Software
Scanning for Structures is provided to ease removal of the prooccasionally experienced some problems, gram. A 300 dpi or higher resolution scan- however, in inserting structures through ner supporting the TWAIN interface is OLE.) recommended for scanning. A simple noKekulé also has an extensive set of frills program that you can use to control drawing features, such as sprout rings, TWAIN-compliant scanners is also inbuilt-in orbitals, and user-modifiable temcluded. A hand-held scanner would be plates; support for superscripts, submore convenient than a flatbed for scanscripts, and symbols; and a built-in atomic ning bound journal articles for personal valence check. An important difference bibliographic databases. between structures created with Kekulé Kekulé for Windows Kekulé can convert graphic files in and those created with most commercial PSI International, Inc. TIFF format or bitmaps taken from the chemical drawing software is that the 810 Gleneagles Court, #300 Windows Clipboard. For storage, it uses Kekulé structures are chemically signifiBaltimore, MD 21286 its own STR format, which retains the con- cant (i.e., there is a connection table asso410-821-5980; 410-296-0712 (fax); nection table information. Kekulé can ciated with the structure).
[email protected] (e-mail) read and write ChemDraw format, MDL's Kekulé comes with a 217-page user's Version 2.0a; $695 (commercial); ISIS sketchfilesin both binary and text manual that includes illustrations from ac$325 (academic); $199 (student) form, MACCS MOL files, Daylight's tual screen images. It also includes a 20Document scanners, which are becoming SMILES strings, and Beilstein's ROSDAL page tutorial on basic structure converformat. A special version can also read sion and drawing that gives step-by-step a common computer peripheral in laboWIMP file format. It can communicate instructionsforconversion of the sample ratories, offer users the ability to include image. Although the tutorial material is adscanned graphics in reports. When they through DDE with communication software. You can create queries for chemical equate for structure interpretation feaare combined with optical character recdatabase searching and toggle into a tures, it is inadequate with respect to the ognition (OCR) software, printed text can query mode that allows you to enter "any" drawing capabilities of the program. be converted into computer-readable information. Kekulé for Windows is a one-of- bond types (such as "any ring" or "any The manual is organized as a referdouble") that are tailored for database ap- ence to all the commands available. Some a-kind software package that uses a similar technique (called optical chemical rec- plications. Structures that are created of the materials are so technical that can be exported to other applications via ognition) to convert chemical structures they might be better handled as sidebar bitmaps, metafiles, or through OLE. (We into graphical formatted files that can be items. The manual has a list of error mesmanipulated. This capability offers analytical chemists a convenient way to enter chemical structure information into databases and LIMS. This ability is essential if you need to enter large numbers of chemical structures into such databases. The only alternative is to manually input the structures into the system by drawing, and this method is time consuming and expensive, even for well-trained staff. The drawbacks associated with chemical structure input have also made building a personal database impossible for many chemists. Kekulé makes it possible. If you are in the process of building an in-house database, you should look into this program. Kekulé runs under Microsoft Windows 3.1 or higher and requires a minimum of 4 MB RAM, at least a 386 CPU, and 2 MB Kekulé Viewer allows users to compare the original scanned image (right) and the Kekulé of hard disk space. An uninstall program interpretation (left). Errors can be marked for later processing or corrected immediately. 1216 A
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sages, a brief glossary, sample DDE scripts, ROSDAL examples, scanner setup information, atom data assumptions, and an index. Extensive context-sensitive online help is available within the program. Although the documentation adequately describes every aspect of the program, first-time users may find it difficult to locate the information they want. We tested the speed of Kekulé conversion on a 50-MHz 486DX2 computer with 8 MB RAM. It took 22 s to convert a TIFF image of taxol to chemical structures without user intervention. Such speed is impressive compared with the time required to draw the structure manually. However, totally automated operation is not always possible; user input is sometimes needed to resolve ambiguous interpretations such as a choice between NO and HO. The accuracy of the chemical structure conversion depends on the quality of the scanned image itself. A scan that is too light or too dark can cause problems in the interpretation process. For users who have a large number of chemical structures to convert, the program can deal with multiple images in batch mode. In this mode, the program takes its best guess and logs the results to a file. A program called Kekulé Viewer is included to display converted structures in a slideshow fashion. Even though the program is fairly good at guessing ambiguous structure details, you must always verify the converted structure. At the end of the conversion, the interpreted structure is overlaid on the original scanned image and the user is warned of any valence problems. Manual adjustments of thefinalconverted structure are sometimes needed. The program occasionally has problems interpreting crossed bonds. Although brackets enclosing structure sections are interpreted most of the time, parentheses in such cases are not. The program interprets 1111 ' as stereo "up" if a solid • is not present. The user interface has some unconventional features. For example, the Cut,
Instant EPA's IRIS Copy, and Paste commands are not diACS Software rectly under Edit in the pull-down menu; 1155 16th St., N.W. they are grouped under a Clipboard submenu. A customizable icon bar that is com- Washington, DC 20036 202-872-4564; 202-872-6067 (fax); mon to newer Windows programs is
[email protected] (e-mail) available—for example, to explode group formula you click on a bomb icon. During $240 (nonmember); $215 (member and academic) image conversion the program displays several numbers indicating stages and phases (which are not explained in the Instant EPA's IRIS is a Windows application designed for scientists working in toxmanual) instead of a simple percentage icological, environmental, regulatory, and indicator. Kekulé is a unique product in this cate- health and safetyfieldswho need informagory for desktop computers. It can be use- tion about hazardous chemicals. Produced directly from EPA's IRIS publicaful for chemists who need to convert tion, the program contains all of EPA's inmany chemical structures from scanned formation files in a hyperlinked and sources. Although there are some rough edited document complete with a complex edges that might be improved, the prosearching system and offers features gram delivers what it promises. Reviewed by Ching-Wan Yip, Yue-Lingsuch as instant help, a glossary of medical Wong, and Raymond E. Dessy, Virginia terms, and buttons with hyperlinks to rePolytechnic Institute and State University,lated publications. Information of interest can be exported to a printer or to magBlacksburg, VA 24061-0212. neticfilesfor use in customized reports. The software requires Windows 3.1 or higher, a 1.44-MB floppy disk drive, 30 MB SOFTWARE RELEASED hard disk space, 640 KB RAM, and at least 2 MB extended RAM. PeakSolve Galactic Industries 395 W. Main St. Salem, NH 03079 608-898-7600; 603-898-6228 (fax) $495
PeakSolve, a peak-fitting application for Windows, canfithundreds of peaks over thousands of data points—available memory is the only constraint. The software accepts more than 150 data formats and can output graphs and data to any Windows-supported device. Preprocessing routines such as baseline correction and data smoothing are available, together with basic mathematical functions. With the program spectroscopists and chromatographers can detect, separate, and quantify unresolved peaks and determine information such as peak positions, widths, heights, and the areas of overlapping peaks. Minimum system requirements include Windows 3.1, a 386 CPU, VGA display, and a math coprocessor.
MS Calculator SoftShell International 1600 Ute Ave. Grand Junction, CO 81501-4614 303-242-7502; 303-242-6469 (fax) $99
MS Calculator is a stand-alone application that runs on Windows or Macintosh systems and allows researchers to interpret mass spectra by calculating all possible formulas for a given mass. Based on the original application that has been used for years by researchers at the Swiss Federal Institute of Technology, the program allows users to enter constraints on element counts, mass percent for an element, and the number of double-bond equivalents. The list of possible formulas produced can be sorted by mass, element, mass percent of an element, or double-bond equivalents; it can also be copied to the Clipboard for use in other applications.
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