NEWS

Increasing efficiency with ACD/Structure Elucidator

The Medicinal Chemistry department of Hautes Etudes d’Ingenieur in Lille, France, will be using ACD/Structure Elucidator to help streamline ongoing research efforts.

The ACD/Structure Elucidator will be used by the research laboratory of Phillipe Gautret at the engineering school, whose work includes the elucidation of complex by-products. Structure Elucidator is the most peer-reviewed, computer-assisted structure elucidation software available today, and has proven to be powerful at elucidating the complex and exotic structures formed in very low amounts in some organic syntheses.

Structure Elucidator was found to be suitable for the lab’s work due to two key features: NMR spectra prediction based on structures, and concise reporting tools. The software makes it possible to predict NMR spectra, complete with chemical shifts and coupling constants, which can then be compared to experimental data to verify chemical structures.

The lab also found the reporting options very valuable, as predictions, experimental results and verifications can be quickly output with format presets, in a variety of file formats.

Dr Gautret is confident that the use of Structure Elucidator in the lab’s daily work will increase research efficiency, both by aiding structural verification and helping to elucidate reaction mechanisms by elucidating the complex structures of some by-products.

Twitter icon
Google icon
Del.icio.us icon
Digg icon
LinkedIn icon
Reddit icon
e-mail icon
Feature

For functionality and security for externalised research, software providers have turned to the cloud, writes Sophia Ktori

Feature

Robert Roe looks at the latest simulation techniques used in the design of industrial and commercial vehicles

Feature

Robert Roe investigates the growth in cloud technology which is being driven by scientific, engineering and HPC workflows through application specific hardware

Feature

Robert Roe learns that the NASA advanced supercomputing division (NAS) is optimising energy efficiency and water usage to maximise the facility’s potential to deliver computing services to its user community

Feature

Robert Roe investigates the use of technologies in HPC that could help shape the design of future supercomputers