There has been a long-standing discussion on the best way to report synthetic compound purity. qNMR must be the clear favourite, and many have argued this point for some time. This viewpoint has been supported in Mnova with the introduction of modules to facilitate these analyses in the "real world".
So it is particularly comforting to see the Editors of the Journal of Medicinal Chemistry produce a very clear statement on the subject, here. The editorial, "Absolute Quantitative 1H NMR Spectroscopy for Compound Purity Determination", starts thus: "We encourage our authors to consider the use of absolute quantitative 1H NMR spectroscopy to determine the purity of biologically tested research compounds." It can only be a matter of time before all journals relating to synthetic organic chemistry follow suit - and actually make qNMR purity a requirement for publication.
The same issue of J Med Chem includes an excellent Perspective article by Pauli and coworkers. [1] The procedures for qNMR and purity determination are clearly laid out in the article and Supplementary Information, and high quality example data files are also provided. The PurQnmr_Examples_[release date]_mnova.zip file is in Mnova format and can be read directly.
Keep an eye open for an imminent, relevant product announcement. I will also plan a webinar that shows this in Mnova - the perfect off-line tool for the synthetic organic chemist.
1. http://pubs.acs.org/doi/abs/10.1021/jm500734a
