With contributions from the global natural product (NP) research community, and continuing the Raw Data Initiative, this review collects a comprehensive demonstration of the immense scientific value of disseminating raw nuclear magnetic resonance (NMR) data, independently of, and in parallel with, classical publishing outlets.
31 August 2011 in Angewandte Chemie International Edition
NMR data for 90+ natural sesquiterpenes possessing triquinane cores were examined with the help of a relatively fast parametric/DFT hybrid computational method, DU8+. Thirteen of these compounds, i.e., approximately 14% of the sample, required structure correction. This rate of misassignment is similar to the percentage of misassigned halogenated sesquiterpenes reported previously.
21 June 2013 in Journal of the American Chemical Society