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Let’s See your Printed Spectra Do This!- Part 2.

February 21, 2008

Back to the chemists with their ELN who continue to resort to their paper spectra.

Is it just an old habit?

No. I think it is something else. In fact I think there are two major (and completely understandable) reasons why some chemist continue to resist the complete transition to the electronic world:

  1. One of our users who I really enjoy speaking with when I get a chance once told me, “The only way you are going to get chemist
    to fully adopt these tools is when they can access and interact with the spectra JUST as fast as they can do it on paper.” I think it’s a great point. For some chemists having to sit in front of a new piece (or old piece) of software to try and get your data out can be a daunting task. But I think significant strides have been made in this regard. With the transition to open access, NMR Spectroscopists have done a nice job (in conjunction with software vendors) to automate processing and create software macros to provide chemists with access to fully processed spectra. In addition, I think that the usability of NMR software for manual processing (See Shortcut Mode for example) has greatly improved over the years, but there is of course still work to do. I think the other reason is that perhaps the benefits associated with electronic handling of NMR data have historically been not convincing enough or educated clearly enough to the user. For example, I have beaten the multiplet report topic to death on here, but I am continually amazed by the number of chemists who have had our software for a long time that aren’t aware of this feature.

But perhaps easy access to data from your desk and formatted multiplet reports is not enough for a chemist to let go of the paper and embrace the electronic world. In fact, I am convinced it isn’t. After all, an NMR spectrum is a means to an end. Sure, the delivery of the results in a readable form in a convenient place is essential and it has increased productivity in open access environments, but the bottom line is that there is a reason the chemist ran an NMR experiment. In most cases that reason is to determine if their compound’s proposed structure is consistent with their spectrum. Historically, NMR processing software has not provided any assistance in regards to data interpretation.

I am hoping that ACD/1D NMR Assistant addresses this challenge and finally convinces the chemist to let go of their paper spectra for good and fully embrace the electronic world. To see how 1D NMR Assistant helps chemists interpret and assign their 1H NMR spectra check out my previous vlog postings (with video) here and here.

4 Replies to “Let’s See your Printed Spectra Do This!- Part 2.”

  1. As a person who does both I do tend to find that I revert back to pen and paper when a particular assignment proves difficult. I think this is because there is a natural flow between brain, Pen and Paper, well at least for me! Ironically I find my chemsketch notes more value than my written ones. The point I am trying to make is that the challenge for ACD is to produce software that can mimic this natural affinity for pen and paper.

  2. Thanks for your comment, Malcolm.
    In fact your comment regarding the need to mimic the affinity for pen and paper is something I have received a couple of emails about over the last couple of days.
    I am not sure what to think about it. I think it is an interesting idea, but it also seems somewhat backwards to me.
    Something I’ll have to think about a bit more.

  3. I don’t think of it as a backwards step because it does not matter how this is
    achieved only that I can interact with the software as naturally as pen and paper. For example just think what the computer would be like without a mouse or what makes Apple’s software so good

  4. Malcolm,
    I can appreciate the natural flow between pen, paper, and brain. I think it is very real and it is human nature.
    But I guess I am looking for the tipping point.
    My argument is that the software approach now offers something more than just a static image of a spectrum. These new developments show how the software can greatly assist in the evaluation, interpretation and assignment of data. The paper spectra provides not extra assistance.
    Of course for a spectroscopist, this assistance is in their head from years of experience and is invaluable.
    For a chemist?
    I do get your overall point though, Malcolm. I think it is definitely worth thinking about how to mimic the natural affinity you speak of.


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