biostudies-literatureZhang YNational Major Science and Technology Projects of ChinaNational Natural Science Foundation of ChinaNational Key Research and Development Program of China15546-15556https://www.ebi.ac.uk/biostudies/studies/S-EPMC9029087biostudies-literatureUnknown11(26)Gui Ling Ji (GLJ), an ancient reputable traditional Chinese medicine (TCM) formula prescription, has been applied for the treatment of oligospermia and asthenospermia in clinical practice. However, its inherent compounds have not yet been systematically elucidated, which hampers developing standards or guidelines for quality evaluation and even the understanding of pharmacological effects. In this study, an integrated approach has been established for comprehensive structural characterization of GLJ. Mass spectrometry datasets of GLJ and each of the single herb medicines in this prescription have been developed by dynamic exclusion fast data-dependent acquisition and high-definition data-independent acquisition modes on ultra-high-performance liquid chromatography coupled with travelling wRSC advancesAn integrated approach for structural characterization of Gui Ling Ji by traveling wave ion mobility mass spectrometry and molecular network.PMC9029087214722382017YFC17002002019ZX09201004-003-010815201080302019ZX09201005-007-003Zhang WTao JZhang YLei HYuan WYe JfalseAn integrated approach for structural characterization of Gui Ling Ji by traveling wave ion mobility mass spectrometry and molecular network.Gui Ling Ji (GLJ), an ancient reputable traditional Chinese medicine (TCM) formula prescription, has been applied for the treatment of oligospermia and asthenospermia in clinical practice. However, its inherent compounds have not yet been systematically elucidated, which hampers developing standards or guidelines for quality evaluation and even the understanding of pharmacological effects. In this study, an integrated approach has been established for comprehensive structural characterization of GLJ. Mass spectrometry datasets of GLJ and each of the single herb medicines in this prescription have been developed by dynamic exclusion fast data-dependent acquisition and high-definition data-independent acquisition modes on ultra-high-performance liquid chromatography coupled with travelling w2021-01-01T00:00:00Z2021 Apr2025-04-25T23:00:15.091Z2025-04-06T09:12:50.556ZS-EPMC90290873548118010.1039/d1ra01834e