Automatic annotation
ASICS
NMR spectra database
Goal
How can I annotate 1H-NMR spectra ?
At the end of the course, you can assess false positive and false negative.
Prerequisites
Knowledge in NMR spectroscopy.
Introduction
- Upstream tool : list of discriminant NMR variables.
- Problem : how can you annotate these NMR variables using proton NMR spectra?
- Goal : Presentation of ASICS tool
Summary
- The annotation challenge
- Manual identification of metabolites in complex mixture
- Presentation of ASICS tool
- Application on synthetic urine
Contents
Conclusion
- Advantages and drawbacks of ASICS tool
- Results depend on available databases of reference compounds
- The expert needs to check the identifcation
References
Tardivel, P., Canlet, C., Lefort, G.,Tremblay-Franco, M., Debrauwer., L., Concordet, D., Servien, R. (2017). ASICS : an automated method for identification and quantification of metabolites in complex 1D 1H NMR spectra. Metabolomics, 13 :109. http://dx.doi.org/10.1007/s11306-017-1244-5