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ACD/Labs Blog

Arvin Moser
Looking for the next big pharmaceutical drug among natural products is a growing endeavour. However, a common drawback to working with natural products is the limited amount of sample. With a sample limitation, acquiring a 13C NMR spectrum within a reasonable time can be an issue. Rather than wasting instrument time on a 13C NMR,...

Arvin Moser
Depending on the experimental conditions, signals from exchangeable protons such as NH and OH can be present on a 1H NMR spectrum. A key to interpreting a 1H NMR is distinguishing between CHn protons (where n = 1, 2 or 3) and exchangeable protons. Acquiring an 1H-13C 2D NMR experiment can assist in this process,...

Arvin Moser
As would-be elucidators dive into an elucidation for an organic unknown, narrowing down a single molecular formula (MF) becomes vital in simplifying the elucidation. However, one hurdle quickly leads into another. As the total atom count adds up, the number of possible isomers increases just as much (See Table and Graph below). I can’t imagine...

ACDLabs
Let me begin by stating my experiences with elucidations on organic molecules. I have led over 60 training sessions attended by chemists and Spectroscopists from Academia to industry around the world. Some more successful than others—this came down to expertise of the attendee. I have also conversed with dozens of chemists/Spectroscopists, experts and non-experts, at...

Ryan Sasaki
Gary Martin has added a comment to an earlier post I wrote on Indirect Covariance and was kind enough to post an updated publication list on this topic. I have simply copy and pasted his comments in this post to provide more exposure to his list: Ryan, it has been a while since you updated...

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
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
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
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...