Seoul Center, Korea Basic Science Institute, Seoul, Republic of Korea.
J Agric Food Chem. 2011 Aug 24;59(16):8806-15. doi: 10.1021/jf2016286. Epub 2011 Aug 2.
Angelica gigas obtained from different geographical regions was characterized using (1)H nuclear magnetic resonance (NMR) spectroscopy and ultraperformance liquid chromatography-mass spectrometry (UPLC-MS) followed by multivariate data analyses. Principal component analysis (PCA) and orthogonal partial least-squares-discriminant analysis (OPLS-DA) score plots from (1)H NMR and UPLC-MS data sets showed a clear distinction among A. gigas from three different regions in Korea. The major metabolites that contributed to the discrimination factor were primary metabolites including acetate, choline, citrate, 1,3-dimethylurate, fumarate, glucose, histamine, lactose, malate, N-acetylglutamate, succinate, and valine and secondary metabolites including decursin, decursinol, nodakenin, marmesin, 7-hydroxy-6-(2R-hydroxy-3-methylbut-3-ethyl)coumarin in A. gigas roots. The results demonstrate that (1)H NMR and UPLC-MS-based metabolic profiling coupled with chemometric analysis can be used to discriminate the geographical origins of various herbal medicines and to identify primary and secondary metabolites responsible for discrimination.
采用 1H 核磁共振（1H NMR）光谱和超高效液相色谱-质谱联用（UPLC-MS）技术，并结合多元数据分析方法，对来自不同地理区域的独活进行了表征。1H NMR 和 UPLC-MS 数据集的主成分分析（PCA）和正交偏最小二乘判别分析（OPLS-DA）得分图清楚地区分了韩国三个不同地区的独活。对判别因子有贡献的主要代谢物为包括乙酸盐、胆碱、柠檬酸、1,3-二甲基尿酸、富马酸盐、葡萄糖、组氨酸、乳糖、苹果酸盐、N-乙酰谷氨酸盐、琥珀酸盐和缬氨酸在内的初级代谢物，以及包括蛇床子素、蛇床子素甲、蛇床子甲素、花椒毒素、7-羟基-6-(2R-羟基-3-甲基丁-3-乙基)香豆素在内的次级代谢物。结果表明，基于 1H NMR 和 UPLC-MS 的代谢组学分析结合化学计量学分析可用于鉴别各种草药的地理来源，并鉴定出导致鉴别差异的主要和次要代谢物。
