Mythbusting Software Validation, GxP, and CFR21 Part 11 Compliance
What’s New in Version 2018.1 of ACD/Spectrus and ACD/Percepta

SMASH 2018 in Pictures

Last week I attended the annual small molecule NMR conference, SMASH, in Philadelphia, PA. It’s been an exciting year attending NMR meetings as an exhibitor with ACD/Labs and SMASH is my final stop for 2018. From opening with workshops and user meetings to its final symposium, SMASH was a huge success. Let’s take a look back at the most memorable events from last week in pictures.

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We kicked off SMASH with our user meeting, which featured talks from Cindy Dozier (Invista), Stephan Zech (Amgen), and Steve Coombes (AstraZeneca). While each speaker discussed different applications and functionality of ACD/Labs NMR tools, the overarching theme was simplification and expediting workflows through automation and data management.

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Stephan Zech (Amgen) discussing implementing tools for automated structure verification at Amgen

SMASH3NMR Symposium presenters, Steve Coombes (AstraZeneca) and Cindy Dozier (Invista), along with David Whittaker (AstraZeneca) and the ACD/Labs staff

 

To continue on this theme, Dimitris Argyropoulos gave a presentation on a new, efficient dereplication method and Arvin Moser showcased the exciting new features in V.2018 of ACD/Labs NMR software.

 

SMASH4Dimitris Argyropoulos presenting a novel, more efficient dereplication method

 

At ACD/Labs we are celebrating the 20th birthday of ACD/Structure Elucidator and focusing on how much CASE can achieve. In accordance with this, I gave a presentation on the development of computer assisted structure elucidation (CASE) and how it has led to more broadly applicable tools over the past 20 years. Correspondingly, many presenters at SMASH also focused on structure elucidation. The Symposium on natural product characterization had excellent presentations by Ariel Sarotti and Tim Claridge that addressed new approaches to the problem. The CASE Workshop, presented by Arvin Moser and Pavel Kessler, took place on Monday after lunch. Here, both ACD/Labs and Bruker Biospin gave in-depth presentations on the functionality of CASE and showcased the workflows and potential problems of using computers to elucidate unknown structures.  

  SMASH5Jessica Litman presenting on the development and evolution of CASE

 

SMASH6Armando Navarro (Federal de Pernambuco), the chair of the CASE Workshop, alongside Pavel Kessler (Bruker Biospin) and Arvin Moser (ACD/Labs), the two presenters. 

 

While structure elucidation was on the minds of many at SMASH, efficiently analyzing fluorinated compounds by NMR was also a reoccurring theme. Dave Russell from Genentech addressed both of these topics by presenting optimized 19F methodologies for pharmaceutical structure elucidation. In the same session, Steve Coombes (AstraZeneca) spoke about using Q-NMR for real-life applications, another very popular theme these days. 

 

SMASH7Dimitris discussing his poster on reliably analyzing fluorinated compounds by 13C NMR with Iain Day (University of Sussex)

 

After many in-depth discussions, sometimes it’s nice to kick back, relax and….. solve puzzles as fast as you can in an escape room! During the free-time sessions of the conference, we took to the streets of Philly to see what challenges their escape rooms could throw at us, viewed the Liberty Bell, and paid homage to Rocky Balboa. It was a great time to see a little bit of Philadelphia and spend time with conference attendees in a less formal setting.

 

SMASH8What happens when you unleash NMR spectroscopists in an escape room? They win

 

2cedbd1c-a72e-4a1a-80c2-beaedacae497Liberty Bell Selfie

 

SMASH9Grace Kennedy paying homage to Rocky

 

Finally, a nice touch from the organizers was reserving the Presidential Suite of the hotel as a venue in the evenings for conference attendees to further interact and network.

After 4 days at SMASH we were sad to say goodbye, but are already looking forward to next year’s meeting in Portugal. Keep your eye on our events page to find out where we’ll be next, and we hope to see you soon!

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