RESUMO
Alcohol, total sugar, total acid, and total phenol contents are the main indicators of wine quality detection. This study aims to establish simultaneous analysis models for the four indicators through near-infrared (NIR) spectroscopy with wavelength optimization. A Norris derivative filter (NDF) platform with multiparameter optimization was established for spectral pretreatment. The optimal parameters (i.e., derivative order, number of smoothing points, and number of differential gaps) were (2, 9, 3) for alcohol, (1, 19, 5) for total sugar, (1, 17, 11) for total acid, and (1, 1, 1) for total phenol. The equidistant combination-partial least squares (EC-PLS) was used for large-scale wavelength screening. The wavelength step-by-step phase-out PLS (WSP-PLS) and exhaustive methods were used for secondary optimization. The final optimization models for the four indicators included 7, 10, 15, and 13 wavelengths located in the overtone or combination regions, respectively. In an independent validation, the root mean square errors, correlation coefficient for prediction (i.e., SEP and RP), and ratio of performance-to-deviation (RPD) were 0.41 v/v, 0.947, and 3.2 for alcohol; 1.48 g/L, 0.992, and 6.8 for total sugar; 0.68 g/L, 0.981, and 5.1 for total acid; and 0.181 g/L, 0.948, and 2.9 for total phenol. The results indicate high correlation, low error, and good overall prediction performance. Consequently, the established reagent-free NIR analytical models are important in the rapid and real-time quality detection of the wine fermentation process and finished products. The proposed wavelength models provide a valuable reference for designing small dedicated instruments.
RESUMO
Indirect (IBil), direct (DBil) and total (TBil) bilirubin are important clinical indicators of hepatobiliary diseases, which require rapid detection in diagnosis and treatment. IBil and DBil have a structural relationship with several macromolecules in hepatobiliary metabolism. Here, the rapid analysis models for bilirubin indicators using serum visible-near-infrared (Vis-NIR) spectroscopy were established. Norris derivative filter with optimisation was used for spectral pretreatment; the optimal parameters (derivative order, number of smoothing points, number of differential gaps) were (2, 15, 9) for IBil; (2, 13, 9) for DBil, respectively. Equidistant combination-partial least squares (EC-PLS) was used for large-scale wavelength screening. Wavelength step-by-step phase-out PLS (WSP-PLS) was used for secondary wavelength optimisation. The wavelength models of the optimal EC-WSP-PLS for IBil and DBil included 11 and 18 wavelengths, respectively. In independent validation, the root-mean-square errors and correlation coefficient for prediction (SEP, RP), and ratio of performance-to-deviation (RPD) were 0.90 µmol L-1, 0.975, and 4.4 for IBil; 0.71 µmol L-1, 0.955, and 3.3 for DBil, respectively. TBil was subjected to spectral analysis, and the summation of the prediction values of IBil and DBil was compared. The latter was obviously better, and SEP, RP, RPD were 0.82 µmol L-1, 0.990, 7.1, respectively. The results for IBil, DBil and TBil indicated high correlation, low error and good overall prediction ability and confirmed the feasibility of the simultaneous analysis of bilirubin indicators through reagent-free serum Vis-NIR spectroscopy. The proposed method is crucial for the rapid screening of large populations and the treatment of hepatobiliary diseases.
