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ACD/Labs Virtual Symposium

Using Open Resources for Structure Dereplication

The process of identifying known chemical structures is very important for analytical chemists that want to isolate a target compound and need to avoid wasting time and resources on characterizing previously identified analogues. This practice is known as dereplication. For efficient dereplication, one must be able to easily identify characteristic spectral "fingerprints" of compounds in order to identify their structure and have access to databases containing known structures. The 13C NMR spectrum of a compound can be considered a fingerprint since it is virtually unaffected by conditions such as pH, concentration, and solvent effects. It is also largely magnetic field independent, since there are no couplings that could cause variations in stronger or weaker fields. As a result, it is very easy and accurate to predict. To identify experimental 13C spectra, one can consider predicting the 13C spectra of known chemical structures found in "open" chemistry databases (e.g., PubChem) and seeing if there is a match.

View this presentation to learn more about this novel dereplication technique and how it applies to different experimental cases.

Webinar: Using Open Resources for Structure Dereplication

About the Speaker: Dimitris Argyropoulos has worked at ACD/Labs since 2015, first as an Application Scientist and then for the past year as our NMR Business Manager. He has extensive experience in structure determination and characterization of small molecules using NMR spectroscopy and MS, as well as NMR investigation of biomolecules and materials. Prior to joining ACD/Labs, he worked as an NMR Applications Chemist in Greece for the Military Centre for Biological Research, and later as an NMR Applications Laboratory Manager for Varian in the UK.

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