Automated natural product extract screening using 1H NMR

¹H NMR spectra of marine organic extracts contain a wealth of information on the compounds present and can help researchers identify extracts of interest. Targeting those extracts that promise to deliver natural products of a desired chemotype or from a particular biological pathway is of considerable interest to most natural product laboratories. In most such laboratories there is one or a few skilled individuals with a trained 'eye' towards identifying interesting extracts. Efficient dereplication of the extracts is essential if expensive isolation and structure elucidation resources are not wasted and that resources are focused primarily on the isolation of key compounds. Recent advancements in the analysis of complex mixtures in the field of metabolomics have driven extensive efforts to develop software, such as AMIX, and spectral databases capable of classifying spectra and detecting the presence of individual specific compounds within a mixture of hundreds of small molecules without requiring compound isolation. To this end, we applied these methods to marine organic extracts to establish techniques to assist the natural products researcher in rapidly classifying extracts of interest. Our results show that it is possible to rapidly screen and dereplicate marine extracts using ¹H NMR spectra. Automated identification of particular compounds present in the complex mixture is also possible