Department of Oriental Pharmaceutical Science, College of Pharmacy, Kyung Hee University, Seoul 130-701, Republic of Korea.
Phytochem Anal. 2012 Sep-Oct;23(5):508-12. doi: 10.1002/pca.2348. Epub 2012 Jan 23.
It needs many years of special training to gain expertise on the organoleptic classification of botanical raw materials and, even for those experts, discrimination among Umbelliferae medicinal herbs remains an intricate challenge due to their morphological similarity.
To develop a new chemometric classification method using a direct analysis in real time-time of flight-mass spectrometry (DART-TOF-MS) fingerprinting for Umbelliferae medicinal herbs and to provide a platform for its application to the discrimination of other herbal medicines.
Angelica tenuissima, Angelica gigas, Angelica dahurica and Cnidium officinale were chosen for this study and ten samples of each species were purchased from various Korean markets. DART-TOF-MS was employed on powdered raw materials to obtain a chemical fingerprint of each sample and the orthogonal partial-least squares method in discriminant analysis (OPLS-DA) was used for multivariate analysis.
All samples of collected species were successfully discriminated from each other according to their characteristic DART-TOF-MS fingerprint. Decursin (or decursinol angelate) and byakangelicol were identified as marker molecules for Angelica gigas and A. dahurica, respectively. Using the OPLS method for discriminant analysis, Angelica tenuissima and Cnidium officinale were clearly separated into two groups. Angelica tenuissima was characterised by the presence of ligustilide and unidentified molecular ions of m/z 239 and 283, while senkyunolide A together with signals with m/z 387 and 389 were the marker compounds for Cnidium officinale.
Elaborating with chemoinformatics, DART-TOF-MS fingerprinting with chemoinformatic tools results in a powerful method for the classification of morphologically similar Umbelliferae medicinal herbs and quality control of medicinal herbal products, including the extracts of these crude drugs.
要获得对植物原料感官分类的专业知识，需要多年的特殊培训，即使对于那些专家来说，由于伞形科草药的形态相似，对其进行鉴别仍然是一个复杂的挑战。
开发一种新的化学计量学分类方法，使用实时飞行时间-质谱（DART-TOF-MS）指纹图谱直接分析对伞形科草药进行分析，并为其在其他草药鉴别中的应用提供一个平台。
选择当归、独活、白芷和蛇床子进行本研究，从韩国各地的各种市场购买每种植物的十种样本。将粉末状原料进行 DART-TOF-MS 分析，获得每个样品的化学指纹图谱，并采用正交偏最小二乘法判别分析（OPLS-DA）进行多变量分析。
根据特征 DART-TOF-MS 指纹，成功地将采集到的所有物种的样本彼此区分开来。当归醇（或当归醇当归酸酯）和比克白芷素被鉴定为独活和白芷的标记分子。使用 OPLS 判别分析方法，当归和蛇床子明显分为两组。当归的特征是存在藁本内酯和未知的 m/z 239 和 283 的分子离子，而川芎嗪 A 与 m/z 387 和 389 的信号则是蛇床子的标记化合物。
通过化学信息学方法对 DART-TOF-MS 指纹图谱进行分析，可以对形态相似的伞形科草药进行分类，并对草药产品（包括这些原料药的提取物）进行质量控制。
