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ACD/Labs Blog

Ryan Sasaki
To follow up with my post on the “Curse of Knowedge” I thought I would make an attempt to share some more things that we dangerously “assume” you know about, but in fact, you might not. Here, in my opinion, are 5 of the best kept secrets in our NMR software. Features, products, and applications...

Ryan Sasaki
I recently read a great book by brothers, Chip and Dan Heath called Made to Stick. It’s basically a book about how to make ideas stick. It’s a terrific read and I would highly recommend it to anyone who teaches chemistry, NMR, or anything for that matter. There are some great insights in the book....

Ryan Sasaki
Perhaps some readers will believe that I have spent too many posts on the NMRShiftDB debate. I would like to re-iterate that one of my main purposes for creating this blog was to keep the public informed on the world of NMR software. In this particular debate, it has been possible to inform users of...

Ryan Sasaki
So the NMRShiftDB and our comparison to Modgraph and CSEARCH has caused quite a stir. Currently we are still awaiting Modgraph’s response on the following two points: What is the overlap between NMRShiftDB and Modgraph’s NMR prediction databases? Further, with several different database sources how much duplication of data exists across the Modgraph databases? Once that...

Ryan Sasaki
Perfect, of course. But I think we can all realize that it’s not realistic for NMR predictions to be perfect. Chemistry and nature just has too much structural diversity to throw at us. Furthermore, even when the exact structure is in the prediction database, the result may not be perfect. Effects such as solvent, temperature,...

Ryan Sasaki
NMRShiftDB is an open source collection of  chemical structures and their associated NMR shift assignments. The database is generated as a result of contributions by the public and currently contains 19,958 structures with 214,136 assigned carbon chemical shifts. Turns out, it is also a GREAT resource for evaluating the accuracy of NMR predictions. Several weeks...