Prediction of total and volatile acidity in red wines by Fourier-transform mid-infrared spectroscopy and iterative predictor weighting.
Fourier-transform mid-infrared (FT-MIR) spectroscopy, combined with partial least-squares (PLS) regression and IPW as feature selection method, was used to develop reduced-spectrum calibration models based on a few IR bands to provide near-real-time predictions of two key parameters for the characterization of finished red wines, which are essential from a quality assurance standpoint: total and volatile acidity. Separate PLS calibration models, correlating IR data (only considering those regions showing a high signal to noise ratio) with each response studied, were developed. Wavenumber selection was also performed applying IPW-PLS to take into account only significant predictors, in an attempt to improve the quality of the final models constructed. Using both PLS and IPW-PLS regression, prediction of the two responses modelled was performed with very high reliability, with RMSECV and RMSEP values on the order of 1% (comparable in terms of accuracy to the results provided by the respective reference analysis methods). An important advantage derived from the application of the IPW-PLS method had to do with the low number of original variables needed for modelling both total acidity (22 significant wavenumbers) and volatile acidity (only 11 selected predictor variables), in such a way that variable selection contributed to enhance the stability and parsimony properties of the final calibration models. The high quality of the calibration models proposed encourages the feasibility of implementing them as a fast and reliable tool in routine analysis for the determination of critical parameters for wine quality.
Department of Chemistry, University of La Rioja, C/Madre de Dios 51, 26006 Logroño, La Rioja, Spain. consuelo.pizarro@unirioja.es
C
C
Pizarro
J M
JM
González-Sáiz
I
I
Esteban-Díez
P
P
Orio
D000143:Acids / Q000032:analysis*; D016018:Least-Squares Analysis; D011786:Quality Control; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods* / Q000706:statistics & numerical data; D055549:Volatile Organic Compounds / Q000032:analysis*; D014920:Wine / Q000032:analysis* / Q000592:standards
D000143:Acids; D055549:Volatile Organic Compounds