October 26, 2007
by Ryan Sasaki, NMR Product Manager, ACD/Labs
A few months back, I pointed you to Steve Coombes’ workflow when working with ACD/Structure Elucidator.
Phil had a very nice section in his presentation about the “fringe benefits” he was able to derive outside of the main goal of the project, “Automated Structure Verification”.
Specifically, Phil pointed to a couple of fringe benefits:
1) A spectral database is grown as a result of the automated structure confirmation. This database is heavily searchable and can be used as a resource within the company. Building the database is part of the workflow. No extra work needs to be done.
2) The software provides an assignment starting point. In running the verification algorithm, the software automatically attempts to assign multiplets in the 1D and 2D spectra, provides feedback of the quality of those assignments, along with the ability to easily edit them:
Anthony Macherone also mentioned automatically storing data in a searchable database as an additional benefit to conducting automated structure confirmation in his presentation.
On a different application, Steve Coombes spoke a lot about the additional benefits he receives out of ACD/Structure Elucidator.
In this presentation Steve really stresses the knowledge management angle from Structure Elucidator. Sure, the software can help elucidate the chemical structure of unknowns, but it also supports the ability to store the knowledge you gain from working on your data.
In Steve’s opinion this is what separates ACD/Labs software from many other packages out there. The “ability to extract the information and knowledge for further use”
It’s not just the ability to build databases with structures and spectra. The key is the ability to assign that data electronically and store it in a searchable database. That’s knowledge.
And of course by retaining that knowledge through electronic assignments, you can share that knowledge with the software by training the predictions and improving elucidation and verification performance.
I’d like to thanks these guys for teaching me a nice “marketing” lesson. It’s not always about the main application of the software. Always be on the lookout for “fringe benefits”