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张华, 朱莹, 刘静, 叶远青, 汪祺, 李彦鹏, 张媛, 朱怀远, 廖惠云. 基于UPLC-Q-Orbitrap/HRMS结合监督学习非靶向分析国内外烟草提取物难挥发成分差异[J]. 烟草科技, 2025, 58(8): 1-18. DOI: 10.16135/j.issn1002-0861.2025.0051
引用本文: 张华, 朱莹, 刘静, 叶远青, 汪祺, 李彦鹏, 张媛, 朱怀远, 廖惠云. 基于UPLC-Q-Orbitrap/HRMS结合监督学习非靶向分析国内外烟草提取物难挥发成分差异[J]. 烟草科技, 2025, 58(8): 1-18. DOI: 10.16135/j.issn1002-0861.2025.0051
ZHANG Hua, ZHU Ying, LIU Jing, YE Yuanqing, WANG Qi, LI Yanpeng, ZHANG Yuan, ZHU Huaiyuan, LIAO Huiyun. Non-targeted analysis of non-volatile components in domestic and foreign tobacco extracts by supervised learning algorithms based on UPLC-Q-Orbitrap/HRMS[J]. Tobacco Science & Technology, 2025, 58(8): 1-18. DOI: 10.16135/j.issn1002-0861.2025.0051
Citation: ZHANG Hua, ZHU Ying, LIU Jing, YE Yuanqing, WANG Qi, LI Yanpeng, ZHANG Yuan, ZHU Huaiyuan, LIAO Huiyun. Non-targeted analysis of non-volatile components in domestic and foreign tobacco extracts by supervised learning algorithms based on UPLC-Q-Orbitrap/HRMS[J]. Tobacco Science & Technology, 2025, 58(8): 1-18. DOI: 10.16135/j.issn1002-0861.2025.0051

基于UPLC-Q-Orbitrap/HRMS结合监督学习非靶向分析国内外烟草提取物难挥发成分差异

Non-targeted analysis of non-volatile components in domestic and foreign tobacco extracts by supervised learning algorithms based on UPLC-Q-Orbitrap/HRMS

  • 摘要: 为客观评价国内外烟草提取物难挥发性成分,采用超高效液相色谱-四极杆轨道肼高分辨质谱仪(UPLC-Q-Orbitrap/HRMS)对典型烟草提取物样品难挥发性成分进行非靶向分析,并结合正交偏最小二乘判别分析(OPLS-DA)和支持向量机(SVM)两种监督学习算法构建模型,探究国内外烟草提取物难挥发性成分的差异并比较其对产地的预测能力。结果表明:①从烟草提取物中鉴定得到14类共167种难挥发性成分,其中,黄酮类、有机酸类和萜类化合物的数量居前列,而酯类化合物相对较少。②利用构建的OPLS-DA模型,筛选出26个特征成分(VIP > 1,且P < 0.05),其中,DL-脯氨酸、芸香苷等11个成分在国内样品中的含量显著高于国外样品;而D-(+)-色氨酸、5-羟甲基糠醛等15个成分的含量分布则相反。使用该模型对国内外烟草提取物进行鉴别溯源,对单一提取物样品和香基模块样品的预测准确度分别为100.0%和67.5%。③构建SVM模型并对国内外烟草提取物进行预测,对单一提取物样品溯源鉴别的准确度可达100.0%,且对香基模块样品的预测准确度可达75.0%,整体上略好于OPLS-DA模型的预测效果。本研究结果丰富了烟草提取物组分构成的分析手段,可对国内外烟草提取物的鉴别、产地溯源和调香提供技术参考。

     

    Abstract: To objectively evaluate the non-volatile components of domestic and foreign tobacco extracts, UPLC-Q-Orbitrap/HRMS technology was used to conduct a non-targeted analysis of these components in typical tobacco extract samples. Two supervised learning algorithms, orthogonal partial least squares discriminant analysis (OPLS-DA) and support vector machine (SVM), were used to construct models exploring the differences in the non-volatile components of domestic and foreign tobacco extracts. The predictive abilities of these models for leaf origin traceability were then compared. The results showed that: 1) A total of 167 non-volatile components were identified and classified into 14 compound categories from the tobacco extracts. The numbers of flavonoids, organic acids, and terpenoids were highest, while the number of esters was relatively low. 2) Utilizing the constructed OPLS-DA model, 26 characteristic components were screened (VIP > 1 and P < 0.05). Of these, the contents of 11 components, including DL-proline and rutin, were significantly higher in domestic samples than in foreign samples, while the contents of 15 components, such as D-(+)-tryptophan and 5-hydroxymethylfurfural, were significantly higher in foreign samples than in domestic samples. The model was used to identify and trace the domestic and foreign tobacco extracts. The prediction accuracy for single extract samples and flavor base modules was 100.0% and 67.5%, respectively. 3) An SVM prediction model was established, and the identification accuracy for the origin traceability of single extract samples reached 100.0%, while the prediction accuracy for flavor base modules reached 75.0%, which was slightly higher than that of the OPLS-DA model. This study provides new analytical methods for identifying the composition of tobacco extracts, and can be used as technical references for identifying and tracing the origin of domestic and foreign tobacco extracts, as well as for their flavoring.

     

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