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Comprehensive and Comparative Metabolomic Profiling of Wheat, Barley, Oat and Rye Using Gas Chromatography-Mass Spectrometry and Advanced Chemometrics

Department of Food Science, Faculty of Science, University of Copenhagen, Rolighedsvej 30, Frederiksberg C, 1958 Copenhagen, Denmark
Author to whom correspondence should be addressed.
Foods 2014, 3(4), 569-585;
Received: 11 May 2014 / Revised: 20 August 2014 / Accepted: 13 October 2014 / Published: 31 October 2014
(This article belongs to the Special Issue Foodomics 2013)
PDF [545 KB, uploaded 31 October 2014]


Beyond the main bulk components of cereals such as the polysaccharides and proteins, lower concentration secondary metabolites largely contribute to the nutritional value. This paper outlines a comprehensive protocol for GC-MS metabolomic profiling of phenolics and organic acids in grains, the performance of which is demonstrated through a comparison of the metabolite profiles of the main northern European cereal crops: wheat, barley, oat and rye. Phenolics and organic acids were extracted using acidic hydrolysis, trimethylsilylated using a new method based on trimethylsilyl cyanide and analyzed by GC-MS. In order to extract pure metabolite peaks, the raw chromatographic data were processed by a multi-way decomposition method, Parallel Factor Analysis 2. This approach lead to the semi-quantitative detection of a total of 247 analytes, out of which 89 were identified based on RI and EI-MS library match. The cereal metabolome included 32 phenolics, 30 organic acids, 10 fatty acids, 11 carbohydrates and 6 sterols. The metabolome of the four cereals were compared in detail, including low concentration phenolics and organic acids. Rye and oat displayed higher total concentration of phenolic acids, but ferulic, caffeic and sinapinic acids and their esters were found to be the main phenolics in all four cereals. Compared to the previously reported methods, the outlined protocol provided an efficient and high throughput analysis of the cereal metabolome and the acidic hydrolysis improved the detection of conjugated phenolics. View Full-Text
Keywords: GC-MS; metabolomics; barley; wheat; oat; rye; TMSCN; PARAFAC2 GC-MS; metabolomics; barley; wheat; oat; rye; TMSCN; PARAFAC2

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Khakimov, B.; Jespersen, B.M.; Engelsen, S.B. Comprehensive and Comparative Metabolomic Profiling of Wheat, Barley, Oat and Rye Using Gas Chromatography-Mass Spectrometry and Advanced Chemometrics. Foods 2014, 3, 569-585.

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