title: Nutrimetabolomics: development of a bio-identification toolbox to determine the bioactive compounds in grape juice.
abstract: BACKGROUND
  Grape juice and related products have previously been associated with many health benefits, such as protection against cardiovascular disease. Current consensus is that the polyphenols are the likely bioactive species in these products.
  
  
  RESULTS
  Extracts of commercially available grape juices exhibited biological antioxidant activities ranging from 19.30 to 3099.51 µM trolox equivalents, as determined by cell-based assay in which J774 macrophages were stimulated with lipopolysaccaride at a concentration of 100 µg/ml for 1 h. Partial least-squares regression was then used to determine covariance between the antioxidant activity and 400 MHz (1)H NMR spectral profiles using models with R(2)X and R(2)Y values of 0.64 and 0.95, respectively, using three latent variables: the Q(2)(cum) was 0.63. Hydroxycinnamic acids and their derivatives were identified as being the most positively correlated with the antioxidant activity.
  
  
  CONCLUSIONS
  The work presented here describes a strategy for the bioinformatic linkage of plant metabolomic data with in vitro biological activity as an initial step towards determining structure-activity relationships.
authors.affiliation: Division of Molecular & Cellular Science, School of Pharmacy, University of Nottingham, Nottingham, NG7 2RD, UK.
authors.forename: Angela K
authors.initials: AK
authors.lastname: Savage
authors.forename: Gregory
authors.initials: G
authors.lastname: Tucker
authors.forename: John Pm
authors.initials: JP
authors.lastname: van Duynhoven
authors.forename: Florian
authors.initials: F
authors.lastname: Wulfert
authors.forename: Clare A
authors.initials: CA
authors.lastname: Daykin
mesh_terms: D000818:Animals; D000975:Antioxidants / Q000032:analysis; D001628:Beverages / Q000032:analysis*; D002460:Cell Line; D002839:Chromans / Q000032:analysis; D003373:Coumaric Acids / Q000032:analysis; D008070:Lipopolysaccharides / Q000378:metabolism; D008264:Macrophages / Q000187:drug effects; D009682:Magnetic Resonance Spectroscopy; D055432:Metabolomics / Q000295:instrumentation / Q000379:methods*; D051379:Mice; D015596:Nutrition Assessment; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology; D027843:Vitis / Q000737:chemistry*
chemical_list: D000975:Antioxidants; D002839:Chromans; D003373:Coumaric Acids; D008070:Lipopolysaccharides; D010936:Plant Extracts; C010643:6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid