Heterospectral two-dimensional correlation spectroscopy of mid-infrared and Fourier self-deconvolved near-infrared spectra of sugar solutions.

The mid- and near-infrared (mid-IR and NIR) spectra of aqueous solutions of glucose and fructose, fructose and galactose, and glucose and galactose were recorded and analyzed by heterospectral two-dimensional correlation spectroscopy (H2D-CS) to determine characteristic NIR wavelengths for each sugar. Fourier self-deconvolution (FSD) was applied to the NIR spectra prior to H2D-CS analysis to help resolve the strongly overlapping sugar absorptions. Examination of the H2D-CS data gave characteristic absorption wavelengths for glucose, fructose, and galactose. The wavelengths identified by H2D-CS were then used to develop multiple linear regression (MLR) calibrations for the quantitative analysis of mixtures of the three sugars in solution. This approach gave comparable results to MLR calibrations based on wavelengths selected by examination of the first- and second-derivative spectra of solutions of the individual sugars.

Investigation of the potential utility of single-bounce attenuated total reflectance Fourier transform infrared spectroscopy in the analysis of distilled liquors and wines.

A new Fourier transform infrared (FTIR) spectroscopic method based on single-bounce attenuated total reflectance (SB-ATR) spectroscopy was developed for the analysis of distilled liquors and wines. For distilled liquors, a partial least-squares (PLS) calibration was developed for alcohol determination based on the SB-ATR/FTIR spectra of mixtures of ethanol and distilled water. An independent set of 12 different distilled liquor samples was predicted from the PLS calibration, and a standard deviation of the differences for accuracy (SDD(a)) between actual and predicted values of 0.142% (v/v) was obtained. The potential utility of SB-ATR/FTIR spectroscopy for the analysis of wines was initially evaluated based on a comparison with Fourier transform near-infrared (FT-NIR) spectroscopy and FTIR spectroscopy using a flow-through transmission cell. PLS calibrations for alcohol, total reducing sugars, total acidity and pH were developed using pre-analyzed wine samples (n = 28), and for SB-ATR/FTIR spectroscopy, the SDD(a) for the leave-one-out cross-validation statistics were of the order of 0.100% (v/v), 0.707 g L(-1), 0.189 g L(-1) (H2SO4), and 0.230, respectively. Overall, the SB-ATR/FTIR results were better than those obtained using FT-NIR spectroscopy and comparable to those obtained with transmission FTIR spectroscopy. A PLS calibration based on preanalyzed wine samples (n = 72) for the prediction of 11 different components and parameters in wines by SB-ATR/FTIR spectroscopy was subsequently developed and validated using an independent sample set (n = 77). Good coefficients of correlation between the reference and predicted values for the validation set were obtained for most of the components and parameters except citric acid, volatile acids, and total SO2. The results of this study demonstrate the suitability of SB-ATR/FTIR spectroscopy for the routine analysis of distilled liquors and wines.