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.
The news gets better. This article is FREE for your reading pleasure! As per the policy of the Journal:
“The Journal of Cheminformatics offers scientists the
opportunity to publish their research rapidly in an open access medium
that is freely available online to researchers worldwide. All
manuscripts submitted to the journal are subject to rigorous peer
review. Published material may include electronic supplementary
material, such as animations (e.g. graphical chemical structures) or
data (e.g. spectra) that can be downloaded for a reader’s use.
The Journal of Cheminformatics aims to work closely with
operators of open data repositories such as PubChem. Requests for
collaboration are welcome; please contact the Editorial Office.”
This motivation for this article was to mark the 40 year anniversary of published developments regarding CASE (computer assisted structure elucidation systems).
It a very interesting read that draws from many meaningful publications on CASE over the last 40 years and tracks history to outline some of the approaches that have been considered, implemented, and successful.
Some of the more significant developments such as fuzzy generation, used to deal with the ambiguity of 2D NMR experiments, as well as the determination of relative stereochemistry of large and rigid molecules with many stereocenters are discussed in this article.
I could spend more time talking about this article, but as I’ve already mentioned, it’s FREE and can be accessed here:
Enjoy and feel free to leave any comments for the authors, and I will be sure to get them.