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ACD/Labs Blog

This application note highlights how Unbiased Structure Verification (UBV) in ACD/NMR Workbook combines advanced structure generators with the finest ranking systems to select the ‘best structure’ corresponding to an NMR dataset.

This webinar will highlight automated structure verification (ASV) tools and delve into when to use the different type of structure verification, what types of NMR experiments to use to get the best results, and how to effificently get the most from your ASV deployment.

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.

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...

Computer Assisted Structure Elucidation (CASE) was proposed as a technique in 1968 with the intention of using spectroscopic data and computing power to determine the structure of an unknown compound. It rapidly evolved into a method that relies on NMR spectra, mass spectra and other information. The aim of CASE is to always find the...