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Physical Chemistry

Digital Briefs

New Software and Websites for the Chemical Enterprise

by Stephen M. Trzaska
November 20, 2006 | A version of this story appeared in Volume 84, Issue 47


(1) Materials Explorer 4.0 is a software tool that provides advanced modeling capabilities for investigating the structure and properties of materials at the atomic and molecular level. Materials Explorer 4.0 supports evaluation of interaction potentials, backed by extensive analysis and editing utilities, as well as comprehensive libraries to create powerful and flexible representations of materials for real-world applications. The software enables powerful modeling and analytical capabilities for a full spectrum of molecular dynamics, including organics, polymers, biomolecules, metals, semiconductors, crystals, and phase transitions. Materials Explorer 4.0 can be configured for both Windows and Linux-based computing environments. Fujitsu,

(2) Rational Numbers is a software application designed for identifying small organic compounds from mass spectral data. This application treats small molecules as mathematical partitions and then summarizes the data in a visual format. Rational Numbers can also search chemical databases, such as PubChem, for compounds with molecular structures that are consistent with mass spectra data. The program has the capability of combining spectral files from different types of mass spectrometers in both positive- and negative-ion mode, using both accurate-mass data and integral-mass data, and analyzing all of the data from one compound as a single data set. The software is available with a dedicated Linux workstation. MathSpec,

(3) Dotmatics Browser is a Web-based tool for querying, browsing, and visualizing biological and chemical data. Useful for research-based data-mining, the browser provides ultrafast browsing, color-coding, structure navigation for fast scanning, annotations, and chemical inventory and property information. The browser includes 2-D and 3-D plotting, bar charts, tabular displays, and export tools. Dotmatics Ltd.,


Vitic is a chemically intelligent toxicity database and management system that can recognize and search for similarities in chemical structures. It offers a structure and substructure searchable means of finding toxicology data and is continually updated. Users can access toxicological data, as well as public and proprietary data, including chemical structure, supporting information, and details of experimental protocols and literature references. Vitic offers management tools that enable data to be stored in-house in a secure, user-friendly database. The database also allows access to previously unpublished toxicology data. Lhasa Ltd.,


Intute: Science, Engineering & Technology offers a free, easy-to-use tool for discovering Internet resources for teaching, learning, and research. The site covers the physical sciences, engineering, computing, geography, mathematics, and environmental science. This set of resources includes both unique problems and solution information for a wide range of subjects, including gas laws, kinetics, electrochemistry, and solubility. The site doesn't contain a search engine, but users can scroll through each subject to look at the available resources and problem sets. The website is configured to work optimally when viewed with Internet Explorer. Intute: Science, Engineering & Technology,

(4) Chemistry Central is an open-access website that brings together peer-reviewed research in chemistry from a range of open-access journals. All the original research articles on the site are made freely and permanently accessible online immediately upon publication. Chemistry Central features articles from Geochemical Transactions and the Beilstein Journal of Organic Chemistry. Journals featured on Chemistry Central incorporate special features to make them suitable for chemistry-related content. For example, authors can submit their figures as ChemDraw or ISISDraw files and see an instant thumbnail preview showing how the Web version of the figure will appear. As well as viewing the latest research highlights and content from featured journals, users can discuss articles, submit manuscripts, and sign up for e-mail alerts. Chemistry Central will publish peer-reviewed research in chemistry and make it immediately available online. Chemistry Central,

Stephen M. Trzaska writes Digital Briefs. Information about new or revised electronic products can be sent to


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