Dataset Information

Comprehensive Classification and Regression Modeling of Wine Samples Using ¹H NMR Spectra.

ABSTRACT: Recently, ¹H NMR (nuclear magnetic resonance) spectroscopy was presented as a viable option for the quality assurance of foods and beverages, such as wine products. Here, a complex chemometric analysis of red and white wine samples was carried out based on their ¹H NMR spectra. Extreme gradient boosting (XGBoost) machine learning algorithm was applied for the wine variety classification with an iterative double cross-validation loop, developed during the present work. In the case of red wines, Cabernet Franc, Merlot and Blue Frankish samples were successfully classified. Three very common white wine varieties were selected and classified: Chardonnay, Sauvignon Blanc and Riesling. The models were robust and were validated against overfitting with iterative randomization tests. Moreover, four novel partial least-squares (PLS) regression models were constructed to predict the major quantitative parameters of the wines: density, total alcohol, total sugar and total SO₂ concentrations. All the models performed successfully, with R² values above 0.80 in almost every case, providing additional information about the wine samples for the quality control of the products. ¹H NMR spectra combined with chemometric modeling can be a good and reliable candidate for the replacement of the time-consuming traditional standards, not just in wine analysis, but also in other aspects of food science.

SUBMITTER: Baratossy G

PROVIDER: S-EPMC7824661 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Publications

Comprehensive Classification and Regression Modeling of Wine Samples Using 1H NMR Spectra.

Barátossy Gábor G Berinkeiné Donkó Mária M Csikorné Vásárhelyi Helga H Héberger Károly K Rácz Anita A

Foods (Basel, Switzerland) 20201230 1

Recently, 1H NMR (nuclear magnetic resonance) spectroscopy was presented as a viable option for the quality assurance of foods and beverages, such as wine products. Here, a complex chemometric analysis of red and white wine samples was carried out based on their 1H NMR spectra. Extreme gradient boosting (XGBoost) machine learning algorithm was applied for the wine variety classification with an iterative double cross-validation loop, developed during the present work. In th ...[more]

PMID: 33396655

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Project description:Motivation: Monitoring, assessment and prediction of environmental risks that chemicals pose demand rapid and accurate diagnostic assays. A variety of toxicological effects have been associated with explosive compounds TNT, RDX and HMX. One important goal of microarray experiments is to discover novel biomarker genes for quantitative phenotypic prediction. We have developed an earthworm microarray containing 15,208 unique oligo probes. Our objective was to identify biomarker genes that can be used to quantitatively predict earthworm tissue residues of the explosives compounds that they were exposed to and took in from the HMX-spiked soil. Results: We collected a large microarray gene expression and earthworm tissue residue dataset. First, differentially expressed genes were identified for each exposure duration (4, 14 and 28 days). These genes were used in multivariate regression modeling for HMX residue prediction. Eighteen different regression models were tested and compared. The best performing model was able to achieve very high prediction accuracies with R2 values of 0.715, 0.728 and 0.822 for 4 days, 14 days and 28 days exposures, separately. Conclusions: This study demonstrated that multivariate regression coupled with high throughput microarray gene expression was a promising approach to quantitative phenotypic prediction. Adult earthworms (Eisenia fetida) were exposed in soil spiked with HMX (0, 8, 16, 32, 64, or 128 mg/kg) for 4, 14 or 28 days. Each treatment originally had 10 replicate worms with all 10 worms survived at the end of exposure. Total RNA was isolated from the surviving worms. A total of 120 worm RNA samples were hybridized to a custom-designed oligo array using AgilentM-bM-^@M-^Ys one-color Low RNA Input Linear Amplification Kit. The array contains 15,208 non-redundant 60-mer probes, each targeting a unique E. fetida transcript. After hybridization and scanning, gene expression data were acquired using AgilentM-bM-^@M-^Ys Feature Extraction Software (v.9.1.3). The 120-array dataset consists of three exposure groups (4 day, 14 day and 28 day) with each group having the following 8 treatments: day 0 control, blank control, solvent control, 8, 16, 32, 64, and 128 mg HMX/g soil. Each treatment had 5 biological replicates (i.e., five individual worms).

Dataset Information

Comprehensive Classification and Regression Modeling of Wine Samples Using ¹H NMR Spectra.

Publications

Comprehensive Classification and Regression Modeling of Wine Samples Using <sup>1</sup>H NMR Spectra.

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