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Modeling relationships among active components in black raspberry (Rubus occidentalis L.) fruit extracts using high-resolution (1)H nuclear magnetic resonance (NMR) spectroscopy and multivariate statistical analysis.

Authors
  • Wyzgoski, Faith J1
  • Paudel, Liladhar
  • Rinaldi, Peter L
  • Reese, R Neil
  • Ozgen, Mustafa
  • Tulio, Artemio Z
  • Miller, A Raymond
  • Scheerens, Joseph C
  • Hardy, James K
  • 1 Department of Chemistry, The Ohio State University-Mansfield, Mansfield, Ohio 44906, USA. [email protected]
Type
Published Article
Journal
Journal of Agricultural and Food Chemistry
Publisher
American Chemical Society
Publication Date
Mar 24, 2010
Volume
58
Issue
6
Pages
3407–3414
Identifiers
DOI: 10.1021/jf904401j
PMID: 20192269
Source
Medline
License
Unknown

Abstract

A process was developed to ascertain the bioactive components of black raspberry (Rubus occidentalis L.) fruit extracts by relating chemical constituents determined by high-field nuclear magnetic resonance (NMR) spectroscopy to biological responses using partial least-squares regression analysis. To validate our approach, we outlined relationships between phenolic signals in NMR spectra and chemical data for total monomeric anthocyanin (TMA) content and antioxidant capacity by the ferric-reducing antioxidant power (FRAP) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) assays. Anthocyanins, cyanidin 3-O-rutinoside (Cy 3-rut), cyanidin 3-O-(2(G))-xylosylrutinoside (Cy 3-xylrut), and cyanidin 3-O-glucoside (Cy 3-glc), were significant contributors to the variability in assay results, with the two most important NMR bins corresponding to the methyl peaks in Cy 3-rut (6''') and/or Cy 3-xylrut (6(IV)). Many statistically important bins were common among assay models, but differences in structure-activity relationships resulted in changes in bin ranking. The specificity of these results supported the application of the process to investigate relationships among health-beneficial natural products and potential biological activity.

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