title: Quantitative determination and classification of energy drinks using near-infrared spectroscopy.
abstract: Almost a hundred commercially available energy drink samples from Hungary, Slovakia, and Greece were collected for the quantitative determination of their caffeine and sugar content with FT-NIR spectroscopy and high-performance liquid chromatography (HPLC). Calibration models were built with partial least-squares regression (PLSR). An HPLC-UV method was used to measure the reference values for caffeine content, while sugar contents were measured with the Schoorl method. Both the nominal sugar content (as indicated on the cans) and the measured sugar concentration were used as references. Although the Schoorl method has larger error and bias, appropriate models could be developed using both references. The validation of the models was based on sevenfold cross-validation and external validation. FT-NIR analysis is a good candidate to replace the HPLC-UV method, because it is much cheaper than any chromatographic method, while it is also more time-efficient. The combination of FT-NIR with multidimensional chemometric techniques like PLSR can be a good option for the detection of low caffeine concentrations in energy drinks. Moreover, three types of energy drinks that contain (i) taurine, (ii) arginine, and (iii) none of these two components were classified correctly using principal component analysis and linear discriminant analysis. Such classifications are important for the detection of adulterated samples and for quality control, as well. In this case, more than a hundred samples were used for the evaluation. The classification was validated with cross-validation and several randomization tests (X-scrambling). Graphical Abstract The way of energy drinks from cans to appropriate chemometric models.
authors.affiliation: Plasma Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok krt. 2, 1117, Budapest XI, Hungary.|Department of Applied Chemistry, Faculty of Food Science, Szent István University, Villányi út 29-43, 1118, Budapest XI, Hungary.
authors.forename: Anita
authors.initials: A
authors.lastname: Rácz
authors.affiliation: Plasma Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar Tudósok krt. 2, 1117, Budapest XI, Hungary. heberger.karoly@ttk.mta.hu.
authors.forename: Károly
authors.initials: K
authors.lastname: Héberger
authors.affiliation: Department of Applied Chemistry, Faculty of Food Science, Szent István University, Villányi út 29-43, 1118, Budapest XI, Hungary.
authors.forename: Marietta
authors.initials: M
authors.lastname: Fodor
mesh_terms: D001120:Arginine / Q000032:analysis; D002110:Caffeine / Q000032:analysis; D002138:Calibration; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D016002:Discriminant Analysis; D061215:Energy Drinks / Q000032:analysis*; D016018:Least-Squares Analysis; D025341:Principal Component Analysis; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D000073893:Sugars / Q000032:analysis; D013654:Taurine / Q000032:analysis
chemical_list: D000073893:Sugars; D013654:Taurine; D002110:Caffeine; D001120:Arginine
keywords: Caffeine; Classification; Energy drink; FT-NIR; LDA; PCA; Sugar