SCIENCE & TECHNOLOGY
DIGITAL BRIEFS
Online
NEW SOFTWARE AND WEBSITES FOR THE CHEMICAL ENTERPRISE
The Directory of Organic Chemistry
Software
Research collects relevant information about organic chemistry research world wide in order to facilitate collaborations in this field. It can be searched by expert ise, country, or last name. http://organic worldwide.net/directory
COSMOtherm software connects stateof-the-art quantum chemistry with fluidphase thermodynamics based on a sound physicochemical theory It calculates a large variety of fluid-phase and vapor-liquid properties as solubility, partition coeffi cients, pKa, vapor pressure, and entire phase diagrams. In addition, it provides several properties rele vant for pharmaceul tical, agrochemical,
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tion format. Full-spectrum search speeds are greater than 5,000 compounds per second. Spectral I D is compatible with Windows XP. Thermo, http://www.ther mo.com DACS Digital Strip-Chart Recorder emulates what a typical strip-chart re corder yields: chromatogram, retention times, and peak areas. Analog data are col lected on the DACS system through an en hanced analog-to-digital interface. Raw chromatography data are saved to disk {every 0.001 second. All acquisition dialogs display a real-time raw signal and a filtered end-of-process signal. Sample data can be exported in ASCII format, and ASCII da tafilescan be imported for processing. The software runs on Windows. Gow-Mac, http://www.gow-mac.com
ChemBank is a collection of data about small molecules and resources for study ing their properties, especially their ef fects on biology. It is a source of data for cheminformatic analyses intended to as sist chemists who are designing novel compounds or libraries and biologists who wish to identify small molecules that can be used to perturb a particular bio logical system. T h e Small Molecule Bioactives Database contains chemical structures and biological activity data for more than 2,000 compounds, primarily from published sources. http://chem bank.med.harvard.edu
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KnowlfAll Informatics System, and environmental research. By virtue of its quantum chemical basis, it is applicable to a range of organic and inorganic com pounds. COSMOtherm runs on Windows, Linux, and some UNIX operating systems. COSMOlogic, http://www.cosmologic.de Spectral ID V 3.0 is software for search ing multiple spectral libraries used by sci entists conducting materials identifica tion and research in various chemical industries. By matching the pattern of a
specific spectrum to the reference spec tra stored in the library, researchers can solve analytical problems. More than 50 Fourier transform IRand Raman spectra collections are available in high-resoluDigitalBriefs is written by Janet Dodd, who can be reached
[email protected] HTTP
//WWW.CEN-0NLINE.ORG
Academic Edition, is a free, downloadable software package for chemical structure drawing, publishing, and spectroscopic analyses. It enables users to draw struc tures in 2-D and 3-D; to perform IR and Raman functional group analysis; to process IR, NMR, and Raman spectra; to access the Sadtler spectroscopy hand books; and to generate high-quality labo ratory reports. The software and database tools can be used by students, teachers, and researchers at any level. In the organ ic chemistry curriculum, they help teach students fundamentals of structure, bond ing, and spectroscopy; in the analytical chemistry curriculum, they teach advanced spectroscopy and spectrometry tech niques. Bio-Rad, http://academic.know itall.com EPOCH, the Electronic Program for Or ganic Chemistry Homework, introduces the concept of e-leaming to students and educators of organic chemistry. Students can use the online homework program to master the concepts taught in class. In structors can choose from a built-in prob lem set or compose their own problems to issue online assignments for regular courses. The feedback mechanism can be used to understand and correct the com mon mistakes made by students. Teachers
can contribute to the growing database of ready-to-use problems. http://epoch.
chem.uky.edu W r i t e N o t e is a Web-based research and writing tool that helps students organize references and write papers. It enables stu dents to use library resources and properly identify their sources. With this software, li brarians can teach students to focus on the quality content available from their institu tion's subscription resources and websites. And professors and instructors can rein force the principles of citing the works of others. It is sold as an annual, sitewide sub scription to an institution and is customized
for each campus. ISI ResearchSoft, http://www.isiresearchsoft.com Organic Chemistry OnLine is an in teractive website that uses Chime to assist undergraduates with organic chemistry. Students having difficulty visualizing 3-D organic compounds will find help in the Li brary module, which contains structural and NMR data for 50 organic compounds. The other four modules, Structure & Bonding, Spectroscopy, Stereochemistry, and Functional Group Reactions, have tu torials, which consist of a series of short reviews, and problem sets to help students grasp difficult concepts. http://home work.chem.uic.edu/NEXT.HTM
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