title: A comprehensive strategy using chromatographic profiles combined with chemometric methods: Application to quality control of Polygonum cuspidatum Sieb. et Zucc.
abstract: For the strict quality control of herbs, a comprehensive strategy based on chromatographic profiles and chemometric methods which could reliably select quantitative indices, robustly quantitate multi-markers and systematically compare different chemometric methods was proposed and successfully applied to the quality analysis of P. cuspidatum. Based on the construction of chromatographic profiles by an efficient accelerated solvent extraction (ASE) and reliable high-performance liquid chromatography-ultraviolet (HPLC-UV) methods, different chemometric methods were employed, namely similarity analyses (SA), hierarchical clustering analysis (HCA) and linear discriminant analysis (LDA). The differences in classification of herb samples were studied for the first time. To reasonably determine the quality of herbs and evaluate different chemometric methods, a comprehensive strategy containing three key steps was performed including selection of quantitative indices, development of a reliable quantification method and adoption of an easily calculated and visible parameter. The quantitative method which was acceptable with good linearity with correlation coefficients >0.9995 and satisfactory repeatability (RSD<1.5%), precision (RSD<2.84%), reproducibility (RSD<2.88%), stability (RSD<2.85%) and recoveries (91.5%-105.6%, RSD<2.83%) was applied to quality evaluation of fourteen batches of the P. cuspidatum samples through simultaneous quantitative determination of fifteen marker compounds. The limits of quantitation of fifteen compounds ranged from 1 to 60μg/ml. From the results of the quality evaluation, it was found that the different calculation theories of the chemometric methods resulted in the variation of classifiers of samples: SA classified samples through the mean values and HCA & LDA classified similar objects.
authors.affiliation: Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China; Department of Health Toxicology, Faculty of Tropical Medicine and Public Health, Second Military Medical University, No. 800 Xiangyin Road, Shanghai 200433, China. Electronic address: gaofangyuan@outlook.com.
authors.forename: Fangyuan
authors.initials: F
authors.lastname: Gao
authors.affiliation: Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China. Electronic address: xuzihua-668585@163.com.
authors.forename: Zihua
authors.initials: Z
authors.lastname: Xu
authors.affiliation: Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China.
authors.forename: Weizhong
authors.initials: W
authors.lastname: Wang
authors.affiliation: Department of Health Toxicology, Faculty of Tropical Medicine and Public Health, Second Military Medical University, No. 800 Xiangyin Road, Shanghai 200433, China.
authors.forename: Guocai
authors.initials: G
authors.lastname: Lu
authors.affiliation: Department of Analytical Chemistry and Pharmaceutical Technology, Center for Pharmaceutical Research, Vrije Universiteit Brussel - VUB, Laarbeeklaan 103, B-1090 Brussels, Belgium.
authors.forename: Yvan
authors.initials: Y
authors.lastname: Vander Heyden
authors.affiliation: Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China. Electronic address: tingting_zoo@163.com.
authors.forename: Tingting
authors.initials: T
authors.lastname: Zhou
authors.affiliation: Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, No. 325 Guohe Road, Shanghai 200433, China; Department of Clinical Pharmacy, Shanghai General Hospital, School of Medicine, Shanghai Jiaotong University, No. 100 Haining Road, Shanghai 200025, China; Tongji University School of Medicine, No. 1239 Siping Road, Shanghai 200120, China. Electronic address: guorfan@outlook.com.
authors.forename: Guorong
authors.initials: G
authors.lastname: Fan
mesh_terms: D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D045468:Fallopia japonica / Q000737:chemistry*; D010936:Plant Extracts / Q000737:chemistry* / Q000302:isolation & purification; D011786:Quality Control; D015203:Reproducibility of Results
chemical_list: D010936:Plant Extracts
keywords: Chemometric methods; Chromatographic profiles; Polygonum cuspidatum; Quality control; Quantitative analysis