Databases Madison Metabolomics

A number of NMR spectral databases exist to aid the natural product chemist in structure elucidation. Speclnfo currently contains 359000 13C NMR spectra and 130 000 3H NMR assigned spectra.106 CSearch is another repository with a number of data sets.107 Both Speclnfo and CSearch provide structure prediction based on the database content. NMRShiftDB is an open access, open submission NMR web database for structures and their NMR spectra. It allows users to predict spectra and search for spectra and structures.108,109 NMRPredict is offered with MestReNova and predicts ll and 13C spectra from a structure.110 The Madison Metabolomics Consortium Database (MMCD http //mmcd.nmrfam.wisc.edu/) is a web-based bioinformatics resource that contains experimental NMR data on 447 compounds.111 Additionally, the system contains information on more than 20 000 small molecules and can be queried using text, structure, NMR, mass and miscellanea.111,112 ChemGate allows users to search for NMR data by structures or substructures and also predicts NMR spectra.113... 

Cui Q, Lewis lA, Hegeman AD, Anderson ME, Li J, Schulte CF, Westler WM, Eghbalnia HR, Sussman MR, Markley JL. Metabolite identification via the Madison Metabolomics Consortium Database. Nat. Biotechnol. 2008 26 162-164. 

As mixture analysis by NMR is developed, it is increasingly critical to improve NMR small molecule databases. There are currently three main publically accessible small-molecule databases available with NMR data, the Biological Magnetic Resonance Data Bank (BMRB http //www.bmrb.wisc.edu/),78,79 the Madison Metabolomics Consortium Database (MMCD http //mmcd.nmrfam.wisc.edu/),80 and the Human Metabolome Database (HMDB http //www.hmdb.ca/).81 These databases each support searching... 

Cui Q, et al. Metabolite identification via the Madison Metabolomics Consortium Database. Nature Biotechnol 2008 26 162-164. 

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