MetaboMiner is a tool which can be used to automatically or semi-automatically identify metabolites in complex biofluids from 2D NMR spectra. MetaboMiner is able to handle both 1H-1H total correlation spectroscopy (TOCSY) and 1H-13C heteronuclear single quantum correlation (HSQC) data. It identifies compounds by comparing 2D spectral patterns in the NMR spectrum of the biofluid mixture with specially constructed libraries containing reference spectra of approximately 500 pure compounds.
the Wishart Research Group, University of Alberta
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BMC Bioinformatics. 2008 Nov 28;9:507. doi: 10.1186/1471-2105-9-507.
MetaboMiner–semi-automated identification of metabolites from 2D NMR spectra of complex biofluids.
Xia J, Bjorndahl TC, Tang P, Wishart DS.