ABSTRACT
Xuebijing (XBJ) Injection is a reputable patent Chinese medicine widely used to cure sepsis, among the Chinese ″Three Medicines and Three Prescriptions″ solution to fight against COVID-19. We were aimed to achieve the comprehensive multicomponent characterization from the single drugs to traditional Chinese medicine (TCM) formula, by integrating powerful data acquisition and the in-house MS2 spectral database searching. By ultra-high performance liquid chromatography/ion mobility-quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS), a hybrid scan approach (HDMSE-HDDDA) was developed, while the HDMSE data for five component drugs and 56 reference compounds were acquired and processed to establish an in-house MS2 spectral database of XBJ. Good resolution of the XBJ components was accomplished on a Zorbax Eclipse Plus C18 column within 24 min, while a fit-for-purpose HDMSE-HDDDA approach was elaborated in two ionization modes for enhanced MS2 data acquisition. XBJ MS2 spectral library was thus established on the UNIFITM platform involving rich structure-related information for the chemicals from five component drugs. We could identify or tentatively characterize 294 components from XBJ, involving 81 flavonoids, 51 terpenoids, 42 phthalides, 40 organic acids, 13 phenylpropanoids, seven phenanthrenequinones, six alkaloids, and 54 others. In contrast to the application of conventional MS1 library, this newly established strategy could demonstrate superiority in the accuracy of identification results and the characterization of isomers, due to the more restricted filtering/matching criteria. Conclusively, the integration of the HDMSE-HDDDA hybrid scan approach and the in-house MS2 spectral database can favor the efficient and more reliable multicomponent characterization from single drugs to the TCM formula. © 2022 The Author(s)
ABSTRACT
During the semester 2 0 2 0 , the COVID-1 9 pandemic has become a global health issue and impact on education. Many institutions abruptly transitioned their courses from face-to-face instruction to distance learning. This prompts us to optimize the teaching strategies for chemistry courses during online teaching mode. In particular, distance learning is not easy to engage student focusing on a difficult concept, especially organic chemistry. Therefore, the researchers have developed a new interactive 3D game on the web in augmented reality (AR) with a tutorial namely ISOCHEM, which is used as a door engaging activity for the online flipped classroom. This game could enhance the students' interests in isomers of organic compounds. Not only the high-school students, the first-year undergraduate students can also learn either in person or in group activity. ISOCHEM has two levels in which the players are requesting to respond the correct answers for guaranteeing the passing into the next level. Level 1 is matched with the structures of isomers, while Level 2 is relevant to the construction of molecular model sets in learning of structures and spatial orientations of organic molecules/compounds via building a molecular model. To gain more challenges, students have to show the molecular structure in a ball-and-stick model verified by the app. Moreover, ISOCHEM has tutorials consisted of basic isomer concepts, which provide the infographic and AR setups that allow students to learn by their own pace prior starting a game. The work presented herein could enhance students' comprehensive learnings and understandings through the individualized and self-directed learning experiences.