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光谱数据预处理对通过光谱法评估红酒年份的影响。

The impact of spectral data pre-processing on the assessment of red wine vintage through spectroscopic methods.

作者信息

Tsagkaris Aristeidis S, Kalogiouri Natasa, Tokarova Viola, Hajslova Jana

机构信息

Department of Food Analysis and Nutrition, Faculty of Food and Biochemical Technology, University of Chemistry and Technology Prague, Prague, Czech Republic.

Laboratory of Analytical Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, Thessaloniki, Greece.

出版信息

J Sci Food Agric. 2025 Aug 30;105(11):5986-5998. doi: 10.1002/jsfa.14351. Epub 2025 May 12.

Abstract

BACKGROUND

Red wine is a common target of fraudulent acts considering its high market value and popularity. Although there has been much effort to assess the geographical and varietal origin of wine, this is not the case for wine vintage. Vintage is a crucial parameter for the market price, especially in the case of reputable wines. Considering the season-to-season variations affecting wine quality and the ever-occurring unstable climatological conditions due to climate change, developing analytical strategies to accurately assess wine vintage is topical and of high interest.

RESULTS

In this study, we successfully employed ultraviolet-visible spectroscopy, fluorescence spectroscopy and mid-infrared spectroscopy to identify the vintage of a protected designation of origin red wine produced during four different vintages (n = 36). Class-based clustering and great discriminatory performance was achieved for the majority of the developed multivariate models and the impact of the applied spectral pre-processing was significant. Importantly, the tested scatter correction methods resulted in the best cross-validation parameters (goodness of fit, RY > 0.9 and goodness of prediction, QY > 0.8) with calculated recognition and prediction abilities in the range 77-100% and 65-96%, respectively, when using partial least squares discriminant analysis. In addition, in the case of fluorescence spectroscopy, a batch effect was revealed, which was compensated by the spectral pre-processing methods. Spectral feature selection was performed in all cases to use only the analytically important spectral signals and omit model overfitting.

CONCLUSIONS

The developed method is simple, cost-efficient and non-destructive, indicating its high potential for industrial applications as a rapid screening tool. © 2025 The Author(s). Journal of the Science of Food and Agriculture published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.

摘要

背景

鉴于红酒的高市场价值和受欢迎程度,它是欺诈行为的常见目标。尽管在评估葡萄酒的地理和品种来源方面已做出诸多努力,但在葡萄酒年份鉴定方面却并非如此。年份是市场价格的关键参数,尤其是对于知名葡萄酒而言。考虑到影响葡萄酒品质的季节变化以及气候变化导致的气候条件不稳定,开发准确评估葡萄酒年份的分析策略是热门且备受关注的。

结果

在本研究中,我们成功运用紫外可见光谱、荧光光谱和中红外光谱来鉴定在四个不同年份生产的受保护原产地命名红酒的年份(n = 36)。对于大多数开发的多变量模型,实现了基于类别的聚类和出色的判别性能,并且所应用的光谱预处理的影响显著。重要的是,当使用偏最小二乘判别分析时,经过测试的散射校正方法产生了最佳的交叉验证参数(拟合优度,RY > 0.9;预测优度,QY > 0.8),计算得出的识别能力和预测能力分别在77 - 100%和65 - 96%的范围内。此外,在荧光光谱的情况下,揭示了批次效应,通过光谱预处理方法对其进行了补偿。在所有情况下都进行了光谱特征选择,以仅使用分析上重要的光谱信号并避免模型过度拟合。

结论

所开发的方法简单、经济高效且无损,表明其作为快速筛选工具在工业应用中具有很高的潜力。© 2025作者。《食品与农业科学杂志》由约翰·威利父子有限公司代表化学工业协会出版。

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