title: Discrimination of Polygonatum species and identification of novel markers using (1) H NMR- and UPLC/Q-TOF MS-based metabolite profiling.
abstract: BACKGROUND
  Rhizomes of Polygonatum species are commonly used as herbal supplements in Asia. They have different medicinal effects by species but have been misused and mixed owing to their similar taste and smell. Therefore accurate and reliable analytical methods to discriminate between Polygonatum species are required.
  
  
  RESULTS
  In this study, global and targeted metabolite profiling using (1) H nuclear magnetic resonance ((1) H NMR) spectroscopy and ultra-performance liquid chromatography/quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF MS) was applied to discriminate between different Polygonatum species. Partial least squares discriminant analysis (PLS-DA) models were used to classify and predict species of Polygonatum. Cross-validation derived from PLS-DA revealed good predictive accuracy. Polygonatum species were classified into unique patterns based on K-means clustering analysis. 4-Hydrobenzoic acid and trigonelline were identified as novel marker compounds and quantified accurately.
  
  
  CONCLUSIONS
  The results demonstrate that metabolite profiling approaches coupled with chemometric analysis can be used to classify and discriminate between different species of various herbal medicines. © 2015 Society of Chemical Industry.
authors.affiliation: Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.|Graduate School of Analytical Science and Technology, Chungnam National University, Daejeon, 305-764, Republic of Korea.
authors.forename: Min Young
authors.initials: MY
authors.lastname: Lee
authors.affiliation: Center of Herbal Resources Research, Korea Institute of Oriental Medicine, Daejeon, 305-811, Republic of Korea.
authors.forename: Byeong Cheol
authors.initials: BC
authors.lastname: Moon
authors.affiliation: Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.
authors.forename: Yong-Kook
authors.initials: YK
authors.lastname: Kwon
authors.affiliation: Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.
authors.forename: Youngae
authors.initials: Y
authors.lastname: Jung
authors.affiliation: Graduate School of Analytical Science and Technology, Chungnam National University, Daejeon, 305-764, Republic of Korea.
authors.forename: Tae Kyu
authors.initials: TK
authors.lastname: Oh
authors.affiliation: Integrated Metabolomics Research Group, Western Seoul Center, Korea Basic Science Institute, Seoul, 120-140, Republic of Korea.|Graduate School of Analytical Science and Technology, Chungnam National University, Daejeon, 305-764, Republic of Korea.|Department of Life Science, Ewha Womans University, Seoul, 120-750, Republic of Korea.
authors.forename: Geum-Sook
authors.initials: GS
authors.lastname: Hwang
mesh_terms: D000470:Alkaloids / Q000032:analysis / Q000378:metabolism; D001565:Benzoates / Q000032:analysis / Q000378:metabolism; D015415:Biomarkers / Q000032:analysis; D002851:Chromatography, High Pressure Liquid; D016000:Cluster Analysis; D019587:Dietary Supplements / Q000032:analysis* / Q000592:standards; D016002:Discriminant Analysis; D020834:Ethnopharmacology; D005513:Food Inspection / Q000379:methods*; D016018:Least-Squares Analysis; D055670:Medicine, Korean Traditional; D019906:Nuclear Magnetic Resonance, Biomolecular; D010363:Pattern Recognition, Automated; D031384:Polygonatum / Q000737:chemistry* / Q000378:metabolism; D025341:Principal Component Analysis; D056910:Republic of Korea; D027343:Rhizome / Q000737:chemistry* / Q000378:metabolism; D013045:Species Specificity; D021241:Spectrometry, Mass, Electrospray Ionization; D053719:Tandem Mass Spectrometry
chemical_list: C000618574:4-hydrobenzoic acid; D000470:Alkaloids; D001565:Benzoates; D015415:Biomarkers; C009560:trigonelline
keywords: 1H NMR; Polygonatum; UPLC/Q-TOF MS; herbal medicine; metabolite profiling; species discrimination