How Do you Report a Proof of Structure by NMR?

February 23, 2009

by Ryan Sasaki, NMR Product Manager, ACD/Labs

For several years many customers have shown me different ways in which they like to report the interpretation of an NMR dataset. While there have certainly been a variety of different approaches, the most common way I have across looks similar to this:

You’ll also find a similar reporting style in journal articles such as the Journal of Natural Products.
When I introduced NMR Workbook on this blog a while back, if you watched the movie, you will likely have found that the NMRSync functionality was the really neat piece: to simultaneously peak pick and assign all multiplets and correlations in a sample dataset.  Certainly, many spectroscopists are already commenting that this is a huge time-saver.

However, the purpose of this post is to also highlight that while saving all that time with synchronous peak picking and assignment, you are also, on the fly, creating a table just like the one above,  that is organizing and reporting all of those assignments you are making in your head and applying to spectrum within the software. We call it the Common Assignment Table, or C.A.T.

What we’ve tried to do with NMR Workbook is mimic the NMR Spectroscopists manual workflow with working with a number of different experiments associated with one sample. However, in addition to doing that, we hope to save you time in the reporting and bookkeeping process. The on-the-fly creation of a Common Assignment Table, along with the already available functionality of multiplet reporting in patent and journal formats, correlation arrows and chemical shift values on the structure, I hope that we have made this reporting process much less tedious and just another reason to embrace spectrum analysis and interpretation in an electronic medium.

How do you report your NMR and proof of structure data?