Graphical abstract for the article about DP5q analysis of NMR spectra of small organic molecules. It offers quick calculation of confidence in the structural assignment of carbon NMR spectra. The tagline is 'structure plus spectrum equals score!' At the bottom left of the image, there is an illustrative drawing of an incorrect interpretation of a spectrum, with a low-confidence region highlighted in red. At the bottom right, there is an illustrative drawing of a correct interpretation of NMR data, all highlighted in green.
NMR spectroscopy answers an important question in organic synthesis: What have I just made?
@goodmanj.bsky.social and I are proud to present DP5q, a new DFT-free method to estimate our confidence in the interpretation of NMR spectra for each atom in the molecule.
Paper: doi.org/10.1039/D5SC...