MetaboMiner: A Tool for Identifying Metabolites from NMR Spectra
Author Information
Author(s): Xia Jianguo, Bjorndahl Trent C, Tang Peter, Wishart David S
Primary Institution: University of Alberta
Hypothesis
Can a software tool improve the identification of metabolites from 2D NMR spectra of complex biofluids?
Conclusion
MetaboMiner simplifies the process of metabolite identification in complex 2D NMR spectra, achieving over 80% accuracy.
Supporting Evidence
- MetaboMiner can identify over 80% of detectable metabolites from good quality NMR spectra.
- The software uses a comprehensive reference library to improve accuracy in metabolite identification.
- MetaboMiner's performance is better with biofluid-specific libraries compared to general libraries.
Takeaway
MetaboMiner is a computer program that helps scientists quickly find and identify different chemicals in body fluids using special pictures called NMR spectra.
Methodology
The software uses a reference library of spectral patterns to match and identify metabolites from 2D NMR spectra.
Limitations
MetaboMiner does not support compound quantification and its performance is highly dependent on the quality of the input spectra.
Digital Object Identifier (DOI)
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