Structure Elucidation Software Review in Magnetic Resonance in Chemistry
A New Tutorial for Structure Elucidation Education
The latest edition of Magnetic Resonance in Chemistry features a special introductory tutorial to Computer-Assisted Structure Elucidation (CASE) aimed at undergraduate and graduate students, and utilizes a free CASE tutorial software package available from ACD/Labs.
The Structure Elucidation Tutorial software is based on ACD/Structure Elucidator Suite, the most advanced CASE system on the market. Structure Elucidator Suite extracts information from various analytical techniques, in all instrument formats, to generate an exhaustive list of potential structures which are consistent with the experimental data provided. The Structure Elucidation Tutorial version includes all the same advanced algorithms and interpretation tools as Structure Elucidator Suite, but does not allow the import or databasing of new experimental data.
Written by Arvin Moser and Brent G. Pautler, the article provides a brief background on CASE concepts and techniques, before discussing the features of the tutorial software, which was released in conjunction with the book, “Computer-Based Structure Elucidation from Spectral Data,” by Mikhail Elyashberg and Antony Williams. The tutorial software provides invaluable structure elucidation experience and skills to students, analytical scientists, and researchers.
In the article, the authors dive into a few key examples drawn from the book, discuss how to interpret the NMR data, and explore their solutions using the software. The experimental data is included with the software so that users may practice the techniques in real time, exploring how various uses of the software can help to solve increasingly difficult structure elucidation problem sets.
Read the complete article in Magnetic Resonance in Chemistry here at
http://onlinelibrary.wiley.com/doi/10.1002/mrc.4487/full and access ACD/Labs’ free structure elucidation education tutorials here at http://www.acdlabs.com/resources/freeware/teaching_se/.
About Advanced Chemistry Development, Inc.
ACD/Labs is an informatics company that develops and commercializes solutions in support of R&D. Our software is used in many industries including pharma/biotech, chemicals, consumer goods, agrochemicals, petrochemicals, food and beverage, academia, and government organizations. We provide integration with existing informatics systems and enterprise-level automation; with sales and support offices worldwide. For more information, please visit www.acdlabs.com. Follow us on Twitter @ACDLabs
About Magnetic Resonance in Chemistry
MRC is devoted to the rapid publication of papers which are concerned with the development of magnetic resonance techniques, or in which the application of such techniques plays a pivotal part. Contributions from scientists working in all areas of NMR, ESR and NQR are invited, and papers describing applications in all branches of chemistry, structural biology and materials chemistry are published.
The journal is of particular interest not only to scientists working in academic research, but also those working in commercial organizations who need to keep up-to-date with the latest practical applications of magnetic resonance techniques.
For more information, visit http://onlinelibrary.wiley.com/journal/10.1002/(ISSN)1097-458Xa
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