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基于顶空-气相色谱-离子迁移谱和多元统计分析解析不同产地烟草香气成分的差异

Deciphering the differences in aroma components of tobacco from different origins based on HS-GC-IMS and multivariate statistical analysis.

作者信息

Li Suxuan, Mao Ningyang, Chen Cong, Zhao Hui, Chen Xiaoyu, Wang Liusheng, Cui Fuyun, Feng Wenning, Wu Zhiyong

机构信息

Flavors and Fragrance Engineering and Technology Research Center of Henan Province, College of Tobacco Science, Henan Agricultural University, Zhengzhou, 450046, P. R. China.

Technology Center of China Tobacco Hebei Industrial Co., Ltd, Shijiazhuang 050051, China.

出版信息

Anal Methods. 2025 Jul 10;17(27):5736-5748. doi: 10.1039/d5ay00531k.


DOI:10.1039/d5ay00531k
PMID:40590198
Abstract

This study employed headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) technology combined with multivariate statistical analysis methods to analyze the flavor compounds in flue-cured tobacco from five different regions in China: Henan, Hunan, Yunnan, Chongqing, and Fujian. A total of 98 volatile aroma compounds were identified through HS-GC-IMS analysis, including esters, ketones, aldehydes, acids, alcohols, heterocyclic compounds, sulfur-containing compounds, other types of compounds, and 8 uncharacterized compounds. Principal Component Analysis (PCA) and Orthogonal Partial Least Squares Discriminant Analysis (OPLS-DA) were utilized to conduct dimensionality reduction and distinguish the samples, effectively recognizing differences in volatile compounds among tobacco leaves from various origins. A Random Forest (RF) classification model was constructed, and its reliability was validated through ROC (Receiver Operating Characteristic) analysis, achieving an AUC (Area Under the Curve) value of 0.980, which demonstrates exceptional predictive performance. PCA revealed distinct separations of tobacco leaf samples from different regions on the PCA score plot, and OPLS-DA analysis further validated these differences and confirmed the model's validity through permutation testing. Twenty key aroma compounds with VIP > 1.0 were screened by integrating OPLS-DA with the Random Forest classification model. These compounds showed significant differences in content among different samples, suggesting their potential as chemical markers for distinguishing the origin of flue-cured tobacco. This study not only provides a new method for identifying volatile compounds in tobacco but also offers novel insights into the geographical identification of flue-cured tobacco.

摘要

本研究采用顶空气相色谱-离子迁移谱(HS-GC-IMS)技术结合多元统计分析方法,对来自中国五个不同地区(河南、湖南、云南、重庆和福建)的烤烟中的风味化合物进行分析。通过HS-GC-IMS分析共鉴定出98种挥发性香气化合物,包括酯类、酮类、醛类、酸类、醇类、杂环化合物、含硫化合物、其他类型的化合物以及8种未鉴定的化合物。利用主成分分析(PCA)和正交偏最小二乘判别分析(OPLS-DA)进行降维和区分样本,有效识别了不同产地烟叶中挥发性化合物的差异。构建了随机森林(RF)分类模型,并通过ROC(受试者工作特征)分析验证了其可靠性,曲线下面积(AUC)值达到0.980,显示出优异的预测性能。PCA在PCA得分图上揭示了不同地区烟叶样品的明显分离,OPLS-DA分析进一步验证了这些差异,并通过排列检验确认了模型的有效性。通过将OPLS-DA与随机森林分类模型相结合,筛选出20种VIP>1.0的关键香气化合物。这些化合物在不同样品中的含量存在显著差异,表明它们有可能作为区分烤烟产地的化学标志物。本研究不仅为鉴定烟草中的挥发性化合物提供了一种新方法,也为烤烟的产地鉴别提供了新的见解。

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