色谱指纹图谱结合化学计量学用于3种乳香的鉴别和质量评价

A Holistic Strategy of Identification and Quality Evaluation of Frankincense by Chromatographic Fingerprint Combined with Chemometrics

目的提出一种中药鉴别和质量评价的整体策略,并遵循该策略建立乳香的HPLC指纹图谱分析方法。方法该策略包括5个步骤,步骤1为多品种收集,步骤2建立统一条件的色谱指纹图谱鉴别和含量测定分析法,步骤3借助对照品和液质联用法进行成分鉴别,步骤4使用多元统计分析法对中药进行真伪(或不同种)鉴别,步骤5采用相似度阈值评价结合含量测定区间值评价中药质量的优劣。结果 HPLC指纹图谱包含26个色谱峰,其中14个色谱峰进行了鉴别,数据进行了聚类热图分析、主成分分析、偏最小二乘判别分析和自组织映射人工神经网络等多元统计分析,并选择了支持向量机分类器用于模式识别,分别建立了3种药用乳香的共有模式,得出了11-羰基-β-乳香酸(KBA)和11-羰基-β-乙酰乳香酸(AKBA)的含量区间。结论本方法专属、准确,可用于精确区分和系统评价3种药用乳香。

OBJECTIVE To propose and establish a novel holistic strategy of identification and quality evaluation of frankincense by chromatographic fingerprint analysis. METHODS The strategy contained five steps. The first step was multi-species sample collection. The second was to establish fingerprint identification and assay under the same chromatographic conditions. The third was components identification by means of reference substances and LC-MS. The fourth was multivariate analysis for identification and classification of certified products and adulterants. The fifth was to evaluate TCMs using similarity threshold and content range criteria. RESULTS Twenty-six chromatographic peaks were separated and fourteen were identified. Furthermore,HCA heatmap analysis,principal component analysis,partial least squares discrimination,self-organizing map clustering,and support vector machine were used for pattern recognition. The common patterns for three species of frankincenses were established. The content ranges for KBA and AKBA were also calculated. CONCLUSION The method is specific and can be used to accurately identify and systematically evaluate medicinal frankincense.