Open AccessQualitative and Quantitative Control of Carbonated Cola Beverages Using 1H NMR Spectroscopy
Author(s) -
Pauline Maes,
Yulia B. Monakhova,
Thomas Kuballa,
Helmut Reusch,
Dirk W. Lachenmeier
Publication year - 2012
Publication title -
journal of agricultural and food chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.203
H-Index - 297
eISSN - 1520-5118
pISSN - 0021-8561
DOI - 10.1021/jf204777m
Subject(s) - aspartame , chemistry , chemometrics , nuclear magnetic resonance spectroscopy , principal component analysis , context (archaeology) , calibration curve , chromatography , proton nmr , analytical chemistry (journal) , food science , detection limit , organic chemistry , paleontology , artificial intelligence , computer science , biology
¹H Nuclear magnetic resonance (NMR) spectroscopy (400 MHz) was used in the context of food surveillance to develop a reliable analytical tool to differentiate brands of cola beverages and to quantify selected constituents of the soft drinks. The preparation of the samples required only degassing and addition of 0.1% of TSP in D₂O for locking and referencing followed by adjustment of pH to 4.5. The NMR spectra obtained can be considered as "fingerprints" and were analyzed by principal component analysis (PCA). Clusters from colas of the same brand were observed, and significant differences between premium and discount brands were found. The quantification of caffeine, acesulfame-K, aspartame, cyclamate, benzoate, hydroxymethylfurfural (HMF), sulfite ammonia caramel (E 150D), and vanillin was simultaneously possible using external calibration curves and applying TSP as internal standard. Limits of detection for caffeine, aspartame, acesulfame-K, and benzoate were 1.7, 3.5, 0.8, and 1.0 mg/L, respectively. Hence, NMR spectroscopy combined with chemometrics is an efficient tool for simultaneous identification of soft drinks and quantification of selected constituents.