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ACD/Labs Blog

I've already described the Bosutinib fiasco in my last entry, and finished with a teaser that we would be back for more commentary on this topic.  We plan a series of tests of our algorithms and systems to see if our software could have been used to prevent a situation like this. The main question...

For many years I have been looking for a high profile public case that represents a good example of why an automated NMR structure verification system can help prevent bad things from happening. We all know these types of examples exist, but they don't generally become public knowledge.  Yes, I've blogged about this topic many...

Reality #1: LC/MS has become the primary analytical check for the medicinal chemist. I Love NMR, but it's the reality So how did we get here? Clearly there a lot of reasons, but one of my hypotheses is based on the evolution of open access and the walk-up environment. No doubt that moving away from...

Reality #1: LC/MS has become the primary analytical check for the medicinal chemist. I Love NMR, but it's the reality Reality #2:  More often than not, NMR spectra are merely glanced at: Sometimes interpretation is based on the presence or absence of one peak (did my reaction go to completion?) How often are NMR spectra...

When I created this blog several years ago, one of the first links I added to my blog was to Stan's NMR Blog. Over the years I have had the pleasure to meet Stan who is a wonderful individual. His blog is very interesting, Stan is incredibly knowledgeable, and I really enjoy his writing style. ...

Recently I finished a great book that made me think about different things on a lot of different levels. The book is called The Black Swan and the author is Nassim Nicholas Taleb.  In short, a black swan is defined as an event, positive or negative, that is deemed improbable yet causes massive consequences.  From...

Above is a picture of an example output of our automated structure verification routine. This highlights one of the strengths of our automated verification approach, one Phil Keyes calls a "fringe benefit" (See slides 39-42) in that following verification, you get an estimated assignment starting point. The output is a report, or spectrum file that...

This is a continuation of a series of posts that began here. In the previous post of this series, I discussed how chemists can extract multiplet reports in journal format on the fly using the same procedure to re-cut integrals in the spectrum. Well in addition to having this nice reporting tool, the software can...

This is a continuation of a series of posts that began here. In my last post, I promised to address how, by simply spending 2 minutes re-cutting their integrals, a chemist can extract much more valuable information from their spectra. The #1 thing in our NMR software that blows chemists away is the production of...

This is a continuation of a series of posts that began here. Here's a short and sweet one. In my last post, I talked about how having immediate access to the processed data is something that most chemists like. From there, for a lot of chemists the workflow is very simple. Let's just get the...