A1 Refereed original research article in a scientific journal
Discovery of urinary biomarkers of whole grain rye intake in free-living subjects using nontargeted LC-MS metabolite profiling
Authors: Hanhineva K, Brunius C, Andersson A, Marklund M, Juvonen R, Keski-Rahkonen P, Auriola S, Landberg R
Publication year: 2015
Journal: Molecular Nutrition and Food Research
Journal name in source: Molecular nutrition & food research
Journal acronym: Mol Nutr Food Res
Volume: 59
Issue: 11
First page : 2315
Last page: 25
Number of pages: 11
ISSN: 1613-4125
eISSN: 1613-4133
DOI: https://doi.org/10.1002/mnfr.201500423
Abstract
Whole grain (WG) intake is associated with decreased risk of developing colorectal cancer, type 2 diabetes, and cardiovascular disease and its comorbidities. However, the role of specific grains is unclear. Moreover, intake of specific WG is challenging to measure accurately with traditional dietary assessment methods. Our aim was to use nontargeted metabolite profiling to discover specific urinary biomarkers for WG rye to objectively reflect intake under free-living conditions.\nWG rye intake was estimated by weighed food records, and 24 h urine collections were analyzed by LC-MS. Multivariate modeling was undertaken by repeated double cross-validated partial least squares regression against reported WG rye intake, which correlated well with multivariate prediction estimates (r = 0.67-0.80, p < 0.001), but not with intakes of WG wheat or oats. Hydroxyhydroxyphenyl acetamide sulfate, 3,5-dihydroxyphenylpropionic acid sulfate, caffeic acid sulfate, and hydroxyphenyl acetamide sulfate were among the 20 features that had the greatest potential as intake biomarkers of WG. In addition, three compounds exhibited MS/MS fragmentation of carnitine structures.\nWith this nontargeted approach, we confirmed the specificity of alkylresorcinol metabolites as biomarkers for WG rye intake, but also discovered other compounds that should be evaluated as putative biomarkers in future studies.\nSCOPE\nMETHODS AND RESULTS\nCONCLUSION
Whole grain (WG) intake is associated with decreased risk of developing colorectal cancer, type 2 diabetes, and cardiovascular disease and its comorbidities. However, the role of specific grains is unclear. Moreover, intake of specific WG is challenging to measure accurately with traditional dietary assessment methods. Our aim was to use nontargeted metabolite profiling to discover specific urinary biomarkers for WG rye to objectively reflect intake under free-living conditions.\nWG rye intake was estimated by weighed food records, and 24 h urine collections were analyzed by LC-MS. Multivariate modeling was undertaken by repeated double cross-validated partial least squares regression against reported WG rye intake, which correlated well with multivariate prediction estimates (r = 0.67-0.80, p < 0.001), but not with intakes of WG wheat or oats. Hydroxyhydroxyphenyl acetamide sulfate, 3,5-dihydroxyphenylpropionic acid sulfate, caffeic acid sulfate, and hydroxyphenyl acetamide sulfate were among the 20 features that had the greatest potential as intake biomarkers of WG. In addition, three compounds exhibited MS/MS fragmentation of carnitine structures.\nWith this nontargeted approach, we confirmed the specificity of alkylresorcinol metabolites as biomarkers for WG rye intake, but also discovered other compounds that should be evaluated as putative biomarkers in future studies.\nSCOPE\nMETHODS AND RESULTS\nCONCLUSION
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