基于UPLC-Q Exactive Orbitrap-MS的不同产地半枝莲药材差异分析

The Differential Analysis of Scutellaria barbata D.Don from Different Areas Based on UPLC-Q Exactive Orbitrap-MS

目的采用超高效液相色谱-四极杆-静电场轨道阱高分辨质谱(UPLC-Q Exactive Orbitrap-MS)技术,结合多元统计分析半枝莲药材不同产地的差异代谢物,为分析影响药材质量的指标控制提供依据。方法采集不同产地半枝莲质谱数据,以热图Pearson聚类、主成分分析(Principal components analysis,PCA)、偏最小二乘法判别分析(Partial least squares discriminant analysis,PLS-DA)等多元统计分析手段,确定不同产地半枝莲药材的差异成分。结果通过数据库比对共鉴别39个化合物,聚类热图结果表明21批样品可以分为5类,且在31个化合物上存在明显差异,PCA结果分析得到3个主成分可以实现不同产地半枝莲的区分,累积解释率为93.68%,其中野黄芩苷对主成分1影响较大,黄芩苷、芹菜素对主成分2影响较大。PLS-DA可以实现5个产地样本的分离,通过特征值大于1,得到关键差异化合物与PCA结果一致。结论所建立的方法能用于不同产地半枝莲药材差异分析及质量评价。

Objective To analyze the differential metabolites of Scutellaria barbata D.Don from different areas by ultrahigh performance liquid chromatography coupled with hybrid quadrupole-orbitrap mass(UPLC-Q Exactive Orbitrap-MS),combined with multivariate statistical analysis,it aimed to provide basis for the quality control.Methods Mass data of Scutellaria barbata D.Don from different areas were collected,and the differential components of Scutellaria barbata D.Don from different areas were determined by multivariate statistical analysis methods such as heat map Pearson clustering,principal component analysis(PCA)and partial least squares discriminant analysis(PLS-DA).Results A total of 39 compounds were identified by database alignment.The results of cluster heat map showed that 21 batches of samples could be divided into 5 categories,and there were significant differences in 31 compounds.The results of PCA showed that the three principal components could be used to distinguish the area of Scutellaria barbata D.Don,and the cumulative interpretation rate was 93.68%.Among them,scutellarin had a great impact on principal component 1,while baicalin and apigenin had a great effect on principal component 2.PLS-DA can realize the separation of samples from 5 areas through the eigenvalue which was greater than 1,and the results of key differential compounds were consistent with those of PCA.Conclusion The established method can be used for the differential analysis and quality evaluation of Scutellaria barbata D.Don from different areas.