"Reagent-free determination of γ-butyrolactone in beverages".

[Display omitted] • Fast, simple and direct determination of GBL in adulterated beverages. • GBL prediction capability statistically comparable in all samples evaluated. • Suitable methodology for in-situ forensic Analytical Chemistry without solvent and reagents. • Developed procedure in good agreement with the principles of Green Analytical Chemistry. • Simplicity in calibration model required. A green partial least square (PLS) attenuated total reflectance infrared spectroscopy (ATR-FTIR) method has been developed for the prediction of the γ-butyrolactone (GBL) in all type of soft and alcoholic beverages. The method involves the use of a drop (less than 5 µL) of sample and a single calibration model based on aqueous and alcoholic solutions of GBL and beverages free from GBL. A selected wavenumber range from 1225 to 1171 cm−1 and from 999 to 972 cm−1 of the second derivative (SD) spectra of samples and standards were employed. The validation set provided root mean square error of prediction (RMSEP) of the order of 300 µg g−1 GBL with a ratio of standard error of performance to standard deviation value (RPD) of 13.4. The prediction of unknown samples not considered in the calibration nor in the validation sets offered accuracy relative errors between −1.0 and 2.9 % GBL. The proposed PLS-FTIR based method allows a fast and direct determination of GBL in all type of beverages, in less than 2 min and avoiding the use of neither reagents nor solvents, without any sample treatment required, being in agreement with the principles of Green Analytical Chemistry. [ABSTRACT FROM AUTHOR]