Comprehensive two dimensional gas chromatography – Time of flight mass spectrometry (GC×GC-TOFMS) for the investigation of botanical origin of raw spirits

IF 5.4 2区医学 Q2 MATERIALS SCIENCE, BIOMATERIALS ACS Biomaterials Science & Engineering Pub Date : 2024-11-12 DOI:10.1016/j.foodchem.2024.142004

He Xi, Henryk H. Jeleń

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Abstract

Comprehensive two dimensional gas chromatography – time of flight mass spectrometry (GC × GC-TOFMS) with sample introduction using headspace solid phase microextraction (HS-SPME) was used for the botanical classification of raw spirits obtained from C3 (corn and sorghum) and C4 (rye, wheat and potato) plants. 45 spirit samples representing these raw materials (10 spirits produced from rye, corn, wheat and potato, and 5 from sorghum) were analyzed. Volatile compounds profiles were compared by PCA, and after removal of outliers samples were subjected to the classification model. OPLS-DA model was built (R²Y = 0.924 Q²Y = 0.895) that enabled clear separation of all tested spirits of different botanical origin. The model was validated with training and testing sets and 100 % correct assignment was achieved. GC × GC proved to be a method that not only can be used as a tool for botanic origin of raw spirits, but also provides detailed information of volatile fermentation by-products, characteristic for particular spirit.

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综合二维气相色谱-飞行时间质谱法（GC×GC-TOFMS）用于调查原酒的植物来源

采用综合二维气相色谱-飞行时间质谱法（GC × GC-TOFMS）和顶空固相微萃取法（HS-SPME）引入样品，对从 C3（玉米和高粱）和 C4（黑麦、小麦和马铃薯）植物中提取的原酒进行植物分类。分析了 45 个代表这些原料的烈性酒样品（10 个由黑麦、玉米、小麦和马铃薯酿造的烈性酒，5 个由高粱酿造的烈性酒）。通过 PCA 对挥发性化合物进行了比较，在去除异常值后，对样品进行了分类。建立的 OPLS-DA 模型（R2Y = 0.924 Q2Y = 0.895）能够明确区分所有测试的不同植物来源的白酒。该模型通过训练集和测试集进行了验证，正确率达到 100%。事实证明，气相色谱-气相色谱方法不仅可以用作检测原酒植物来源的工具，还能提供特定烈酒特有的挥发性发酵副产品的详细信息。

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来源期刊

ACS Biomaterials Science & Engineering Materials Science-Biomaterials

CiteScore

10.30

自引率

3.40%

发文量

413

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