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ACD/Labs Blog

Ryan Sasaki
One of the unique features that ACD/Labs software has embraced over the years is something called spectrum-to-structure integration. It’s the idea of not only attaching a chemical structure to a piece of analytical data but to also assign that data to pieces of the chemical structure. This topic gives me a good opportunity to show...

Ryan Sasaki
Last week I blogged about Phil Keyes’ and Anthony Macherone’s applications of NMR software towards automated structure confirmation. 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...

Ryan Sasaki
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...

Ryan Sasaki
Yesterday I blogged about how Phil Keyes has applied automated structure verification at Lexicon Pharmaceuticals to help validate compound registrations in an open access environment. Links to the latest performance statistics of our automated structure verification solution for both 1D 1H and combined 1D 1H and 2D HSQC structure verification can be found in the...

Ryan Sasaki
Several posts back I pointed you to a couple of articles ACD/Labs were involved in with regards to automated structure verification. I have pointed to these articles, but I have spent little time talking about it. I will now. For those new to this idea, it involves using software to automatically confirm the consistency between...

Ryan Sasaki
For those of you out there who do Metabonomics (or want to), you might be interested in learning more about what ACD/1D NMR Processor can do to help you process and analyze your data. Here are some things you should consider when evaluating software for this use: Very good processing algorithms are required. It think...

Ryan Sasaki
I have returned from SMASH after an enjoyable week in Chamonix. What a truly beautiful place. It was great to be in that atmosphere with many nice people from all over the world. I also must applaud the organizing committee for doing another wonderful job of coordination. I already find myself looking forward to next...

Ryan Sasaki
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...

Ryan Sasaki
And no…this one is not about Indirect Covariance 🙂 I am very pleased to inform you that a new article on Automated Structure Verification based on the combined verification algorithms in ACD/Labs NMR software is now available for early view online at: http://dx.doi.org/10.1002%2Fmrc.2034 This is a follow up to an article that was written last...

Ryan Sasaki
I’ve blogged and pointed a little bit to the ChemSpider service over the last few months. It’s a service that my former colleague, Tony Williams along with others is working on, so I think it has great potential. It looks as if they have taken another step in the right direction by allowing users to...