ChemPattern介绍.doc

国际文章 ChemPattern?谱蕴?先进化学计量学系统解决方案软件 Journal of Separation Science J Sep Sci.?2015 Feb;38(3):511-22. doi: 10.1002/jssc.201400971. Epub 2015 Jan 7. Global chemical profiling based quality evaluation approach of rhubarb using ultra performance liquid chromatography with tandem quadrupole time-of-flight mass spectrometry. Zhang L1,?Liu H,?Qin L,?Zhang Z,?Wang Q,?Zhang Q,?Lu Z,?Wei S,?Gao X,?Tu P. Author information 1School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, P. R. China; Science Experiment Center for Traditional Chinese Medicine, Beijing University of Chinese Medicine, Beijing, P. R. China. Abstract A global chemical profiling based quality evaluation approach using ultra performance liquid chromatography with tandem quadrupole time-of-flight mass spectrometry was developed for the quality evaluation of three rhubarb species, including Rheum palmatum L., Rheum tanguticum Maxim. ex Balf., and Rheum officinale Baill. Considering that comprehensive detection of chemical components is crucial for the global profile, a systemic column performance evaluation method was developed. Based on this, a Cortecs column was used to acquire the chemical profile, and?Chempatternsoftware was employed to conduct similarity evaluation and hierarchical cluster analysis. The results showed R. tanguticum could be differentiated from R. palmatum and R. officinale at the similarity value 0.65, but R. palmatum and R. officinale could not be distinguished effectively. Therefore, a common pattern based on three rhubarb species was developed to conduct the quality evaluation, and the similarity value 0.50 was set as an appropriate threshold to control the quality of rhubarb. A total of 88 common peaks were identified by their accurate mass and fragmentation, and partially verified by reference standards. Through the verification, the newly developed method could be successfully used for evaluating the holistic quality of rhubarb. It would provide a reference