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Covariance NMR Metabolomics Web Portal

Fengli Zhang, 1 Steven L. Robinette, 2 Aaron T. Dossey, 2 Cherian Zachariah, 2 Lei Bruschweiler-Li, 1 Arthur S. Edison, 2 and Rafael Brüschweiler 1. Covariance NMR Metabolomics Web Portal. 1 NHMFL, Florida State University, Tallahassee, FL;

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Covariance NMR Metabolomics Web Portal

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  1. Fengli Zhang,1 Steven L. Robinette,2 Aaron T. Dossey,2 Cherian Zachariah,2 Lei Bruschweiler-Li,1 Arthur S. Edison,2 and Rafael Brüschweiler1 Covariance NMR Metabolomics Web Portal 1 NHMFL, Florida State University, Tallahassee, FL; 2 AMRIS, University of Florida, Gainesville, FL • Identification and quantification of different chemicals is a key aspect of the emerging field of Metabolomics, which aims at the elucidation of the chemical fingerprint of biological systems. Nuclear magnetic resonance (NMR) spectroscopy has a unique potential for this task as it (a) does not a require potentially labor-intensive and costly physical separation of the components prior to measurements and (b) can provide quantitative concentrations of the different metabolites. We have recently developed three interrelated Covariance-based NMR Metabolomics Web Servers or Web Portals. Covariance NMR processing has been made available previously as downloadable software from our website (http://spin.magnet.fsu.edu). Now, users can conveniently perform covariance NMR through our Web Portal. In a next step, the DemixC part of the Web Portal accepts 2D NMR spectra as input, and returns traces of individual components of the mixture. In the last step, the web query part of the web portal screens the DemixC traces against NMR spectral databases. The three parts of the portal can be used together or separately, depending on the specific needs. • http://spinportal.magnet.fsu.edu/covariance/covariance.html • http://spinportal.magnet.fsu.edu/demixC/demixC.html • http://spinportal.magnet.fsu.edu/webquery/webquery.html • Supported by NIH R01 GM 066041 to RB, Human Frontiers Science Program to ASE, NHMFL Zhang, F. and Brüschweiler, R., Robust deconvolution of complex mixtures by covariance TOCSY spectroscopy, Angew. Chem. Int. Ed., 46 (15), 2639-42 (2007) Zhang, F.; Dossey, A.T.; Zachariah, C.; Edison, A.S. and Brüschweiler, R., Strategy for automated analysis of dynamic metabolic mixtures by NMR. Application to an insect venom., Anal. Chem., 79 (20), 7748-52 (2007) Covariance NMR spectrum of the venom of the walkingstick insect A. buprestoides depicted above.

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