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 [e-mail].

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>.dbThe 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>.mspAll 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>.sdfAll 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.pngEntity-Relationship diagram of the CSL database structure.

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

CSL-changelog.mdDetailed 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.

集合光谱库（Collective Spectral Library，简称CSL）是一个收录了采用高分辨率串联质谱（High-Resolution Tandem Mass Spectrometry, HRMS²）生成的参考光谱的数据库。

该库采用共建模式构建，目前收录的参考光谱来自以下机构：

德国联邦水文研究所（Bundesanstalt für Gewässerkunde, BfG），科布伦茨，德国
巴伐利亚州环境局（Bayerisches Landesamt für Umwelt, LfU Bayern），奥格斯堡，德国
德国环境署（Umweltbundesamt, UBA），柏林，德国
巴登-符腾堡州环境研究所（Landesanstalt für Umwelt Baden-Württemberg），卡尔斯鲁厄，德国
北莱茵-威斯特伐利亚州自然、环境与气候局（Landesamt für Natur, Umwelt und Klima Nordrhein-Westfalen），杜塞尔多夫，德国

CSL可用于环境样本的回顾性筛查，作为非目标筛查（Non-Target Screening, NTS）工作的组成部分。该库已集成至开源分析工作流ntsworkflow [1]，可实现实验级MS²数据与经过验证的参考光谱的匹配比对。同时，CSL还接入了NTSPortal [2]——一个用于处理、归档与可视化NTS数据的平台，旨在助力地表水中痕量污染物的识别与评估。

我们持续扩充CSL的内容以提升其应用价值，例如用于NTSPortal中历史数据的回顾性分析。

如需获取更多信息、反馈建议或贡献光谱参考数据，请联系邮箱[e-mail]。

参考文献
[1] Jewell, K. S. 等（2020）. 《快速质谱通讯（Rapid Communications in Mass Spectrometry）》，34卷，e8541. https://doi.org/10.1002/rcm.8541
[2] Jewell, K. S. 等（2025）. 在线门户“面向未来环境监测的非目标筛查”，德国环境署，德绍-罗斯劳. https://www.umweltbundesamt.de/sites/default/files/medien/11850/publikationen/21_2025_texte.pdf

文件
CSL_v<version>.db：包含所有参考光谱及相关记录的SQLite数据库。该文件可通过任何兼容SQLite的软件打开，例如开源工具DB Browser for SQLite（可从https://sqlitebrowser.org获取），也可通过标准SQLite库进行编程访问。

mzvault-<chrom_method>CSLv<version>-<export_date>.msp：所有参考光谱均以NIST格式导出。该格式可被mzVault等软件读取（已在mzVault 2.3 SP1版本、赛默飞世尔科技（Thermo Fisher Scientific）产品中完成测试），也可通过任意文本编辑器打开。针对每种提供实验或模拟保留时间数据的色谱方法，均提供单独的文件。字段PREDICTED_RT用于标识每条记录的保留时间数据来源：TRUE表示保留时间为模拟预测所得，FALSE表示保留时间为实验实测值。

libview-<chrom_method>CSLv<version>-<export_date>.sdf：所有参考光谱均以SDF格式导出。该格式可被LibraryView软件读取（已在LibraryView 1.8版本、SCIEX产品中完成测试），也可通过任意文本编辑器打开。由于当前LibraryView暂不支持导入保留时间数据，因此仅提供单个文件。

CSL-er-diagram.png：CSL数据库结构的实体-关系图。

CSL-data-dictionary.CSV：数据字典，详细描述各数据表中的所有列字段。

CSL-changelog.md：各版本的详细变更记录。

版本历史
26.2：新增25种化合物的光谱数据；修正内容：更新CSL-data-dictionary.CSV文件。

26.1：新增61种化合物的光谱数据；新增2家贡献机构（LUBW与LANUK）；完成多项修正。

25.7：统一所有数据表与列的命名规范；重构数据表、列及关联关系（详见CSL-er-diagram.png）；扩展数据源表以纳入更多信息；完成整体清理与修正工作。

25.6：新增41种化合物的光谱数据；修正部分化合物名称并标准化加合物标注；修复错误关联的实验数据并移除重复条目。

25.5：初始版本，包含1721种化合物与35523条光谱数据。

更多详细信息请查阅CSL-changelog.md。