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NEW SOFTWARE AND WEBSITES FOR THE CHEMICAL ENTERPRISE. Chem. Eng. News , 2003, 81 (46), p 71. DOI: 10.1021/cen-v081n046.p071. Publication ...
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DIGITAL BRIEFS

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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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