Collective Spectral Library

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
• Baden-Württemberg State Institute for the Environment (Landesanstalt für Umwelt Baden-Württemberg), Karlsruhe, Germany
• North Rhine-Westphalia Office of Nature, Environment and Climate (Landesamt für Natur, Umwelt und Klima Nordrhein-Westfalen), Düsseldorf, 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, feedback, 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.
This file can be opened with any SQLite-compatible software, such as the open-source DB Browser for SQLite (available at https://sqlitebrowser.org), or accessed programmatically using standard SQLite libraries.

mzvault-<chrom_method>CSLv<version>-<export_date>.msp
All reference spectra exported in NIST format. 
This format is readable by software such as mzVault (tested with mzVault Version 2.3 SP1, Thermo Fisher Scientific), and can also be opened with any text editor.
A separate file is provided for each chromatographic method for which experimental or modelled retention time data are available. The field PREDICTED_RT indicates the origin of the retention time data for each record. TRUE: retention time is modelled (predicted); FALSE: retention time is experimental. 

libview-<chrom_method>CSLv<version>-<export_date>.sdf
All reference spectra exported in SDF format.
This format is readable by the software LibraryView (tested Library Version 1.8, SCIEX), and can also be opened by any text editor.
Only one file is provided, as retention times cannot currently be imported into LibraryView.

CSL-er-diagram.png
Entity-Relationship diagram of the CSL database structure.

CSL-data-dictionary.CSV
Data dictionary providing detailed descriptions of all columns in each table.

CSL-changelog.md
Detailed record of changes for each version.

Versions

26.2

• Added spectra for 26 new compounds
• Corrections
• Updated CSL-data-dictionary.CSV

26.1

• Added spectra for 61 new compounds
• Two new contributors (LUBW and LANUK)
• Various corrections

25.7

• Unified the naming scheme of all tables and columns
• Restructured tables, columns, and links (see CSL-er-diagram.png)
• Expanded the data sources table to include additional information
• General cleanup and corrections

25.6

• Added spectra for 41 new compounds
• Corrected some compound names and standardized adduct notation
• Fixed incorrectly linked experiments and removed duplicate entries

25.5

• Initial version containing 1,721 compounds and 35,523 spectra

For more details see, CSL-changelog.md.