Koljančić Nemanja, Gomes Adriano A, Špánik Ivan
Institute of Analytical Chemistry, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Bratislava, Slovakia.
Instituto de Química, Universidade Federal do Rio Grande do Sul, Avenida Bento Gonçalves, Porto Alegre, Brazil.
J Sep Sci. 2023 Oct;46(19):e2300249. doi: 10.1002/jssc.202300249. Epub 2023 Jul 27.
One of the most effective methods for gaining insight into the composition of trace-level volatile organic characteristics of wine products is through the use of a comprehensive two-dimensional gas chromatography-high resolution mass spectrometry (GC × GC-HRMS) technique. The vast amount of data generated by this method, however, can often be overwhelming requiring exhaustive and time-consuming analysis to identify significant statistical characteristics. The use of advanced chemometric software can achieve the same or even higher efficiency. This study aimed to identify differences based on geographical locations by analyzing the volatile organic compounds in the composition of botrytized wines from Slovakia, Hungary, France, and Austria. The volatile organic compounds were extracted by solid-phase microextraction and analyzed using GC × GC-HRMS. The data obtained from the analysis underwent Fisher-ratio (F-ratio) tile-based analysis to identify statistically significant differences. Principal component analysis demonstrated a significant distinction between wine samples based on geographical location, using only 10 statistically significant features with the highest F-ratio. In the samples, the following compounds were analyzed: methyl-octadecanoate, 2-cyanophenyl-β-phenylpropionate, α-ionone, n-octanoic acid, 1,2-dihydro-1,1,6-trimethyl-naphthalene, methyl-hexadecanoate, ethyl-pentadecanoate, ethyl-decanoate, and γ-nonalactone. These, all play an important role in cluster pattern observed on principal component analysis results. Additionally, hierarchical cluster analysis confirmed this.
深入了解葡萄酒产品痕量挥发性有机成分的最有效方法之一是使用全二维气相色谱-高分辨率质谱联用（GC×GC-HRMS）技术。然而，该方法产生的大量数据往往令人应接不暇，需要进行详尽且耗时的分析才能识别出显著的统计特征。使用先进的化学计量软件可以实现相同甚至更高的效率。本研究旨在通过分析来自斯洛伐克、匈牙利、法国和奥地利的贵腐葡萄酒成分中的挥发性有机化合物，来确定基于地理位置的差异。挥发性有机化合物通过固相微萃取进行提取，并使用GC×GC-HRMS进行分析。从分析中获得的数据经过基于费希尔比率（F比率）图块的分析，以识别具有统计学意义的差异。主成分分析表明，仅使用10个具有最高F比率的统计学显著特征，葡萄酒样品之间就存在基于地理位置的显著差异。在这些样品中，分析了以下化合物：甲基十八烷酸酯、2-氰基苯基-β-苯基丙酸酯、α-紫罗兰酮、正辛酸、1,2-二氢-1,1,6-三甲基萘、甲基十六烷酸酯、乙基十五烷酸酯、乙基癸酸酯和γ-壬内酯。这些化合物在主成分分析结果中观察到的聚类模式中都起着重要作用。此外，层次聚类分析也证实了这一点。
