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Pieczonka, S. ; Dzemajili, A.* ; Heinzmann, S.S. ; Rychlik, M.* ; Schmitt-Kopplin, P.

The high-resolution molecular portrait of coffee: A gateway to insights into its roasting chemistry and comprehensive authenticity profiles.

Food Chem. 463:141432 (2024)
Publ. Version/Full Text DOI PMC
Open Access Gold (Paid Option)
Creative Commons Lizenzvertrag
The direct-infusion of 130 coffee samples into a Fourier-transform ion cyclotron mass spectrometer (FT-ICR-MS) provided an ultra-high resolution perspective on the molecular complexity of coffee: The exceptional resolving power and mass accuracy (± 0.2 ppm) facilitated the annotation of unambiguous molecular formulas to 11,500 mass signals. Utilizing this molecular diversity, we extracted hundreds of compound signals linked to the roasting process through guided Orthogonal Partial Least Squares (OPLS) analysis. Visualizations such as van Krevelen diagrams and Kendrick mass defect analysis provided deeper insights into the intrinsic compositional nature of these compounds and the complex chemistry underlying coffee roasting. Predictive OPLS-DA models established universal molecular profiles for rapid authentication of Coffea arabica versus Coffea canephora (Robusta) coffees. Compositional analysis revealed Robusta specific signals, indicative of tryptophan-conjugates of hydroxycinnamic acids. Complementary LC-ToF-MS2 confirmed their compound class, building blocks and structures. Their water-soluble nature allows for application across raw and roasted beans, as well as in ready-made coffee products.
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Publication type Article: Journal article
Document type Scientific Article
Corresponding Author
Keywords Ft-icr-ms ; Food Authenticity ; Foodomics ; Maillard Reaction ; Metabolomics ; Roasting ; Coffea Arabica ; Coffea Canephora; Chlorogenic Acids; Green Coffee; Mass-spectra; Food Authenticity; Lc-msn; Arabica; 16-o-methylcafestol; Diterpene; Flavor; Beans
ISSN (print) / ISBN 0308-8146
e-ISSN 1873-7072
Journal Food Chemistry
Quellenangaben Volume: 463, Issue: Pt 4, Pages: , Article Number: 141432 Supplement: ,
Publisher Elsevier
Publishing Place Amsterdam [u.a.] ; Jena
Non-patent literature Publications
Reviewing status Peer reviewed
Institute(s) Research Unit Analytical BioGeoChemistry (BGC)