Why Use a Computer to Elucidate Structures?
Computer-assisted structure elucidation (CASE) systems have significantly facilitated de novo structure elucidation, especially where the traditional (manual) methods would have been challenging or failed.
As compounds become larger and more complex, the number of possible constitutional isomers increases exponentially. While it may be manageable to resolve structures with 6-8 carbon atoms, as the number of carbon increases, the job becomes exponentially challenging. For example, an unbiased approach to characterizing a structure with 30 carbons means considering a few billion possible isomers.
With knowledge of chemistry, you may still be considering hundreds/thousands of potential structures. Adding heteronuclear atoms further expands the possible combinations. This is a formidable task to solve manually, regardless of your level of expertise.
In addition, the next closest structure to the best structure may only be slightly different, which makes it too difficult to distinguish without the assistance of chemically intelligent software.
CASE ensures that no potential candidate structures are overlooked, and all structural possibilities are considered. The inclusion of chemical shift prediction means that Structure Elucidator will suggest selecting the most probable structure in a fraction of the time of manual characterization.
Structure Elucidator Tutorial
Try the free structure elucidation tutorial with included example data. This limited version is available to introduce computer-assisted structure elucidation (CASE). For best results, use the software as an accompaniment to the book “Computer-Based Structure Elucidation from Spectral Data,” by M. Elyashberg and A. Williams.
Note: This tutorial package includes all the processing and interpretation functionality of Structure Elucidator Suite, but you will not be able to import new analytical data/spectra or save results to the database. This software is for educational use only.
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