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Welcome to the Birmingham Metabolite Library, a collection of 3328 experimental 1D and 2D J-resolved NMR spectra of 208 metabolite standards. This publicly available resource has been established by the metabolomics researchers at the University of Birmingham, UK, and was funded by the BBSRC.

The 208 metabolites were selected based upon their widespread detection in NMR based metabolomics studies. Standard solutions were prepared for analysis at pH values of 6.6, 7.0 and 7.4 to enable the effect of pH on the chemical shifts of the NMR signals to be quantified. Sixteen NMR spectra were recorded for each metabolite, using a Bruker 500 MHz spectrometer, including 1D and 2D J-resolved spectra, different water suppression methods, and a range of acquisition parameters.

The BML contains raw data (FIDs), 1D and 2D NMR spectra, and quantified peak lists, alongside metadata compliant with the Metabolomics Standards Initiative endorsed reporting requirements [1]. All data is freely available to the scientific community. However we request that use of this library is acknowledged by referencing: C. Ludwig, J.M. Easton, A. Lodi, S. Tiziani, S. Manzoor, A.D. Southam, J.J. Byrne, L.M. Bishop, S. He, T.N. Arvanitis, U.L. GŁnther, and M.R. Viant. Birmingham Metabolite Library: A publicly accessible database of 1-D 1H and 2-D 1H J-resolved NMR spectra of authentic metabolite standards (BML-NMR). Metabolomics 8(1), 8-18 (2012).

This library also forms the core of a new data mining algorithm for the automated identification and quantification of metabolites in 2D J-resolved NMR spectra. An implementation of the algorithm is now available for use (in beta) by registered users of this site. For further details on specifics of the data mining algorithm, please contact us.

[1] D.V. Rubtsov, H. Jenkins, C. Ludwig, J. Easton, M.R. Viant, U.L. GŁnther, J.L. Griffin, and N. Hardy. Proposed reporting requirements for the description of NMR-based metabolomics experiments. Metabolomics 3(3), 223-229 (2007).
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