TOCCATA: a customized carbon total correlation spectroscopy NMR metabolomics database
Kerem Bingol1, Fengli Zhang, Lei Bruschweiler-Li
1Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, United States.
Analytical Chemistry
|September 29, 2012
Summary
A new Nuclear Magnetic Resonance (NMR) database, TOCCATA, aids in identifying metabolites and their states using carbon-13 chemical shift data. This tool enables precise metabolite detection in complex biological mixtures, even at low concentrations.
Area of Science:
- Metabolomics
- Nuclear Magnetic Resonance (NMR) Spectroscopy
- Bioinformatics
Background:
- Metabolomics research relies on accurate identification of metabolites in complex biological samples.
- Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for metabolite identification, but requires robust databases for interpretation.
- Existing databases may lack comprehensive information or specific features for advanced NMR analyses.
Purpose of the Study:
- To introduce TOCCATA, a customized Nuclear Magnetic Resonance (NMR) database tailored for metabolomics.
- To leverage (13)C chemical shift information for enhanced metabolite and spin system identification.
- To provide a web-accessible platform for utilizing this specialized database.
Main Methods:
- Development of a customized NMR database (TOCCATA) integrating data from BMRB, HMDB, and literature.
- Inclusion of (13)C chemical shift data for metabolite and spin system characterization.
- Application of TOCCATA for analyzing complex mixtures using (13)C-(13)C total correlation spectroscopy.
Main Results:
- TOCCATA database contains 463 compounds and 801 spin systems.
- Successful identification of metabolites in the submillimolar concentration range.
- Demonstrated efficacy in analyzing (13)C-labeled Escherichia coli cell lysate, carbohydrate mixture, and amino acid mixture.
Conclusions:
- TOCCATA provides a valuable resource for metabolite identification in metabolomics using NMR.
- The database enables reliable characterization of metabolites, their spin systems, and isomeric states.
- The web server facilitates accessibility and application of TOCCATA for analyzing complex biological samples.
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