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The Realities of NMR in the New(ish) Discovery Environment

June 1, 2011

Reality #1:

LC/MS has become the primary analytical check for the medicinal chemist. I Love NMR, but it’s the reality

Reality #2:

More often than not, NMR spectra are merely glanced at:

  • Sometimes interpretation is based on the presence or absence of one peak (did my reaction go to completion?)
  • How often are NMR spectra fully assigned by a medicinal/synthetic chemist? Not very often, it’s not their job.
  • Is all the information a 1H NMR spectrum can provide being effectively used? Some chemists are extremely good at NMR, other couldn’t be bothered with the intimate details, and I can’t say I blame them. It’s largely a training/education issue
  • How often are 2-dimensional experiments acquired and interpreted? Of course this varies chemist by chemists, organization..but despite strong advances in hardware, acquisition, etc, I believe the safe answer is, “not enough”

Reality #3:

In many organizations, upwards of 95% of compounds are being registered by synthetic/medicinal chemists without having undergone any analytical review by an analytical specialist (NMR spectroscopist).


How and why did we get here? I have some hypotheses, and will write about them in the coming days.

2 Replies to “The Realities of NMR in the New(ish) Discovery Environment”

  1. Hi Ryan,
    I agree with you. I think the problem is one resulting from more automated instruments. These instruments produce huge quantities of high quality data. They are currenly in our universities and students no longer need to learn how to collect high quality data. They take the path of least resistance and press “the 1H Button”. I expect that the problem will become worse as automated structure verification tools become more widespread and successful. I fear that the only way to learn NMR spectroscopy in the future will be to work for an instrument company where a deep understanding of the technique is necessary to develop even more automated systems. I’m not proposing that we take a step backwards, but I think we do have to find a better way of educating our students in universities.
    Glenn Facey


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