Combining multiple acquisition modes and computational data annotation for structural characterization in traditional Chinese medicine: Miao Nationality medicine Qijiao Shengbai Capsule as a case study.

ABSTRACT: Qijiao Shengbai Capsule (QSC) is a reputable Miao Nationality medicine used for treating leukopenia, but its chemical composition has not yet been elucidated. We herein present a strategy, by integrating multiple data acquisition, computational data annotation and processing methods to visualize and identify the complicated constituents in QSC based on ultra-high-performance liquid chromatography coupled with traveling wave ion mobility quadrupole time-of-flight mass spectrometry (UPLC-TWIMS-QTOF-MS). The multiple data acquisition modes, including data-independent mass spectrometry^Energy (MS^E), data-independent high-definition mass spectrometry^Energy (HDMS^E), and fast data-dependent acquisition (fast-DDA), in both positive and negative ion modes,

SUBMITTER: Ma C 

PROVIDER: S-EPMC9520537 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature