In collaboration with Sequoia Sciences Inc., we developed a strategy for the dereplication of a complete or a partial structure using 1H NMR, 1H–13C HSQC and 1H–1H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. The work was based on 18 compounds and was applicable to research on natural products and synthetic compounds.
The research was published in the journal Organic & Biomolecular Chemistry on September 2015 entitled Dereplication of natural products using minimal NMR data input. http://pubs.rsc.org/en/content/articlelanding/2015/ob/c5ob01713k
I want to thank my colleagues Russell Williams, Mark O’Neil-Johnson, Tony Williams, Patrick Wheeler and Slava Pol.