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ACD/Labs Blog

Several months ago, I asked, "How Accurate Should NMR Predictions Be?" Today, I ask how accurate and consistent are actual experimental chemical shifts? In many ways, this post probably should have preceded the one I linked above because in reality, before a discussion about prediction accuracy can begin, the topic of experimental accuracy needs to...

Those of you who have been following this blog through it’s first few month will no doubt have seen a few posts about the comparisons between ACD/Labs, Modgraph, CSEARCH, and the NMRShift DB. For those of you who have not followed this story but are intrigued, you have a lot of reading to do, starting...

So I will be presenting at our annual seminar at SMASH in a few weeks, and I always enjoy doing so. One thing I have picked up on over the years when presenting in our seminars, in addition to other seminars, is that look of curiosity and waiting that appears on the audience’s faces as...

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...

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...

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...

For those of you still interested in following the NMRShiftDB debate, one of their contributors Egon Willighagen (over 900 spectra, Bravo!) sounds off on his blog. You can read his comments here: http://chem-bla-ics.blogspot.com/2007/06/quality-of-chemical-database.html EDIT: This conversation has continued in the following entries (in order): http://acdlabs.typepad.com/my_weblog/2007/06/the_purgatory_d.html http://acdlabs.typepad.com/my_weblog/2007/07/final-note-on-t.html

There are other applications available, no doubt. You can also use TopSpin, VnmrJ, Delta, NUTS, Mestre-C, iNMR (if you are a Mac user) But I am here to tell you that you should use ACD/2D NMR Processor…and it’s not solely because I work for ACD/Labs. When deciding which application to use, there are many things...

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...

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...