The Golden Age of Computer Assisted Structure Elucidation (CASE)
This article discusses the history of computer-assisted structure elucidation (CASE) and how it has continuously improved over the past 50 years.
Webinar II: What’s in my NMR tube? An overview to the process of structure characterization
The second session in this two-part webinar series will continue with unknown structure elucidation using CASE. We demonstrate how by using a molecular formula, CASE can find the chemical structure that best fits the data.
CASE: Current and Future Perspectives
CASE is a powerful approach for elucidating complex chemical structures. In this article, Mikhail Elyashberg and Dimitris Argyropoulos discuss the most likely directions in which CASE will evolve based on its synergistic relationship with advances NMR experiments and computational chemistry.
Structure Elucidation—3 Most Common Challenges with CASE and How to Approach Them
In this 45-minute webinar we will cover the typical workflow of CASE: generating MCD, options for structure generation, and ranking of results; in addition to the common problems of the technique: Non-Standard Correlations, spectral ambiguity/deficiency, and symmetry, along with the best approaches to overcome.
Polymer Mixture Deconvolution via NMR Spectroscopy and ACD/Labs Database
The use of ACD/Labs databasing tools to build an isomeric database to characterize an isomer chlorinated mixture.
Generating 3D Models Using NOESY/ROESY Data in ACD/Structure Elucidator
This webinar will address how to use 1D and 2D NOESY/ROESY spectra to generate possible stereoisomers from a flat structure, and how to elucidate the ‘best 3D structure’ in agreement with your NMR data.
CASE Study for an Undergraduate Organic Chemistry Class
This article examines the use of ACD/Structure Elucidator to facilitate the teaching of NMR spectroscopic principles and its application in de novo structure elucidation of large complex organic molecules in an upper level organic chemistry class.
NMR-Based Computer-Assisted Structure Elucidation (CASE) of Small Organic Molecules in Solution: Recent Advances
CASE (computer‐assisted structure elucidation) first appeared in the late 1960s but really gained traction in the 1990s as more information‐rich 2D NMR experiments were developed. In this article, we discuss the strategies of CASE for small organic molecules in solution. Cognitive grounds and the principal CASE flow‐diagram, as well as the main obstacles impeding structure...
Towards unbiased and more versatile NMR-based structure elucidation
Computer-assisted structure elucidation (CASE) is composed of two steps: (a) generation of all possible structural isomers for a given molecular formula and 2D NMR data (COSY, HSQC, and HMBC) and (b) selection of the correct isomer based on empirical chemical shift predictions. This method has been very successful in solving structural problems of small organic...