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Peer-reviewedCC BYAnalytical chemistry

From Single Injection to Dual Insights: Integrating EAD and CID Acquisition for Spectral Library Generation and EAD-CID Spectral Matching.

  • Lisa Panzenboeck1,2
  • Christina Brenner1,2
  • Veronika Fitz1,2
  • Mingxun Wang3
  • Patrick Mueller1
  • Evelyn Rampler1,2
  • Yasin El Abiead4
  • Gunda Koellensperger1,5
5 affiliations
  1. 1Department of Analytical Chemistry, Faculty of Chemistry, University of Vienna, 1090Vienna, Austria.
  2. 2Vienna Doctoral School in Chemistry (DoSChem), University of Vienna, 1090Vienna, Austria.
  3. 3Department of Computer Science and Engineering, University of California Riverside, Riverside, California92521, United States.
  4. 4BOKU University, Department of Chemistry, Institute of Analytical Chemistry, Muthgasse 18, 1190Vienna, Austria.
  5. 5Vienna Metabolomics Center (VIME), University of Vienna, 1090Vienna, Austria.
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Abstract

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.

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Cite

BibTeXRIS
BibTeX
@article{panzenboeck2026from,
  title = {{From Single Injection to Dual Insights: Integrating EAD and CID Acquisition for Spectral Library Generation and EAD-CID Spectral Matching.}},
  author = {Lisa Panzenboeck and Christina Brenner and Veronika Fitz and Mingxun Wang and Patrick Mueller and Evelyn Rampler and Yasin El Abiead and Gunda Koellensperger},
  journal = {Analytical chemistry},
  year = {2026},
  month = oct,
  doi = {10.1021/acs.analchem.6c01204},
  url = {https://europepmc.org/article/MED/42832747},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - From Single Injection to Dual Insights: Integrating EAD and CID Acquisition for Spectral Library Generation and EAD-CID Spectral Matching.
AU  - Lisa Panzenboeck
AU  - Christina Brenner
AU  - Veronika Fitz
AU  - Mingxun Wang
AU  - Patrick Mueller
AU  - Evelyn Rampler
AU  - Yasin El Abiead
AU  - Gunda Koellensperger
PY  - 2026
DA  - 2026/10/01
JO  - Analytical chemistry
DO  - 10.1021/acs.analchem.6c01204
UR  - https://europepmc.org/article/MED/42832747
AB  - 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.
SN  - 0003-2700
SN  - 1520-6882
ER  -