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.
Reflecting on 20 Years of Computer Assisted Structure Elucidation: What CASE has Achieved and What Lies Ahead
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.
What do you think of when you hear the word predict? Before I started grad school, I probably would have answered that question with crystal balls and fortune tellers. In reality, scientific predictions are calculations based on empirical evidence - not gut feelings. When used appropriately, they play an integral role in expediting academic and industrial workflows, reducing instrument time, and ultimately, saving money.
Studying chemistry can open up many career paths since it can be applied in a variety of fields. In fact, an understanding of chemistry helps provide answers to almost every question about the world and helps makes us more informed consumers. To support students pursuing a career in chemistry, ACD/Labs recently collaborated with Pearson to help undergraduate students learn about the relationship between spectroscopic data and chemical structures.
PANIC 2018 explored the many ways applied NMR is being used in practical day-to-day applications and reaffirmed that with innovation comes a drive for knowledge management.
As 2017 comes to an end, Daria Thorp, President and CEO of ACD/Labs, looks back the company's 23 year history, and recounts some of its notable solutions, including ACD/Spectrus, ACD/Name and ACD/Percepta. She also discusses Luminata, ACD/labs' award winning impurity control informatics solution, which was introduced earlier this year.
Join us next week in beautiful Baveno, Italy, for SMASH 2017. This year’s organizing committee took the light-hearted step of naming each session/workshop after the name of a popular song. Staying with this theme, we are organizing our Software Symposium titled “Stairway to Heaven” on Sunday, Sept. 17th, where we intend to present to you all of the very exciting developments in the world of ACD/Labs.
Structural Elucidations of NMR spectra, whether combined with other analytical techniques, or on their own, are akin to the challenges of the most complex cryptic crosswords—maybe the kind you find in the weekend editions of The Guardian, or The Times—but much, much tougher with some clues sometimes missing. At least that’s why I believe some of our internal experts and application scientists like the challenges of solving these “puzzles” on a regular basis.
Back in 1996, I recall someone saying that prediction software such as ACD/Labs NMR Predictors would eliminate the need to run lab experiments, which would be replaced with “paper chemistry”. Organic chemistry researchers were even more cynical because they believed that nomenclature software - like ACD/Name - would enable students to avoid learning nomenclature rules. Overall, the faculty were concerned that ACD/NMR Predictors and ACD/Name put their jobs at risk. Fast-forward 21 years later, and I find myself a part of the ACD/Labs team that makes all these wonderful things possible.