NMR for Chemists

May 10, 2007

by Ryan Sasaki, NMR Product Manager, ACD/Labs

Whether we are talking about a synthetic chemist in the chemical industry, a grad student who does a ton of reactions, or a medicinal chemist in a pharmaceutical company, all of these individuals are using NMR to confirm structures.

My company sells a lot of NMR processing software to groups of chemists. How do these companies  justify the purchase? I think there’s a couple of reasons:

1. Provide chemists with access to their NMR data at their desks, labs, etc. It’s the convenience factor. Why have chemist line up in the instrument room just so they can zoom in on a plot, or re-process an FID?
2. This reason may be less obvious. But I have talked to a lot of spectroscopists who support chemists as well as the chemists themselves, and they say that the biggest return on investment coming from the software by far is J-Coupler.

I thought this was interesting a few years ago when I heard this for the first time. Really? Is it THAT valuable? You really use that?

For those of you who don’t know. J-Coupler is an application within ACD/1D and 2D NMR Processor that allows a user to automatically determine multiplet patterns, and coupling constants from NMR spectra.

While the time savings of automatically measuring coupling constants was termed as “useful” (you can put away those rulers now), this wasn’t the “killer” application.

Surprisingly it was the simple creation of a multiplet report in journal format. One like this:

¹H NMR (400 MHz, DMSO-d₆) d ppm 2.34 (dd, J=15.97,
8.06 Hz, 1 H) 2.64 (dd, J=16.05, 5.35 Hz, 1 H) 3.81 (tt, J=7.71,
5.33 Hz, 1 H) 4.47 (d, J=7.47 Hz, 1 H) 4.87 (d, J=5.13 Hz, 1 H)
5.68 (d, J=2.20 Hz, 1 H) 5.88 (d, J=2.34 Hz, 1 H) 6.58 (dd, J=8.13,
1.98 Hz, 1 H) 6.68 (d, J=8.06 Hz, 1 H) 6.71 (d, J=1.91 Hz, 1 H)
8.82 (s, 1 H) 8.87 (s, 1 H) 8.94 (s, 1 H) 9.18 (s, 1 H)

Apparently this is one of the most tedious things a chemist has to perform when writing a patent or publication. Typing, formatting, editing, etc. The fact that they can do it with one mouse click, is apparently, “invaluable.”

Sure, being able to support all NMR formats is nice, and having all kinds of other “bells and whistles” is useful for some…but apparently if you show J-Coupler to one of your chemists, they might hit the roof!