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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.
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) plus Retention time information. 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.
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-kit: RP 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
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