title: Chemometric classification of morphologically similar Umbelliferae medicinal herbs by DART-TOF-MS fingerprint.
abstract: BACKGROUND
  It needs many years of special training to gain expertise on the organoleptic classification of botanical raw materials and, even for those experts, discrimination among Umbelliferae medicinal herbs remains an intricate challenge due to their morphological similarity.
  
  
  OBJECTIVE
  To develop a new chemometric classification method using a direct analysis in real time-time of flight-mass spectrometry (DART-TOF-MS) fingerprinting for Umbelliferae medicinal herbs and to provide a platform for its application to the discrimination of other herbal medicines.
  
  
  METHODS
  Angelica tenuissima, Angelica gigas, Angelica dahurica and Cnidium officinale were chosen for this study and ten samples of each species were purchased from various Korean markets. DART-TOF-MS was employed on powdered raw materials to obtain a chemical fingerprint of each sample and the orthogonal partial-least squares method in discriminant analysis (OPLS-DA) was used for multivariate analysis.
  
  
  RESULTS
  All samples of collected species were successfully discriminated from each other according to their characteristic DART-TOF-MS fingerprint. Decursin (or decursinol angelate) and byakangelicol were identified as marker molecules for Angelica gigas and A. dahurica, respectively. Using the OPLS method for discriminant analysis, Angelica tenuissima and Cnidium officinale were clearly separated into two groups. Angelica tenuissima was characterised by the presence of ligustilide and unidentified molecular ions of m/z 239 and 283, while senkyunolide A together with signals with m/z 387 and 389 were the marker compounds for Cnidium officinale.
  
  
  CONCLUSIONS
  Elaborating with chemoinformatics, DART-TOF-MS fingerprinting with chemoinformatic tools results in a powerful method for the classification of morphologically similar Umbelliferae medicinal herbs and quality control of medicinal herbal products, including the extracts of these crude drugs.
authors.affiliation: Department of Oriental Pharmaceutical Science, College of Pharmacy, Kyung Hee University, Seoul 130-701, Republic of Korea.
authors.forename: Sang Min
authors.initials: SM
authors.lastname: Lee
authors.forename: Hye-Jin
authors.initials: HJ
authors.lastname: Kim
authors.forename: Young Pyo
authors.initials: YP
authors.lastname: Jang
mesh_terms: D015107:4-Butyrolactone / Q000031:analogs & derivatives / Q000737:chemistry; D029969:Angelica / Q000737:chemistry* / Q000145:classification*; D001572:Benzofurans / Q000737:chemistry; D001578:Benzopyrans / Q000737:chemistry; D015415:Biomarkers / Q000737:chemistry; D002087:Butyrates / Q000737:chemistry; D031048:Cnidium / Q000737:chemistry* / Q000145:classification; D003374:Coumarins / Q000737:chemistry; D005663:Furans / Q000737:chemistry; D016018:Least-Squares Analysis; D013058:Mass Spectrometry / Q000379:methods*; D015999:Multivariate Analysis; D018517:Plant Roots / Q000737:chemistry; D010946:Plants, Medicinal / Q000737:chemistry* / Q000145:classification; D011786:Quality Control; D013045:Species Specificity
chemical_list: D001572:Benzofurans; D001578:Benzopyrans; D015415:Biomarkers; D002087:Butyrates; D003374:Coumarins; D005663:Furans; C462034:byakangelicol; C027820:ligustilide; C045855:3-N-butyl-4,5-dihydrophthalide; C101278:decursin; D015107:4-Butyrolactone