2026-10-14T08:18:04Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34057286 2026-10-02T16:08:59Z category_4 category_7 category_21 category_272 category_45 category_46 category_734 category_931 category_64 category_133 portal_63 item_type_3 month_year_10_2026

From Single Injection to Dual Insights: Integrating EAD and CID Acquisition for Spectral Library Generation and EAD–CID Spectral Matching Lisa Panzenboeck (14008349) Christina Brenner (23989610) Veronika Fitz (13109475) Mingxun Wang (1327497) Patrick Mueller (4095661) Evelyn Rampler (1471309) Yasin El Abiead (5200883) Gunda Koellensperger (1473001) Biochemistry Medicine Biotechnology Environmental Sciences not elsewhere classified Sociology Immunology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Cancer Plant Biology spectral library generation silico annotation tools facilitate metabolite annotation efficient library generation 45 steroid standards fragmentation energies within based acquisition strategy energy collisional dissociation ms parameter optimization utilize public ms resolution targeted ms targeted analysis public libraries fragmentation rules induced dissociation activated dissociation cid acquisition ms spectra ms libraries comprehensive ms workflow via workflow supports wide range single injection significant progress raw data made toward important role human health focused mainly flow injection dual insights biological studies acquires electron Mass spectral MS/MS libraries are essential in nontargeted metabolomics as they facilitate metabolite annotation and provide the basis for in silico annotation tools and fragmentation rules. While significant progress has been made toward more comprehensive MS/MS libraries, those efforts have focused mainly on collision-induced dissociation (CID)- and higher-energy collisional dissociation (HCD)-based approaches. In this work, we introduce a flow injection-high-resolution targeted MS/MS-based acquisition strategy that acquires electron-activated dissociation (EAD) and CID across a wide range of fragmentation energies within a single injection. The workflow supports both nontargeted and targeted analysis, through efficient library generation and MS/MS parameter optimization, respectively. We apply the workflow via a set of 45 steroid standards, known for their important role in human health, disease, and doping, expanding the coverage of public libraries for both CID and EAD. Finally, we utilize public MS/MS libraries and raw data to reveal that EAD MS/MS spectra can, to some extent, be annotated via existing MS/MS libraries, governed by CID and HCD, and show that the acquired CID library enables novel annotations in publicly available clinical data, demonstrating its utility for biological studies. 2026-10-02T00:00:00Z Dataset Dataset 10.1021/acs.analchem.6c01204.s003 https://figshare.com/articles/dataset/From_Single_Injection_to_Dual_Insights_Integrating_EAD_and_CID_Acquisition_for_Spectral_Library_Generation_and_EAD_CID_Spectral_Matching/34057286 CC BY-NC 4.0