Region of interest selection in heterogeneous digital image: Wine age prediction by comprehensive two-dimensional gas chromatography.

This study integrates genetic algorithm (GA) with partial least squares regression (PLSR) and various variable selection methods to identify impactful regions of interest (ROI) in heterogeneous 2D chromatogram images for predicting wine age. As wine quality and aroma evolve over time, transitioning from youthful fruitiness to mature, complex flavors, which leads to alterations in the composition of essential aroma-contributing compounds. Chromatograms are segmented into subimages, and the GA-PLSR algorithm optimizes combinations based on grayscale, red-green-blue (RGB), and hue-saturation-value (HSV) histograms. The selected subimage histograms are further refined through interval selection, highlighting the compounds with the most significant influence on wine aging. Experimental validation involving 38 wine samples demonstrates the effectiveness of this approach. Cross-validation reduces the PLS model error from 2.8 to 2.4 years within a 10 × 10 subset, and during prediction, the error decreases from 2.5 to 2.3 years. The study presents a novel approach utilizing the selection of ROI for efficient processing of 2D chromatograms focusing on predicting wine age.

Second-order calibration high-resolution continuum source graphite furnace molecular absorption spectrometry-based determination of bromine and fluorine.

In this study, we report the simultaneous determination of bromine and fluorine using Second-Order Calibration High-Resolution Continuum Source Graphite Furnace Molecular Absorption Spectrometry (HR CS MAS). The instrumental data acquired correspond to the time versus wavelength matrix per sample that were analyzed using Parallel Factor Analysis (PARAFAC), along with Unfold and N-way Partial Least Squares combined with a post-calibration step known as Residual Bilinearization (U and N PLS/RBL). Despite the significant difference in sensitivity between bromine and fluorine, all approaches provided reasonably accurate results when predicting both analytes in synthetic mixtures within a controlled environment. The relative prediction error (REP) values for bromine were 29.8 % (PARAFAC), 23.6 % (N-PLS/RBL), and 13.1 % (U-PLS/RBL), while for fluorine, the REP values were 3.4 % (PARAFAC), 3.5 % (N-PLS/RBL), and 3.2 % (U-PLS/RBL). When applying this approach to predict unknown samples, a comparison was made between the estimated nominal concentrations of fluorine and bromine obtained using either a reference method or based on labeled values or spiked mass, and those obtained using the proposed method. It was observed that PARAFAC was unable to predict the samples accurately, whereas the REP values for the prediction of bromine and fluorine using N-PLS/RBL and U-PLS/RBL methods were 19.3 %/19.2 % and 13.6 %/13.1 %, respectively.

A new highly selective colorimetric Schiff base chemosensor for determining the copper content in artisanal cachaças.

This work demonstrated the feasibility of applying the Schiff base 5-bromo-2-salicyl-beta-alanine as a colorimetric chemosensor for the spectrophotometric quantification of the copper content in artisanal cachaças. For this, the experimental conditions were optimized to obtain an efficient, sensitive, reversible, and highly selective chemosensor to Cu2+ ions. The complex stoichiometry was 1:1, with a formation constant of 5.82 × 102 L mol-1 and molar absorptivity of 5.82 × 103 mol L-1 cm-1. Then, a spectrophotometric analytical method was developed and validated according to the Brazilian legislation. The linearity of the analytical curve was demonstrated by ANOVA, at a confidence level of 95%. The limits of detection and quantification were 0.0659 and 0.200 mg L-1, respectively. The coefficients of variation for both the intra- and inter-day precisions were lower than 3.83%, and the accuracy presented a mean recovery of 100.55 ±â€¯2.87%. The absence of a matrix effect was confirmed by the standard addition method, and the copper content in three artisanal cachaças from different geographical origins was estimated as lower than 2.93 mg L-1. This result was in accordance with the Brazilian legislation but reinforces the need to carry out stricter quality control to achieve exportation standards. Therefore, the proposed method can be considered a simple, selective, linear, precise, and accurate tool that involves only a simple complexation reaction through the addition of the chemosensor solution in a buffered medium. As a consequence, the simplicity, practicality, rapidity, and low cost of synthesis of the proposed Schiff base chemosensor are highlighted.