Taking the Bias Out of NMR Structure Verification

November 8, 2017

Webinar: Taking the Bias Out of NMR Structure Verification

Structure verification is a key activity that an NMR spectroscopist undertakes every day. Reliably labelling structures as 'correct' or 'incorrect' is not always an easy task and is often entrusted to automated systems for execution. It is not uncommon, however, that the proposed structure that the recorded dataset is to be checked against is biased by the chemist submitting it. Several recent developments have been made in an attempt to reduce this bias, like using multiple 2D spectra and employing Combined Concurrent Verification. Even with these advances, however, initial bias from the chemist may skew the proposed structure and produce a false positive result.

With Unbiased Verification this initial bias is removed, and experimental data is used to generate chemical structures using a Computer Assisted Structure Elucidation system. The entire process is seamless to setup and will produce a quality ranked list of structures that best match the spectra.

Intended Audience

  • Users of manual or automated structure verification by NMR who want to have maximum confidence in their results and avoid false positives
  • NMR trainers/instructors who want to see examples of misleading NMR data and how to avoid it

Presented By

Dimitris Argyropoulos
Dr. Dimitris Argyropoulos (NMR Business Manager) was born in London, UK and obtained his PhD from the University of Athens, Greece. After a short stint at the Military Centre for Biological Research in Athens he moved to Varian Inc., in Darmstadt, Germany as an NMR Applications Chemist. In 2007 he accepted the position of NMR Applications Laboratory Manager for the new NMR Applications Lab of Varian in Oxford, UK. He remained in Oxford after Agilent purchased Varian, with added responsibilities in the FTMS, MRI and LC-MS laboratories. Since 2015 he has been working for ACD/Labs as an Application Scientist and, for the past year, as an NMR Business Manager. Dr. Argyropoulos has extensive experience in structure determination and characterisation of small molecules using NMR spectroscopy and MS, as well as NMR investigation of biomolecules and materials. He has participated in numerous conferences over the years presenting about new software and hardware techniques used for structure elucidation.

Hosted By

Brent Pautler
Brent G. Pautler (Application Scientist) obtained his Ph.D. from the University of Toronto where he gained valuable experience in complex mixture analysis by several spectroscopic and spectrometric methods including LC(GC)/MS, fluorescence spectroscopy, and NMR spectroscopy. Prior to his graduate work, he completed his B.Sc. in Chemistry at the University of Waterloo where he was heavily involved in a variety of research and student activities. After a brief Postdoctoral Fellowship at University of California Davis, Brent joined ACD/Labs where he is now an Application Scientist helping scientists apply ACD/Labs software to address their challenges.