孙冬梅,等.人工牛黄薄层指纹图谱多元图像分析及化学计量学研究[J].中国中药杂志,2017,42(11):2117
YAO LW, SHI Y, SUN DM, et al. The analysis of multivariate image and chemometrics in TLC fingerprinting of artificial cow-bezoar[J].China J Chin Mater Med, 2017, 42(11): 2117
[39] HENGRIKS MMWB, CRUZ-JUAREZ L, DE BONT D, et al. Preprocessing and exploratory analysis of chromatographic profiles of plant extracts[J].Anal Chim Acta, 2005, 545(1): 53
[40] NIELSEN NPV, CARSTENSEN JM, SMEDSGAAED J. Aligning of single and multiple wavelength chromatographic profiles for chemometric data analysis using correlation optimised warping[J].J Chromatogr A, 1998, 805(1-2): 17
[41] ZHENG L, WATSON DG, JOHNSTON BF, et al. A chemometric study of chromatograms of tea extracts by correlation optimization warping in conjunction with PCA, support vector machines and random forest data modeling[J].Anal Chim Acta, 2009, 642(1-2): 257
[42] ROPKINS K, CARLSAW DC, GOODMAN PS, et al. Application of non-linear time-alignment and integration methods to environmental time series[J].Trend Anal Chem, 2009, 28(3): 373
[43] XIONG J, ZHENG TJ, SHI Y, et al. Analysis of the fingerprint profile of bioactive constituents of traditional Chinese medicinal materials derived from animal bile using the HPLC-ELSD and chemometric methods: an application of a reference scaleplate[J].J Pharm Biomed Anal, 2019, 174: 50
[44] 石岩,耿颖,郑天骄,等.猪胆粉HPLC-ELSD全轮廓谱图主要胆汁酸测定及化学计量学分析[J].药物分析杂志,2017,37(2):283
SHI Y, GENG Y, ZHENG TJ, et al. Determination of the major bile acids in pig bile powder by HPLC-ELSD and chemometric analysis of the whole chromatographic profiles[J].Chin J Pharm Anal, 2017, 37(2): 283
[45] 石岩,郑天骄,魏锋,等.牛胆粉指纹图谱模式识别及多组分测定研究[J].中国中药杂志,2016,41(13):2487
SHI Y, ZHENG TJ, WEI F, et al. Studies of pattern recognition of fingerprint profile of cattle bile powder and determination of multi-component in it[J].China J Chin Mater Med, 2016, 41(13): 2487
[46] 王龙星,肖红斌,梁鑫淼,等.一种评价中药色谱指纹谱相似性的新方法:向量夹角法[J].药学学报,2002,37(9):713
WANG LX, XIAO HB, LIANG XM, et al. Vectorial angle method for evaluating the similarity between two chromatographic fingerprints of Chinese herb[J].Acta Pharm Sin, 2002, 37(9): 713
[47] 程翼宇,陈闽军,吴永江.化学指纹图谱的相似性测度及其评价方法[J].化学学报,2002,60(11):2017
CHENG YY, CHEN MJ, WU YJ. Measures for determining the similarity of chemical fingerprint and a method of evaluating the measures[J].Acta Chim Sin, 2002, 60(11): 2017
[48] 陈闽军,程翼宇,林瑞超.中药色谱指纹图谱相似性计算方法的研究[J].中成药,2002,24(12):905
CHEN MJ, CHENG YY, LIN RC. Investigation of the methods for determining the similarity of the chromatographic fingerprints of traditional Chinese medicine[J].Chin Tradit Pat Med, 2002, 24(12): 905
[49] PEARSON K. On lines and planes of closest fit to systems of points in space[J].Philos Mag, 1901, 2(11): 559
[50] FISHER R, MACKENZIE W. Studies in crop variation. Ⅱ. The manorial response of different potato varieties[J].J Agric Sci, 1923, 13(3): 311
[51] HOTELLING H. Analysis of a complex of statistical variables into principal components[J].J Educ Psychol, 1933(24): 417
[52] 石岩,魏锋,马双成.关于主成分分析在中药和天然药物分析研究中应用的探讨[J].中国中药杂志,2018,43(14):3031
SHI Y, WEI F, MA SC. Discussion on the application of principal component analysis in the analysis of traditional Chinese medicines and natural drugs[J].China J Chin Mater Med, 2018, 43(14): 3031
[53] NI Y, LAI Y, BRANDES S, et al. Multi-wavelength HPLC fingerprints from complex substances: an exploratory chemometrics study of the Cassia seed example[J].Anal Chim Acta, 2009, 647(2): 149
[54] TISTAERT C, DEJAEGHER B, HEYDEN YV. Chromatographic separation techniques and data handling methods for herbal fingerprints: a review[J].Anal Chim Acta, 2011, 690(2): 148
