Computer-aided \(^{13}\)C NMR chemical profiling of crude natural extracts without fractionation


The DerepCrude program implements a \(^{13}\)C NMR based dereplication workflow. The method allows a rapid identification without fractionation of the major constituents of complexe mixtures of organic compounds such as plant extracts, according to the article entitled “Computer-aided \(^{13}\)C NMR chemical profiling of crude natural extracts without fractionation” by A. Bakiri, J. Hubert, R. Reynaud, S. Lanthony, D. Harakat, J.-H. Renault, and J.-M. Nuzillard to be published in the Journal of Natural Products.

The principle of the method is to compare the experimental \(^{13}\)C NMR peak list of the mixture with the \(^{13}\)C NMR data of a set of pure compounds such as plant metabolites. It evaluates the matching between sample data and metabolite data and ranks in the first places the molecules that have the highest probability to be sample constituents.

The Python script of the method as well as the example data mentioned in the publication are available here.