Collective Spectral Library
收藏Zenodo2025-08-29 更新2026-05-26 收录
下载链接：
https://zenodo.org/doi/10.5281/zenodo.16901590
下载链接
链接失效反馈官方服务：
资源简介：
The Collective Spectral Library (CSL) is a database containing a collection of reference spectra generated using high-resolution tandem mass spectrometry (HRMS²).
The CSL is built collaboratively and currently includes reference spectra provided by:
Federal Institute of Hydrology (Bundesanstalt für Gewässerkunde, BfG), Koblenz, Germany
Bavarian Environment Agency (Bayerisches Landesamt für Umwelt, LfU Bayern), Augsburg, Germany
German Environment Agency (Umweltbundesamt, UBA), Berlin, Germany
The CSL enables retrospective screening of environmental samples as part of Non-Target Screening (NTS) efforts. It is integrated into the open analysis workflow ntsworkflow [1], which supports matching of experimental MS² data with verified reference spectra. It is also connected to NTSPortal [2], a platform for processing, archiving and visualizing NTS data to support the identification and assessment of trace contaminants in surface waters.
We continuously expand the CSL to improve its utility, for instance in the retrospective analysis of historical data in NTSPortal.
For more information or to contribute spectral reference data feel free to contact us at ntsportal@bafg.de.
References
[1] Jewell, K. S., et al. (2020). Rapid Commun. Mass Spectrom., 34, e8541. https://doi.org/10.1002/rcm.8541[2] Jewell, K. S., et al. (2025). Online-Portal „Non-Target Screening für die Umweltüberwachung der Zukunft“, Umweltbundesamt, Dessau-Roßlau. https://www.umweltbundesamt.de/sites/default/files/medien/11850/publikationen/21_2025_texte.pdf
Files
CSL_v<version>.db - The SQLite database containing all reference spectra and related records.
thermo-CSLv<version>-<export_date>.msp - All reference spectra exported in MSP/NIST format. This format is readable by software such as mzVault (tested with mzVault Version 2.3 SP1, Thermo Fisher Scientific).
er-diagram-CSLv<version>.png - Entity-Relationship diagram of the CSL database structure.
CSL-data-dictionary.xlsx - Data dictionary providing detailed descriptions of all columns in each table.
提供机构：
Federal Institute of Hydrology
创建时间：
2025-08-25
