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ACD/Labs Blog

Ryan Sasaki
You may or may not be aware that version 10 of ACD/HNMR and CNMR Predictor now offer the option to generate predictions using a neural network algorithm. For those of you who have followed ACD/Labs for years, you may observe this as an intriguing development. Since the release of our NMR prediction packages many years...

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
Wolfgang Robien and Modgraph Consultants, Ltd. have responded to my latest comments and findings on the evaluation of our NMR predictions vs. the NMRShiftDB.  Let me first begin by saying that over the last 24 hours, ACD/Labs was informed by Modgraph representation that my claims on this blog regarding CSEARCH and Modgraph’s NMRPredict were not...

Ryan Sasaki
Peter Murray-Rust and Tony Williams have added their two cents to this debate on their respective blogs. Peter provides a great justification on providing open access to scientific information: In the case of NMRShiftDB I am firmly of the opinion that it leads the way in opening access to scientific information. If the community wishes...

Ryan Sasaki
If you have read my earlier post, you will be aware of Wolfgang Robien’s critique of the NMRShiftDB. Following this critique, Tony Williams from the ChemSpider Blog  and Peter Murray-Rust from the Unilever Cambridge Centre for Molecular Informatics replied to Wolfgang’s comments. Well now, it appears that Wolfgang has responded to Tony’s comments.You can find...

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...