Back to Search
Start Over
Comprehensive Metabolite Identification Strategy Using Multiple Two-Dimensional NMR Spectra of a Complex Mixture Implemented in the COLMARm Web Server
- Source :
- Analytical Chemistry. 88:12411-12418
- Publication Year :
- 2016
- Publisher :
- American Chemical Society (ACS), 2016.
-
Abstract
- Identification of metabolites in complex mixtures represents a key step in metabolomics. A new strategy is introduced, which is implemented in a new public web server, COLMARm, that permits the coanalysis of up to three two-dimensional (2D) NMR spectra, namely, 13C–1H HSQC (heteronuclear single quantum coherence spectroscopy), 1H–1H TOCSY (total correlation spectroscopy), and 13C–1H HSQC-TOCSY, for the comprehensive, accurate, and efficient performance of this task. The highly versatile and interactive nature of COLMARm permits its application to a wide range of metabolomics samples independent of the magnetic field. Database query is performed using the HSQC spectrum, and the top metabolite hits are then validated against the TOCSY-type experiment(s) by superimposing the expected cross-peaks on the mixture spectrum. In this way the user can directly accept or reject candidate metabolites by taking advantage of the complementary spectral information offered by these experiments and their different sensiti...
- Subjects :
- 0301 basic medicine
Web server
Chemistry
Analytical chemistry
Nuclear magnetic resonance spectroscopy
computer.software_genre
Analytical Chemistry
NMR spectra database
03 medical and health sciences
Identification (information)
030104 developmental biology
Metabolomics
Total correlation
Biological system
Spectroscopy
computer
Heteronuclear single quantum coherence spectroscopy
Subjects
Details
- ISSN :
- 15206882 and 00032700
- Volume :
- 88
- Database :
- OpenAIRE
- Journal :
- Analytical Chemistry
- Accession number :
- edsair.doi...........ab4c10666aa721d3ae4063f58b6e8bf8