A machine learning-based nuclear magnetic resonance profiling model to authenticate ’Jerez-Xérès-Sherry’ wines

Jaime Hiniesta-Valero, Alejandra Guerra-Castellano, Andrea Fernández-Veloso, Miguel A. De la Rosa, Irene Díaz-Moreno
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Abstract

Traditionally, wine quality and certification have been assessed through sensory analysis by trained tasters. However, this method has the limitation of relying on highly specialized individuals who are typically trained to evaluate only specific types of products, such as those associated with a particular Denomination of Origin (D.O.), etc. While tasters can often identify instances of fraud, they are generally unable to pinpoint its origins or explain the mechanisms behind it.
On the other hand, classical biochemistry has made significant progress in understanding various aspects of winemaking. However, it has yet to identify the specific metabolites responsible for the unique characteristics of wines, particularly those influenced by complex variables involving multiple compounds, such as geographical differences between regions or vineyards. The concept of the “Terroir fingerprint” has emerged as a novel approach to wine certification. The concept refers to the unique characteristics imparted to a wine by its geography, climate, and aging process. Nuclear Magnetic Resonance (NMR) technology plays a pivotal role in establishing this “Terroir fingerprint” because it enables precise identification, quantification, and differentiation of the compounds present in wine. NMR provides a highly reproducible and specific method for certification. This work introduces an innovative project that combines NMR technology with Artificial Intelligence to create a profiling model for certifying the authenticity and quality of ‘Jerez-Xérès-Sherry’ wines.

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基于机器学习的核磁共振分析模型,用于鉴定“赫雷斯- x -雪利酒”葡萄酒
传统上,葡萄酒的质量和认证是通过训练有素的品酒师的感官分析来评估的。然而,这种方法的局限性在于依赖高度专业化的个人,这些人通常只接受过评估特定类型产品的培训,例如与特定原产地名称(D.O.)相关的产品等。虽然品尝者通常可以识别出欺诈的实例,但他们通常无法确定其来源或解释其背后的机制。另一方面,经典生物化学在理解酿酒的各个方面取得了重大进展。然而,它还没有确定导致葡萄酒独特特征的特定代谢物,特别是那些受涉及多种化合物的复杂变量影响的代谢物,例如地区或葡萄园之间的地理差异。“风土指纹”的概念已经成为葡萄酒认证的一种新方法。这个概念指的是地理、气候和陈酿过程赋予葡萄酒的独特特征。核磁共振(NMR)技术在建立这种“风土指纹”中起着关键作用,因为它可以精确地识别、量化和区分葡萄酒中存在的化合物。NMR提供了一种高度可重复性和特异性的认证方法。这项工作介绍了一个创新的项目,将核磁共振技术与人工智能相结合,创建了一个分析模型,用于认证“赫雷斯- x -雪利酒”的真实性和质量。
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来源期刊
CiteScore
8.40
自引率
11.40%
发文量
1364
审稿时长
40 days
期刊介绍: Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (SAA) is an interdisciplinary journal which spans from basic to applied aspects of optical spectroscopy in chemistry, medicine, biology, and materials science. The journal publishes original scientific papers that feature high-quality spectroscopic data and analysis. From the broad range of optical spectroscopies, the emphasis is on electronic, vibrational or rotational spectra of molecules, rather than on spectroscopy based on magnetic moments. Criteria for publication in SAA are novelty, uniqueness, and outstanding quality. Routine applications of spectroscopic techniques and computational methods are not appropriate. Topics of particular interest of Spectrochimica Acta Part A include, but are not limited to: Spectroscopy and dynamics of bioanalytical, biomedical, environmental, and atmospheric sciences, Novel experimental techniques or instrumentation for molecular spectroscopy, Novel theoretical and computational methods, Novel applications in photochemistry and photobiology, Novel interpretational approaches as well as advances in data analysis based on electronic or vibrational spectroscopy.
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