HS/SPME-GC×GC-TOFMS结合化学计量学方法鉴别分析新会陈皮

HS/SPME-GC×GC-TOFMS Combined with Chemometric Methods for Differentiation of Xinhui Citri Reticulatae Pericarpium

为快速、无损鉴别新会陈皮,利用顶空固相微萃取-全二维气相色谱-飞行时间质谱(HS/SPME-GC×GC-TOFMS)对新会陈皮与其他产地陈皮的挥发性成分进行分析,并结合化学计量学方法找到新会陈皮的特征化合物。采用顶空固相微萃取对陈皮的挥发性组分进行富集浓缩,利用全二维气相色谱-飞行时间质谱对挥发性组分进行分析,获得8种不同产地的陈皮挥发性成分的全二维指纹谱图数据。利用Canvas软件获得样品挥发性成分的定性信息和相对峰面积,然后结合主成分分析(PCA)和正交偏最小二乘法判别分析(OPLS-DA)找出新会陈皮与其他产地陈皮的差异性化合物。结果表明:单个样品检测到化合物约500种,通过筛选得到新会陈皮中的102种共有组分,用以表征新会陈皮的挥发性成分,主要是萜烯类物质和醇类化合物,这些化合物共同形成了新会陈皮独特的香气特征和药理作用。利用主成分分析(PCA)和正交偏最小二乘法(OPLS-DA)进一步分析,达到鉴别新会陈皮与其他陈皮的目的,并得到新会陈皮与其他陈皮的13个潜在差异性化合物,而薄荷烯酮仅在新会陈皮中被检出,说明薄荷烯酮很有可能是新会陈皮特有的标志物。HS/SPME-GC×GC-TOFMS结合化学计量学方法能有效鉴别新会陈皮,可为新会陈皮药材的质量评价与鉴定提供参考依据,并为其他中药质量评价提供方法。

In order to identify Xinhui Citri Reticulatae Pericarpium rapidly and non-destructively,headspace solid-phase microextraction two-dimensional gas chromatography time-of-flight mass spectrometry(HS/SPME-GC×GC-TOFMS)combined with chemometrics was used to analyze the volatile components of Xinhui Citri Reticulatae Pericarpium and Citri Reticulatae Pericarpium from other habitats.The volatile components of Citri Reticulatae Pericarpium were enriched and concentrated by headspace solid-phase microextraction(HS-SPME).The volatile components were analyzed by two-dimensional gas chromatography time-of-flight mass spectrometry.The fingerprint chromatograms were used for distinguishing Xinhui Citri Reticulatae Pericarpium from different sources.Canvas software was used to obtain the qualitative information of the volatile components and the relative peak areas of the samples.Principal component analysis(PCA)and orthogonal partial least squares discrimination analysis(OPLS-DA)were used to differentiate the compounds between Xinhui Citri Reticulatae Pericarpium and others.The results showed that about 500 compounds were detected in a single sample,and 102 common components in Xinhui Citri Reticulatae Pericarpium were obtained through screening,which was used to characterize the volatile components Xinhui Citri Reticulatae Pericarpium.The common components were mainly terpenes and alcohols and it together formed the unique aroma characteristics and pharmacological effects of Xinhui Citri Reticulatae Pericarpium.Principal component analysis(PCA)and orthogonal partial least squares(OPLS-DA)were used to identify Xinhui Citri Reticulatae Pericarpium and other Citri Reticulatae Pericarpium,and 13 potential differential compounds between Xinhui Citri Reticulatae Pericarpium and other Citri Reticulatae Pericarpium were obtained.Moverever,menthylene ketone was only detected in Xinhui Pericarpium Citri Reticulatae.Overall,our results showed that HS/SPME-GC×GC-TOFMS combined with chemometrics is promising method for identifying Xinhui Citri Reticulatae Pericarpium,and proposed a new strategy to evaluate the quality ofother traditional Chinese medicines.