[55] WONG KH, RAZMOVSKI-NAUMOVSKI V, LI KM, et al. Differentiation of Pueraria lobata and Pueraria thomsonii using partial least square discriminant analysis (PLS-DA)[J].J Pharm Biomed Anal, 2013, 84: 5
[56] ZHOU X, TANG L, WU H, et al. Chemometric analyses for the characterization of raw and processed seeds of Descurainia sophia(L.) based on HPLC fingerprints[J].J Pharm Biomed Anal, 2015, 111: 1
[57] SUN LL, WANG M, ZHANG HJ, et al. Comprehensive analysis of Polygoni Multiflori Radix of different geographical origins using ultra-high-performance liquid chromatography fingerprints and multivariate chemometric methods[J].J Food Drug Anal, 2018, 26(1): 90
[58] YU C, WANG CZ, ZHOU CJ, et al. Adulteration and cultivation region identification of American ginseng using HPLC coupled with multivariate analysis[J].J Pharm Biomed Anal, 2014, 99: 8
[59] TRYGG J, WOLD S. Orthogonal projections to latent structures(O-PLS)[J].J Chemometr, 2002, 16(3): 119
[60] BYLESJO M, RANTALAINEN M, CLOAREC O, et al. OPLS discriminant analysis: combining the strengths of PLS-DA and SIMCA classification[J].J Chemometr, 2006, 20(8-10): 341
[61] TIAN RT, XIE PS, LIU HP, et al. Evaluation of traditional Chinese herbal medicine: Chaihu(Bupleuri Radix) by both high-performance liquid chromatographic and high-performance thin-layer chromatographic fingerprint and chemometric analysis[J].J Chromatogr A, 2009, 1216(11): 2150
[62] NI Y, PENG Y, KOKOT S. Fingerprinting of complex mixtures with the use of high performance liquid chromatography, inductively coupled plasma atomic emission spectroscopy and chemometrics[J].Anal Chim Acta, 2008, 616(1): 19
[63] CHENG XL, WEI F, XIAO XY, et al. Identification of five gelatins by ultra performance liquid chromatography/time-of-flight mass spectrometry(UPLC/Q-TOF-MS) using principal component analysis[J].J Pharm Biomed Anal, 2012, 62: 191
[64] SERNEELS S, CROUX C, FILZMOSER P, et al. Partial robust M-regression[J].Chemometr Intell Lab, 2005, 79(1-2): 55
[65] CENTNER V, MASSART DL, DENOORD OE, et al. Elimination of uninformative variables for multivariate calibration[J].Anal Chem, 1996, 68(21): 3851
[66] DUMAREY M, NEDERKASSEL AMV, DECONINCK E, et al. Exploration of linear multivariate calibration techniques to predict the total antioxidant capacity of green tea from chromatographic fingerprints[J].J Chromatogr A, 2008, 1192(1): 81
[67] NEDERKASSEL AMV, DASZYKOWSKI M, MASSART DL, et al. Prediction of total green tea antioxidant capacity from chromatograms by multivariate modeling[J].J Chromatogr A, 2005, 1096(1-2): 177
[68] DASZYKOWSKI M, HEYDEN YV, WALCZAK B. Robust partial least squares model for prediction of green tea antioxidant capacity from chromatograms[J].J Chromatogr A, 2007, 1176(1-2): 12
[69] ZANG Q, WANG J, KONG W, et al. Searching for the main anti-bacteria components in artificial Calculus bovis using UPLC and microcalorimetry coupled with multi-linear regression analysis[J].J Sep Sci, 2011, 34(23): 3330
[70] TISTAERT C, DEJAEGHER B, CHATAIGNÉ G, et al. Dissimilar chromatographic systems to indicate and identify antioxidants from Mallotus species[J].Talanta, 2011, 83(4): 1198
[71] TISTAERT C, DEJAEGHER B, NGUYEN HN, et al. Potential antioxidant compounds in Mallotus species fingerprints. Part Ⅰ: indication, using linear multivariate calibration techniques[J].Anal Chim Acta, 2009, 652(1-2): 189
[72] TISTAERT C, DEJAEGHER B, CHATAIGNÉ G, et al. Potential antioxidant compounds in Mallotus species fingerprints. Part Ⅱ: fingerprint alignment, data analysis and peak identification[J].Anal Chim Acta, 2012, 721: 35
Outlines

/