Books and Software: Books and Software - Analytical Chemistry (ACS

---

books and software

Data Mining with Spotfire Pro 4.0 Spotfire Pro 4.0 Spotfire, Inc. One Broadway, 8th Fl. Cambridge, MA 02142 617-621-0340 http://www.spotfire.com List price: $995 per user per year Requires: Windows 95 or Windows NT 4.0 Spotfire Pro is a PC desktop application intended to facilitate access, analysis, and visualization of data residing in databases or on the desktop. This review covers version 4.0. Version 4.2, which has expanded Web capabilities, including online technical support and a “collaborative portal” for exchanging information, is also available. According to the manual, version 4.0 is database-independent and capable of extracting 1 million records or more from commercial databases, such as Oracle. Although I did not test this claim, I did find that the program provides a versatile way to visualize data as two- or three-dimensional plots, with color as a fourth dimension of information. Spotfire rapidly and effectively generates multicolored scatter plots, histograms, bar graphs, and pie charts based on any parameters chosen from the data. Clever options allow the use of color gradients, as well as marker size and shape, to expand the scope of the data. This can be done easily, maximizing the program’s ability to augment the natural pattern-recognition capabilities of humans. Despite these features, Spotfire Pro is aimed at users who are not computer specialists. Using it requires minimal prior knowledge, and installation from the provided CD-ROM was straightforward and completed in ~10–15 min, using ~20 megabytes (MBs) of hard disk space (on a 256-MB, 500-MHz NT computer). Most computers will easily meet the specified minimum requirements: a 32-MB, 100-MHz Pentium computer with 15 MBs of available hard disk space. For data sets with >10,000 records, a 64MB, 250-MHz computer is recommended. In addition, the manual accompanying Spotfire Pro is well written and illustrated with excellent tutorial examples chosen from sample data sets. The periodic table data Sample plot generated with Spotset includes records for fire’s periodic table tutorial. 75 elements, each con-

550 A

A N A LY T I C A L C H E M I S T R Y / A U G U S T 1 , 2 0 0 0

taining the name of the element, 6 of its properties, and its coordinates in the Mendeleev periodic table. With this set, the fundamental operations of the program, including setup, visualization axes selection, and visualization property choice are explained. So, for example, one can plot electronegativity on the x-axis, ionization energy on the y-axis, and ionic radius on the z-axis. To obtain complete information from any data point in the plot, one just clicks on its marker and the information appears in a window in the lower right-hand corner of the plot. Among the other sample data sets are a combinatorial chemistry database, a structure–activity database that includes results from 6 assays performed on 960 compounds, and a principal component analysis database from a combinatorial chemistry application. Internally, both sample and user-supplied data are stored in a proprietary format to speed the graphic display process, but Spotfire can interface with standard programs, such as Excel. Data can be imported readily from the Windows clipboard, from text files, or by using object linking and embedding or open database connectivity formats. Spotfire also provides information about data files in HTML format, and simple printed reports can be produced using the “print wizard” included in the software. However, the export options for visualizations are limited to either Windows bmp or jpeg formats. The program is said to be a Web-enabled desktop application, but a user must install a special plug-in, called the Spotfire Discovery Server, to achieve full Web export capabilities for data and reports. This plugin is not supplied with the program and is presumably available as an option for an additional fee. Which brings the reviewer to this package’s big drawback: cost. Spotfire Pro 4.0 is an elaborate plotting program, albeit one with minimal computational capabilities, which certainly can be used for “data mining”—the comprehensive visual analysis of complex data sets. If the user is clever enough to discern what trends should be sought, this program will facilitate that search. Whether it would be sufficiently useful in that context to justify its exorbitant price ($995 per user per year) is a question each prospective user will have to answer. It is this reviewer’s reaction that the high cost exceeds the anticipated benefits. Reviewed by Charles L. Wilkins, University of Arkansas

BOOKS RECEIVED Capillary Electrochromatrography and Pressurized Flow Capillary Electrochromatography Ira S. Krull, Robert L. Stevenson, Kavita Mistry, and Michael E. Swartz

books and software

HNB Publishing 250 West 78th St. New York, NY 10024 2000, 240 pp, $54 This book covers the basic principles of CEC, including pressurized flow variations and electro-HPLC. Method transfer, conventional modes of separation, and the advantages and limitations of CEC/PEC are also explored in this edition. This book is a valuable guide for chemists, molecular biologists, and pharmaceutical scientists. Supercritical Fluid: Methods and Protocols Edited by John R. Williams and Anthony A. Clifford Humana Press 999 Riverview Dr., Ste. 208 Totowa, NJ 07512 2000, 256 pp, $99.50 This book describes the various techniques and applications of supercritical fluid extraction. Detailed step-bystep instructions are given to allow the reader to perform several applications. Additional discussions, background information, and common pitfalls are also discussed. Novices and experienced investigators and analysts will find this book useful.

SOFTWARE RECEIVED

Aspen 4.0 Telecation 7112 West Jefferson Ave., Ste. 307 Lakewood, CO 80235 800-584-9964 http://www.telecation.com $24,000 starting price Requires: Windows 95, NT, or higher The latest release of the Aspen LIMS program features conditional color formatting that changes record text and background colors based on user-defined criteria. The property helps users visually identify samples by due dates, hold times, and other important characteristics. In addition to other changes, Aspen’s forms, queries, and reports are now open to the user, permitting system administrators to modify the program interface for customized applications.

CE in the Pharmaceutical Industry Practical Applications for the Analysis of Proteins, Nucleotides and Small Molecules August 28-29, 2000, San Diego, CA USA

Automated Mass Spectral Deconvolution and Identification System (AMDIS) 2.0 National Institute of Standards and Technology 100 Bureau Dr., Stop 2310 Gaithersburg, MD 20899-2310 301-975-2008 http://chemdata.nist.gov/mass-spc/amdis/ Free Requires: Windows 95, 98, NT AMDIS is an analysis tool for GC/MS and LC/MS that was developed at the National Institute of Standards and Technology (NIST) to help verify international cooperation with the Chemical Weapons Convention Treaty. The program is available free of charge to researchers in academia and industry. AMDIS extracts individual compound spectra from mixtures analyzed by chromatographic/MS systems. The Grob mixture library and a chemical weapons library are included in the package. Additional libraries tailored to specific applications are available with the purchase of the NIST98 Mass Spectral Library ($2090), which includes toxicology, flavor and fragrance, EPA, FDA, and other spectral collections.

Presentations and workshops will be devoted completely to practical concerns to strengthen the use of CE within the pharmaceutical industry. Please browse the symposium website for program updates, abstract submission form, and travel and registration information.

www.casss.org/cepharm

Sponsored by the California Separation Science Society

A U G U S T 1 , 2 0 0 0 / A N A LY T I C A L C H E M I S T R Y

551 A