Covariance NMR Metabolomics Web Portal

Covariance NMR spectrum of the venom of the walking stick insect.

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. 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. 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.

Walking stick.
Photo by Aaron Dossey

• COLMAR Covariance
  Automatically generates a covariance NMR spectrum using Bruker, Varian, or NMRPipe data as input.
• COLMAR DemixC
  Identifies NMR traces of individual components of metabolomic mixtures. Accepts NMRPipe or covariance Web server data as input.
• COLMAR query
  Automatically searches DemixC results (above) against NMR databases. Can also be used as a stand-alone tool to search NMR databases using chemical shift information of query spectra.

For more information, please contact Fengli Zhang.