Tony over at ChemSpider takes us on a trip down memory lane to one of the most successful stories surrounding Computer Assisted Structure Elucidation (CASE).
It is also the best example of achieving symbiosis between a spectroscopist (in this case Gary Martin) and software (ACD/Structure Elucidator) I have ever seen.
He is referring to "Solving a structure computationally after 10 years of human effort" that was presented by Gary and Tony at the ASP Meeting in 2003 (It’s a long presentation but skip to slide 44 to get to the meat of the presentation).
There is also a publication on this story.
Tony’s purpose for resurrecting this story is as follows:
Now, we THINK we have it elucidated correctly. However, we would like
to confirm it. Synthesis of the molecule in question, further NMR data
generation and a crystal structure would help finish this work fully.
This is a call to organic chemists to participate in a hobby project.
Anybody want to help? We guarantee a publication etc. The structure is
shown below. Contact me at antonyDOTwilliamsATChemspiderDOTcom. Thanks!
Hopefully someone is willing to step up to the plate.
I’d also like to take this opportunity to, once again, point out that CASE is not simply about piling a bunch of data in a piece of software and getting the answer out the other end. Sure this is possible, but it usually benefits when an experienced spectroscopist works with it and shares their knowledge of the existing chemistry. I think Gary’s story is a perfect example of that.
That being said, in Gary’s case, along with comments I have received from Dr. Shaun Tennant (another elucidator user) in the past, the software is an unbiased approach that will propose some things that the spectroscopist simply might not think about. Knowledge can sometimes be your enemy.