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Get the confidence you need with complementary, high-quality spectral libraries

Improve metabolite identifications by using...

... the most comprehensive metabolite libraries - Bruker MetaboBASE Personal Library 2.0

Mass spectral libraries containing relevant endogenous and exogenous metabolites enable you to match to experimental MS/MS spectra for automatic dereplication. The number of compounds contained in these spectral libraries is an important factor and has continuously grown over recent years, enabling the identification of an increasing number of known metabolites.

This is reflected for example by the new version of the Bruker MetaboBASE Personal Library 2.0:  
It contains MS/MS spectra of over 14,000 synthetic or isolated standards derived from the well known METLIN™(*) compound library, including di- and tri-peptides, in addition to endogenous and exogenous metabolites to study changes that occur in biological systems. 

Well known metabolomic researchers, Prof. Gary Siuzdak and Dr. Paul Benton were instrumental in assembling the MS/MS spectra which have been acquired from Bruker QTOF instruments. All spectra were measured in positive and negative mode at different collision energies, and poor-quality spectra were discarded.

In-silico generated MS/MS spectra at collision energies of 10, 20 und 40 eV for more than 233,000 compounds in this library, paving the way for a faster tentative identification of relevant targets which are not yet available as pure reference standards.

Supplemental spectral data includes InCHi, SMILES, and CAS identifiers and synonyms for most substances. Database IDs and hyperlinks to external databases, including HMDB, METLIN, and PubChem, let you quickly bring identified metabolites into a biological context.

*METLIN™ is a trademark of THE Scripps Research Institute.

... highly curated metabolite libraries -
Bruker HMDB Metabolite Library 2.0

It is not only the number of spectra that matters, though also the quality of the data contained in the libraries, which is highly important for confident identification.

All spectra contained in the Bruker HMDB Metabolite Library 2.0 were manually inspected to remove noisy spectra and contaminant peaks. The masses of precursor and fragment ions were corrected to match the theoretical mass values and isotopic pattern distributions. Data for the Bruker HMDB Metabolite Library 2.0 was acquired using pure reference standards. All compounds were measured on an impact series QTOF high-resolution mass spectrometer using 5 different collision energy levels.

The second version of this spectral library provides more than 6000 MS/MS spectra for more than 800 compounds selected from the Human Metabolome Data Base (HMDB). Retention time information for reversed phase LC for approximately 600 metabolites adds further orthogonal information for increasing confidence in identification of metabolites found in, for example, urine, blood and other biofluids.

The T-Rex Elute Metabolomics-kitRP is a dedicated Reversed-Phase LC column kit for enabling matching retention times to corresponding values in Bruker HMDB Metabolite Library 2.0. It also contains methods and Standard Operation Procedures (SOPs) for LC-MS/MS data acquisition and is part of the complete T-ReX LC-QTOF solution for simplified non-targeted metabolomics.

Metabolomics spectral libraries 1000

The Bruker HMDB 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.

Metabolites with different chemical properties
Metabolites with different chemical properties can lead to different fragmentation efficiency:
Library spectra measured at different collision energies (bottom) ensures a wide range of metabolites can be identified automatically and with high confidence.

… relevant spectral libraries for different application areas - Bruker MetaboBASE Plant Library

Spectra contained in the Bruker MetaboBASE Plant Library were created using commercial standards and putatively identified metabolites found in the model legume plant, Medicago truncatula. This enables identification of metabolites in plants and food research. The spectral libraries contain spectra acquired at multiple collision energies and were acquired in ESI negative-ion mode using a Bruker impact QTOF MS. The Bruker Sumner MetaboBASE Plant Libraries also contains 228 spectra for 84 compounds extracted from M. truncatula de novo identified by MS and NMR.

Additionally, for most compounds the molecular formula, structures in .mol format, InChI, and SMILES are provided.

The recent addition of Collisional Cross Section (CCS) values acquired on a Bruker timsTOF instrument for more than 150 compounds enables matching of orthogonal information derived from trapped ion mobility separation. This can provide additional confidence in addition to accurate mass and retention time information for compound identification.

Benefit from private search capabilities, custom libraries and sharing of mass spectrometry data

The spectral library content contained in the above libraries is queried using either the Bruker Compass LibraryEditor or the fully integrated MetaboScape software solution. (Note: the in-silico generated Bruker MetaboBASE Personal Library is only supported by MetaboScape 4.0). Both run on local PCs and provide private search capabilities. Additionally, the LibraryEditor and MetaboScape are designed to let you create custom libraries of proprietary compounds, plus lets you export these to an ASCII format so you can share your data with colleagues in an open source format.

For Research Use Only. Not for Use in Clinical Diagnostic Procedures.