Digital Briefs | February 2, 2009 Issue - Vol. 87 Issue 5 | Chemical & Engineering News
Volume 87 Issue 5 | p. 32
Issue Date: February 2, 2009

Digital Briefs

New Software and Websites for the Chemical Enterprise
Department: Science & Technology

Open-Access Chemistry Dictionary Available


Chemists, chemistry students, and science writers, rejoice! The free Chemistry Dictionary for Word Processors v2.0 is now available for download at www.chemistry-blog.com/dictionary. In early 2008, University of North Carolina, Chapel Hill, graduate student Adam Azman got tired of his word-processing program erroneously underlining “misspelled” chemical names and terms in his documents. He didn’t want his “prolines” converted to “pralines,” and he didn’t want to overlook chemical names that were actually misspelled while speeding through the time-consuming spell-check process. So, Azman took matters into his own hands and created a custom chemistry dictionary containing some 18,000 words. The new and improved version 2, released at the end of 2008, now holds approximately 104,000 chemicals and chemistry terms—thanks to a lot of tedious work and a collaboration with Antony Williams, host of the open-access chemistry search engine and database ChemSpider. Azman’s custom dictionary, which does not overwrite other user-derived dictionaries, is compatible with both Microsoft Office and Open Office. Instructions for installing or upgrading the dictionary accompany the new version’s downloadable file. In response to Azman’s post announcing version 2 of the dictionary on “The Chemistry Blog,” one blogger wrote, “Awesome! My thesis and I thank you very, very much.”www.chemistry-blog.com/dictionary

Software


Advanced Chemistry Development Labs (ACD/Labs) launched a new data-handling desktop product for NMR spectroscopists in mid-January: ACD/NMR Workbook with NMRSync technology. After data importation, the software can automatically process and align the user’s one-dimensional and 2-D nuclear magnetic resonance spectra for a set of several experiments from a single sample. The NMRSync technology then makes it possible to synchronize peak picking and structure assignments throughout the entire dataset, thereby increasing the speed and efficiency of the overall process. For instance, when the user assigns a spectral multiplet in a 1-D proton spectrum, the software immediately assigns all other relevant peaks and correlations to atoms in the chemical sample’s structure. In addition to improving spectral interpretation efficiency, ACD/NMR Workbook allows storage of all raw experimental spectra with their chemical structures, assignments, data tables, and other associated data. This database is then searchable by text, structure, substructure, and spectrum. ACD/Labs, www.acdlabs.com/nmrworkbook

Websites


Chemical Abstracts Service (CAS), a division of the American Chemical Society, started 2009 with a bang by releasing the largest collection of predicted proton NMR spectra worldwide. Scientists can use the 23.8 million NMR spectra to identify and validate synthetic target molecules and can access the database via SciFinder, CAS’s Web-based research and discovery tool. The new spectra supplement the 2.1 billion predicted and experimental properties and data tags already available in SciFinder (www.scifinder.cas.org). This collection of spectra was put together through an agreement with software company. ACD/Labs. CAS, www.cas.org

ChemTube3D is a free website that provides interactive 3-D animations of important organic chemistry reactions, such as Diels-Alder (shown) and SN2 substitution reactions, for students needing visualization and teachers needing educational tools. The site, created by a team of researchers at the University of Liverpool, in England, currently offers approximately 100 different animated reaction sequences with supporting information on reactivity and spectroscopy, as well as 30 interactive pages devoted to topics such as atomic and molecular orbitals, electrostatic surfaces, and vibrations. Users can control which part of the reaction they would like to see in 3-D—from bond-breaking events to transition states—and view it from any angle, thanks to the open-source viewer Jmol that ChemTube3D employs. The site also features a new section on solid-state crystalline structures, with options to display unit cells, coordination polyhedra, and entire lattices. University of Liverpool, www.chemtube3d.com

 
 

Lauren K. Wolf writes Digital Briefs. Information about new or revised electronic products can be sent to d-briefs@acs.org.

 
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