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ACD/Labs Blog

There are numerous ways that the 3D structure of a molecule can be elucidated, including the use of our own ACD/Structure Elucidator software. I had the chance to sit down with Dimitris Argyropoulos, our NMR Business Manager, after SMASH 2019 and discuss 3D structure elucidation and the technology involved in its current and future use.

Reliable structure verification of candidate molecules is at the very core of any successful chemical discovery or development program. NMR provides unprecedented levels of information for unraveling the actual structure of compounds, and is an essential tool for chemists to confirm that they made what they intended to make. Read on to learn about ACD/Labs' efforts in the area of structure verification.

At ACD/Labs, we are celebrating the 20th birthday of ACD/Structure Elucidator, our most powerful computer assisted structure elucidation (CASE) product. Much like a calculator, CASE is a tool for speeding up spectral analysis and verifying the results of de-Novo Structure Elucidation. CASE has made an amazing impact on our ability to elucidate compounds quickly and accurately by NMR, and has helped spectroscopists solve some of the most challenging elucidations. To better understand how CASE will influence research and development in the coming years, let’s look back on how it has evolved these past 20 years with respect to advancements in modern technology.