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ACD/Labs Blog

Ryan Sasaki
An article co-authored by several ACD/Labs scientists, the Russian Academy of Scientists, and ChemZoo, Inc. has been generating a lot of interest over the past year. In fact, this article entitled, “Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist’s dream“ is the most accessed article of all time, on the Journal of Cheminformatics website....

Ryan Sasaki
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...

Ryan Sasaki
A few months back, I referenced Derek Lowe’s excellent blog, "In the Pipeline" Some of the most interesting entries for me are: Backtracking, Necessary, and UnnecessaryI Can Has Ugly Molecules? Oops. One of the take home messages for me, is when Derek says, "False Negatives and False Positives are waiting in your dataset, depend on...

Ryan Sasaki
I’ve been away for the better part of the last few months, haven’t been able to spend anytime blogging, and I apologize for those of you who have subscribed to the blog and anticipate hearing from me on a regular basis. During my travels I have had a lot of discussions about ACD/1D NMR Assistant...

Ryan Sasaki
Great post from Derek Lowe from In the Pipeline the other day talking about the dangers of not quality checking those fine-looking starting compounds for your project. Chemistry happens and yes, mistakes do too. In fact, it appears that Derek has been on a kick as of late referring to personal QC. I Can Has...

Ryan Sasaki
I’ve blogged several times about the progress and applications of automated structure verification with the help of ACD/Labs software. There are really two main approaches right now: Combined verification which includes automatically verifying the correspondence between a proposed chemical structure and the 1D 1H and 2D HSQC spectra. I’ve blogged about the publications and applications...

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...