Classification of Ilex Species Based on Metabolomic Fingerprinting Using Nuclear Magnetic Resonance and Multivariate Data Analysis

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• 作者：Young Hae Choi ; Sarah Sertic ; Hye Kyong Kim ; Erica G. Wilson ; Filippos Michopoulos ; Alfons W. M. Lefeber ; Cornelis Erkelens ; Sergio D. Prat Kricun ; and Robert Verpoorte
• 刊名：Journal of Agricultural and Food Chemistry
• 出版年：2005
• 出版时间：February 23, 2005
• 年：2005
• 卷：53
• 期：4
• 页码：1237 - 1245
• 全文大小：469K
• 年卷期：v.53,no.4(February 23, 2005)
• ISSN：1520-5118

文摘

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 spectroscopyand multivariate data analysis. The analysis using principal component analysis and classification ofthe ¹H NMR spectra showed a clear discrimination of those samples based on the metabolites presentin the organic and aqueous fractions. The major metabolites that contribute to the discrimination arearbutin, caffeine, phenylpropanoids, and theobromine. Among those metabolites, arbutin, which hasnot 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 makesthe chemotaxonomical analysis of Ilex species possible.Keywords: Metabolomic analysis; Ilex species; arbutin; phenylpropanoids; NMR; principal componentanalysis; classification