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ACD/Labs Blog

Ryan Sasaki
I’ve spent a lot of time over the past couple of years visiting both scientists and directors in Pharma and having discussions around the concept of automated structure verification, whether or not there is enough characterization being done on screens, libraries, purchased compounds, etc. Whether the possibility exists to do more characterizations and whether companies...

Ryan Sasaki
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...

Ryan Sasaki
In yesterday’s post I pointed you to an article that has become the most accessed article of all time in the Journal of Cheminformatics, co-authored by representatives of ACD/Labs. This article is a very comprehensive outline of the different approaches, developments, and successes of the development of CASE (Computer-Assisted Structure Elucidation) systems . I hope...

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
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...

Ryan Sasaki
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...

Ryan Sasaki
This is a continuation of a series of posts that began here. I learned an interesting lesson a few years ago when I was presenting our software on-site to a group of chemists. I began the demonstration by opening up an FID. The response from most of the room was a mix of confusion as...

Ryan Sasaki
This is the continuation of a series of posts that began here. Have you ever worked in an environment where there was a walk-up NMR lab? If yes, were you fortunate enough to have software in your office or lab where you could view, process, and print out your own plots at your convenience? If...

Ryan Sasaki
This post will mark the beginning of a series of several posts. Please note that for this particular series I am talking mostly about medicinal or synthetic chemists who acquire their own NMR data in an open access environment. Many chemists in the industry use our software, and when we were doing market research and...