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Article

A Metabolomic Study of the Variability of the Chemical Composition of Commonly Consumed Coffee Brews

1
International Agency for Research on Cancer (IARC), Nutrition and Metabolism Section, Biomarkers Group, 150 Cours Albert Thomas, CEDEX 08, F-69372 Lyon, France
2
National Cancer Institute, 9609 Medical Center Drive, Bethesda, MD 20892, USA
*
Author to whom correspondence should be addressed.
Authors contributed equally to this manuscript.
Metabolites 2019, 9(1), 17; https://doi.org/10.3390/metabo9010017
Received: 25 November 2018 / Revised: 4 January 2019 / Accepted: 16 January 2019 / Published: 18 January 2019
Coffee drinking has been associated with a lower risk of certain chronic diseases and overall mortality. Its effects on disease risk may vary according to the type of coffee brew consumed and its chemical composition. We characterized variations in the chemical profiles of 76 coffee brew samples representing different brew methods, roast levels, bean species, and caffeine types, either prepared or purchased from outlets in Rockville, Maryland, United States of America. Samples were profiled using liquid chromatography coupled with high-resolution mass spectrometry, and the main sources of chemical variability identified by the principal component partial R-square multivariable regression were found to be brew methods (Rpartial2 = 36%). A principal component analysis (PCA) was run on 18 identified coffee compounds after normalization for total signal intensity. The three first principal components were driven by roasting intensity (41% variance), type of coffee beans (29%), and caffeine (8%). These variations were mainly explained by hydroxycinnamoyl esters and diketopiperazines (roasting), N-caffeoyltryptophan, N-p-coumaroyltryptophan, feruloylquinic acids, and theophylline (coffee bean variety) and theobromine (decaffeination). Instant coffees differed from all coffee brews by high contents of diketopiperazines, suggesting a higher roast of the extracted beans. These variations will be important to consider for understanding the effects of different coffee brews on disease risk. View Full-Text
Keywords: coffee; untargeted metabolomics; chemical composition; brew method; roast; bean variety coffee; untargeted metabolomics; chemical composition; brew method; roast; bean variety
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MDPI and ACS Style

Rothwell, J.A.; Loftfield, E.; Wedekind, R.; Freedman, N.; Kambanis, C.; Scalbert, A.; Sinha, R. A Metabolomic Study of the Variability of the Chemical Composition of Commonly Consumed Coffee Brews. Metabolites 2019, 9, 17. https://doi.org/10.3390/metabo9010017

AMA Style

Rothwell JA, Loftfield E, Wedekind R, Freedman N, Kambanis C, Scalbert A, Sinha R. A Metabolomic Study of the Variability of the Chemical Composition of Commonly Consumed Coffee Brews. Metabolites. 2019; 9(1):17. https://doi.org/10.3390/metabo9010017

Chicago/Turabian Style

Rothwell, Joseph A.; Loftfield, Erikka; Wedekind, Roland; Freedman, Neal; Kambanis, Callie; Scalbert, Augustin; Sinha, Rashmi. 2019. "A Metabolomic Study of the Variability of the Chemical Composition of Commonly Consumed Coffee Brews" Metabolites 9, no. 1: 17. https://doi.org/10.3390/metabo9010017

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