W4M/NMR - Spectra annotation

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