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Increasing the Efficiency of Complex By-products Research with ACD/Structure Elucidator

An intuitive interface and expert algorithms helps scientists extract answers from analytical data collected from a broad array of instrument makes and types.


Toronto, Canada (December 3, 2012)—ACD/Labs is pleased to announce that the Medicinal Chemistry department of Hautes Etudes d’Ingenieur (School of High Studies in Engineering) in Lille, France, will be utilizing ACD/Structure Elucidator to help streamline ongoing research efforts.
ACD/Structure Elucidator will be used by the research laboratory of Phillipe Gautret, 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 immensely powerful at elucidating the complex and exotic structures formed in very low amount in some organic syntheses.
Structure Elucidator was found to be suitable for the lab’s work in part due to two key features of the software: 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 their research efficiency, both by aiding structural verification and helping to elucidate reaction mechanisms by elucidating the complex structures of some by-products.
Learn more about ACD/Structure Elucidator:
Follow the regular feature, Elucidation of the Month, using Structure Elucidator:
Advanced Chemistry Development, Inc. (ACD/Labs) is a chemistry software company that develops and commercializes enterprise and desktop solutions to support R&D efforts, and preserve and re-use legacy chemical and analytical knowledge. ACD/Labs’ areas of expertise include unique knowledge management solutions; spectroscopic data processing and interpretation for NMR, MS, LC/MS, IR, UV, other optical, and hyphenated instrumental techniques; chemical structure confirmation, verification, and elucidation; impurity, metabolism, and degradation research; ADME-Tox and physicochemical property prediction, and property-based lead optimization; chromatographic method development and optimization; and chemical nomenclature. We also provide integration with existing Informatics systems and undertake custom projects including enterprise-level automation. (


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