global profiling and rapid matching of natural products using diagnostic product ion network and in silico analogue data.全球天然产物分析和快速匹配使用诊断产品离子网络和计算机模拟d.pdf

Journal of Chromatography A, 1456 (2016) 187–195 Contents lists available at ScienceDirect Journal of Chromatography A j o u r n a l h o me p a ge : w w w. elsev /locate/chro ma Global profiling and rapid matching of natural products using diagnostic product ion network and in silico analogue database: Gastrodia elata as a case study Chang-Jiang-Sheng Lai a , Liangping Zha a , Da-Hui Liu b , Liping Kang a , Xiaojing Ma a , Zhi-Lai Zhan a , Tie-Gui Nan a , Jian Yang a , Fajie Li a , Yuan Yuan a,∗ , Lu-Qi Huang a,∗ a National Resource Centerfor Chinese Materia Medica, China Academy of Chinese Medical Sciences, State Key Laboratory Breeding Base of Dao-di Herbs, Beijng, 100700, PR China b Institute of Medicinal Plants, Yunnan Academy of Agriculture Science, Kunming, 650231, PR China a r t i c l e i n f o a b s t r a c t Article history: Rapid discovery of novel compounds of a traditional herbal medicine is of vital significance for pharma- Received 31 March 2016 ceutical industry and plant metabolic pathway analysis. However, discovery of unknown or trace natural Received in revised form 29 May 2016 products is an ongoing challenge. This study presents a universal targeted data-independent acquisition Accepted 3 June 2016 and mining strategy to globally profile and effectively match novel natural product analogues from an Available online 4 June 2016 herbal extract. The famous medical plant Gastrodia elata was selected as an example. This strategy con- sists of three steps: (i) acq