title: Classification of Ilex species based on metabolomic fingerprinting using nuclear magnetic resonance and multivariate data analysis.
abstract: The metabolomic analysis of 11 Ilex species, I. argentina, I. brasiliensis, I. brevicuspis, I. dumosavar. dumosa, I. dumosa var. guaranina, I. integerrima, I. microdonta, I. paraguariensis var. paraguariensis, I. pseudobuxus, I. taubertiana, and I. theezans, was carried out by NMR spectroscopy and multivariate data analysis. The analysis using principal component analysis and classification of the (1)H NMR spectra showed a clear discrimination of those samples based on the metabolites present in the organic and aqueous fractions. The major metabolites that contribute to the discrimination are arbutin, caffeine, phenylpropanoids, and theobromine. Among those metabolites, arbutin, which has not been reported yet as a constituent of Ilex species, was found to be a biomarker for I. argentina,I. brasiliensis, I. brevicuspis, I. integerrima, I. microdonta, I. pseudobuxus, I. taubertiana, and I. theezans. This reliable method based on the determination of a large number of metabolites makes the chemotaxonomical analysis of Ilex species possible.
authors.affiliation: Division of Pharmacognosy, Section Metabolomics, Institute of Biology, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.
authors.forename: Young Hae
authors.initials: YH
authors.lastname: Choi
authors.forename: Sarah
authors.initials: S
authors.lastname: Sertic
authors.forename: Hye Kyong
authors.initials: HK
authors.lastname: Kim
authors.forename: Erica G
authors.initials: EG
authors.lastname: Wilson
authors.forename: Filippos
authors.initials: F
authors.lastname: Michopoulos
authors.forename: Alfons W M
authors.initials: AW
authors.lastname: Lefeber
authors.forename: Cornelis
authors.initials: C
authors.lastname: Erkelens
authors.forename: Sergio D
authors.initials: SD
authors.lastname: Prat Kricun
authors.forename: Robert
authors.initials: R
authors.lastname: Verpoorte
mesh_terms: D000704:Analysis of Variance; D001104:Arbutin / Q000032:analysis; D002110:Caffeine / Q000032:analysis; D030017:Ilex / Q000145:classification* / Q000378:metabolism; D009682:Magnetic Resonance Spectroscopy; D025341:Principal Component Analysis / Q000379:methods*; D013805:Theobromine / Q000032:analysis
chemical_list: D002110:Caffeine; D001104:Arbutin; D013805:Theobromine