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Spectral libraries for high confidence compound identification

From samples to knowledge: create deeper metabolomics insights through correct compound identification

The metabolome consists of an extremely complex mixture of small molecules covering a wide dynamic range. As the number of detectable substances continues to grow to include mammalian, microbial, and plant-based endogenous and exogenous metabolites, identification is essential to fully understand the biological context of metabolomic data. 

Therefore, the annotation of previously described known target metabolites, known as dereplication, becomes critical and must be both automatic and conclusive.

Meaningful insights in a biological context can only be obtained if compounds are identified with high confidence. This confidence is obtained by matching different criteria stored in databases and spectral libraries containing relevant endogenous and exogenous metabolites.

Information which can be derived from high quality LC-MS/MS data  acquired on your Bruker QTOF instruments and matched to spectral libraries for confident identification includes accurate mass, isotopic pattern information, MS/MS spectra and retention time information, as well as CCS values. MetaboScape enables matching of this information according to user definable threshold levels. The graphical Annotation Quality “AQ” representation enables the analyst to readily evaluate their confidence for each annotation automatically generated in MetaboScape.

Annotation Quality symbol
Annotation Quality symbol

This capability to automatically and conclusively identify known compounds enables greater insights into your metabolomics research.

Integrated Solutions for Fast & Confident Metabolite Dereplication

Several complementary spectral libraries are supported in the fully integrated MetaboScape workflow solution for automated and positive identification of known compounds. These metabolite libraries include Bruker HMDB Metabolite Library, Bruker MetaboBASE Personal Library, Bruker MetaboBASE Plant Library and custom libraries. These spectral libraries are stored on your PC, providing local search capabilities to eliminate privacy concerns.

Bruker MetaboBASE Personal Library 2.0

MBPL MetaboBase Personal Libary 150px

The Bruker MetaboBASE Personal Library 2.0, generated in collaboration with Professor Gary Siuzdak at the Scripps Center for Metabolomics in La Jolla, California, USA contains MS/MS spectra of over 14,000 compounds. All of the spectra were acquired from Bruker QTOF systems.

In-silico generated MS/MS spectra for more than 233,000 compounds in this library pave the way for faster identification of relevant targets which are not yet available as pure reference standards.

Bruker HMDB Metabolite Library 2.0

HMDB Metabolite Library

The Bruker HMDB (Human Metabolome Data Base) Metabolite Library is exclusively provided by Bruker and was generated in collaboration with Prof. Liang Li and Prof. David Wishart and their teams at the University of Alberta, Canada. Compounds were selected from the HMDB and include relevant metabolites found in urine, blood, other biofluids, and cell extracts.
The second version of this manually curated library provides MS/MS spectra for more than 800 compounds, and retention time information for approximately 600 of these as a prerequisite for increasing confidence in metabolite annotation.

Further Information about the Human Metabolome Data Base Project can be found online at www.hmdb.ca.

Bruker MetaboBASE Plant Library

MetaboBASE PLant Library

The Bruker MetaboBASE Plant Library contains ~1300 spectra of ~300 plant metabolites, including flavonoids, phenolics, sapogenins and organic acids.
The library was generated in collaboration with Prof. Lloyd W. Sumner (current affiliation University of Missouri, Columbia, MO, USA), and Drs. Dennis Fine and Daniel Wherritt from the Plant Biology Division of the Noble Foundation, Ardmore, OK, USA.

The library is available under an open source license, demonstrating Bruker’s contribution to the Metabolomics research community.


Benefit from sharing and community curation of mass spectrometry data

MetaboScape 4.0 also supports libraries provided under open source conditions:

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