title: Use of mass spectrometry fingerprinting to identify urinary metabolites after consumption of specific foods.
abstract: BACKGROUND
  The lack of robust biological markers of dietary exposure hinders the quantitative understanding of causal relations between diet and health.
  
  
  OBJECTIVE
  We aimed to develop an efficient procedure to discover metabolites in urine that may have future potential as biomarkers of acute exposure to foods of high public health importance.
  
  
  METHODS
  Twenty-four participants were provided with a test breakfast in which the cereal component of a standardized breakfast was replaced by 1 of 4 foods of high public health importance; 1.5-, 3-, and 4.5-h postprandial urine samples were collected. Flow infusion electrospray-ionization mass spectrometry followed by supervised multivariate data analysis was used to discover signals resulting from consumption of each test food.
  
  
  RESULTS
  Fasted-state urine samples provided a universal comparator for food biomarker lead discovery in postprandial urine. The filtering of data features associated with consumption of the common components of the standardized breakfast improved discrimination models and readily identified metabolites that showed consumption of specific test foods. A combination of trimethylamine-N-oxide and 1-methylhistidine was associated with salmon consumption. Novel ascorbate derivatives were discovered in urine after consumption of either broccoli or raspberries. Sulphonated caffeic acid and sulphonated methyl-epicatechin concentrations increased dramatically after consumption of raspberries.
  
  
  CONCLUSIONS
  This biomarker lead discovery strategy can identify urinary metabolites associated with acute exposure to individual foods. Future studies are required to validate the specificity and utility of potential biomarkers in an epidemiologic context.
authors.affiliation: Institute of Biological Environmental and Rural Sciences, Aberystwyth University, Aberystwyth, United Kingdom.
authors.forename: Amanda J
authors.initials: AJ
authors.lastname: Lloyd
authors.forename: Gaëlle
authors.initials: G
authors.lastname: Favé
authors.forename: Manfred
authors.initials: M
authors.lastname: Beckmann
authors.forename: Wanchang
authors.initials: W
authors.lastname: Lin
authors.forename: Kathleen
authors.initials: K
authors.lastname: Tailliart
authors.forename: Long
authors.initials: L
authors.lastname: Xie
authors.forename: John C
authors.initials: JC
authors.lastname: Mathers
authors.forename: John
authors.initials: J
authors.lastname: Draper
mesh_terms: D000818:Animals; D015415:Biomarkers / Q000737:chemistry / Q000652:urine; D057225:Data Mining; D004032:Diet; D005502:Food; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D006801:Humans; D007700:Kinetics; D055442:Metabolome; D055432:Metabolomics / Q000379:methods; D015999:Multivariate Analysis; D019518:Postprandial Period; D012372:ROC Curve; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods; D016482:Urinalysis / Q000379:methods*
chemical_list: D015415:Biomarkers