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Reassessing the Value of Computer Assisted Structure Elucidation

September 7, 2016
by Patrick Wheeler, NMR Product Manager, ACD/Labs

We’ve been doing a lot of thinking about the value of Computer Assisted Structure Elucidation (CASE) around here lately. There’s a good reason for that: we’ve been doing a lot of work on CASE for the last 18 years, and the work is only accelerating. So it’s worthwhile to reassess every now and then. Much goes into improving software like this to take on ever-more complex tasks, and to do those tasks ever more effectively.

In the past months, we’ve been able to make some great progress that helps to solve some difficult problems. My colleagues, Dimitris and Arvin, were able to work with David Carbery and John Lowe from the University of Bath to solve a very interesting structure elucidation problem that was complicated by the molecule’s high degree of symmetry. The methods used to address this challenge were quite clever, and should extend the application of CASE techniques into a new zone of utility. It was encouraging to realize, though, that the algorithms used to conduct this work had been created some years ago, by scientists who had a fair amount of vision.

The steps aren’t always obvious, and a lot of sweat is required along the way (or at least a lot of keystrokes) to reduce good ideas to practice. One humorous take on this is Zig Ziglar’s old admonition, “Anything worth doing is worth doing poorly—until you can learn to do it well.” Certainly, my colleagues in development and applications are as innovative as ever, but there is still a fair amount of trial and error in a collaborative environment.

These folks have had great success over recent months doing things to improve every step in the process of structure characterization. They are very creative when it comes to finding ways to blend the computer’s propensity for objective analysis with the innate intelligence of the trained expert to recognize and solve problems. There is a whole field of study around signal analysis and pattern recognition—the kinds of skills that are innate to the analyst. What is fun (and challenging) is the process of creating tools to match the many workflows that analytical experts use with the capability of the computer to provide machine support. When tools can provide assistance such as automatic resolution of contradictions or symmetry matching, they extend the capability of experts and magnify their effectiveness; amplifying their own knowledge and creativity. What has developed is a seamless transition between the tools of ACD/NMR Workbook Suite and the more advanced ACD/Structure Elucidator Suite. All along the path, from data processing and analysis through advanced interpretation and CASE, there is a more powerful blend of the utility of the computer and its algorithms with the application of the expert’s own insight.

Together with many of our collaborators, we’ve made great progress in this approach. We have had several webinars in recent weeks that show how we have progressed in ways to support multiple workflows and to help analysts solve problems more quickly, more accurately, and with better ways to share their work than ever before. View these webinars on demand and let us know what other topics you’d like us to cover in future.

Also, if you’re going to SMASH in California, be sure to attend our user meeting or come speak with us in the exhibition hall to continue the conversation on CASE and other NMR-related topics!


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