基于超高效液相色谱-四极杆-静电场轨道阱高分辨质谱法结合化学计量学鉴别新鲜和反复冻融牛肉

Identification of fresh and frozen-thawed beef based on ultra performance liquid chromatography-quadrupole-orbitrap high resolution mass spectrometry combined with chemometrics

中文关键词:  超高效液相色谱-四极杆-静电场轨道阱高分辨质谱法  化学计量学  牛肉  冻融

英文关键词:ultra performance liquid chromatography-quadrupole-orbitrap high resolution mass spectrometry  chemometrics  beef  frozen-thawed

中文摘要:

      目的 建立超高效液相色谱-四极杆-静电场轨道阱高分辨质谱法(ultra performance liquid chromatography-quadrupole-orbitrap high resolution mass spectrometry, UPLC-Q-Orbitrap HRMS)结合化学计量学鉴别新鲜和反复冻融牛肉的分析方法。方法 样本经过前处理后, 采用UPLC-Q-Orbitrap HRMS获得新鲜和反复冻融牛肉指纹图谱信息。运用SIMCA软件结合模式识别方法对数据进行分析, 建立新鲜和反复冻融牛肉的主成分分析(principal component analysis, PCA)模型和正交偏最小二乘-判别分析(orthogonal partial least squares-discriminant analysis, OPLS-DA)模型。结果 PCA模型选择了前10个主要成分, 解释了总方差(R2)的70.9%, 其预测能力(Q2)为52.1%, 结果表明PCA模型可以对新鲜和反复冻融牛肉进行有效区分。OPLS-DA模型中的R2、Q2均接近于1, 说明模型的预测能力及准确性较好。采用变量重要性因子(variable importance factor, VIP)筛选出冻融过程中11种可能的差异代谢物, 进一步进行结构确证, 确定了乳酸、烟酸和酪胺为生物标志物。结论 UPLC-Q-Orbitrap HRMS结合化学计量学的方法可以用于新鲜和反复冻融牛肉的有效鉴别。

英文摘要:

      Objective To establish an analytical method for fresh and frozen-thawed beef by ultra performance liquid chromatography-quadrupole-orbitrap high resolution mass spectrometry (UPLC-Q-Orbitrap HRMS) combined with chemometrics. Methods After pretreatment, UPLC-Q-Orbitrap HRMS was used to obtain fingerprint information of fresh and frozen-thawed beef. The SIMCA software combined with pattern recognition method was used to analyze the data, and the principal component analysis (PCA) model sand orthogonal partial least squares-discriminant analysis (OPLS-DA) model of fresh and frozen-thawed beef were established. Results The first 10 main components were selected in the PCA model, which explained 70.9% of the total variance (R2), and the prediction ability (Q2) was 52.1%. The results showed that the PCA model could effectively distinguish between fresh and frozen-thawed beef. R2 and Q2 in OPLS-DA model were both close to 1, indicating that the prediction ability and accuracy of the model were good. 11 kinds of possible differential metabolites during the frozen-thawed process were screened out using variable importance factor (VIP) for further structural confirmation, and lactic acid, nicotinic acid and tyramine were identified as biomarkers. Conclusion UPLC-Q-Orbitrap HRMS combined with chemometrics can be used to effectively identify fresh and frozen-thawed beef.