基于核磁共振和化学计量学鉴别啤酒类别

Identification of beer categories based on nuclear magnetic resonance and chemometric

中文关键词:  核磁共振  精酿啤酒  工业啤酒  差异代谢物  真实性

英文关键词:nuclear magnetic resonance  craft beer  industrial beer  differential metabolite  authenticity

中文摘要:

      目的 对精酿啤酒和工业啤酒进行判别并筛选两者的差异代谢物。方法 利用Bruker Avance III HD 400 MHz核磁共振波谱仪得到23个精酿啤酒和21个工业啤酒样品的核磁共振氢谱。对氢谱数据的分段积分建立主成分分析、正交偏最小二乘法判别模型进行数据处理和评估。利用代谢组学方法筛选差异代谢物并进行验证。结果 构建的无监督的主成分分析和有监督的正交偏最小二乘法判别分析可视化结果清晰地展现了组内相似性和组间差异。比较脂肪族区域、碳水化合物区域和芳香族区域的单独预测效果, 脂肪族区域对分类起关键作用(R2Y=0.931 P<0.001, Q2=0.858 P<0.001)。同时利用代谢组学方法筛选并验证了没食子酸、L-色氨酸、2’-脱氧鸟苷和L-酪氨酸为主要差异代谢物。结论 精酿啤酒和工业啤酒间存在差异, 能够通过核磁共振和化学计量学进行鉴别, 且脂肪族区是区分两者的重要区域。主要差异代谢物为没食子酸、L-色氨酸、2’-脱氧鸟苷和L-酪氨酸。

英文摘要:

      Objective To distinguish craft beer from industrial beer, and screen their differential metabolites. Methods The nuclear magnetic resonance hydrogen spectra of 23 craft beer and 21 industrial beer samples were obtained by Bruker Avance III HD 400 MHz nuclear magnetic resonance spectrometer. The piecewise integration of hydrogen spectrum data was carried out, and the discriminant model of principal component analysis and orthogonal partial least square method was established for data processing and evaluation. The differential metabolites were screened and verified by metabonomics. Results The visualized results of the constructed unsupervised principal component analysis and supervised orthogonal partial least square discriminant analysis clearly demonstrated the intra-group similarity and inter-group differences. The separate prediction effects of aliphatic region, carbohydrate region and aromatic region were compared. The aliphatic region played a key role in classification (R2Y=0.931 P<0.001, Q2=0.858 P<0.001). At the same time, gallic acid, L-tryptophan, 2’-deoxyguanosine and L-tyrosine were selected and verified by metabolomics method as the main differential metabolites. Conclusion There are differences between craft beer and industrial beer, which can be identified by nuclear magnetic resonance and chemometrics, and the aliphatic region is an important area to distinguish the two types. The main differential metabolites are gallic acid, L-tryptophan, 2’-deoxyguanosine and L-tyrosine.