Extensive online help is available; however, it is not always context-sensitive. Sometimes several topics are presented in one long paragraph instead of being divided into logical sections, and it can be hard tofindthe information needed. TableCurve 3D can fit up to 37,000 equations. Users can select from more than 453 million linear equations and up to 170 nonlinear equations. It can also fit the data in background. However, in doing so, you will not be able to restore TableCurve 3D until the computation is completed. We tested the speed of TableCurve 3D's calculation on a 33-MHz 80486 DX with 8 MB of RAM and a 33-MHz 80386 DX/ 80387DX with 8 MB of RAM. A sample data set with 48 data points (mini-tour #1) is included with the program. To fit this set to all the linear equations took 27.5 s on the 80486 and 52.8 s on the 80386/ 80387. During this process, ~ 14,000 equations were fitted and 222 suitable candidates were found. It took 3.4 min for the 80486 to find the 383fittedequations to fit nine predefined equation sets involving 37,000 equations on a data set with 55 data points (minitour #2). The same calculation took 7.2 min on the 80386. We performed energy calculations on the propane molecule, varying the two dihedral angles. (This was performed using HyperChem, a molecular modeling package, which will be reviewed in the Oct. 15 issue of Analytical Chemistry) This is essentially a cosine energy surface. The best fit given was a polynomial equation. However, one can custom fit a cosine function to the data. At the end of thefitting,a surface-fit graph and a list of successfully fitted equations (in the order of r2, degree of freedom, adjusted r2, F-statistic, or overall standard error) are displayed. The graph is updated as you select a different equation from the list. A residuals graph—a numerical and a statistical summary for the corresponding surface-fit graph—can be generated to aid in the selection of the appropriate equation. TableCurve 3D also allows you to exclude selected data points from thefittingprocess without going back to the original datafilefor editing. Selected data points can be toggled between active and inactive.
A nice TableCurve 3D feature is the ability to graphically adjust parameters, which is particularly useful in setting up user-defined functions. You may have to manually adjust the parameters to get a reasonable starting condition. You can choose from an array of options to customize the graph for presentation purChrom Perfect Direct poses. One can adjust the view and illumination angles, colors, grids, and labels. Superscripts, subscripts, and symbols are supported in titles, a feature that is crucial to scientists, especially chemists who often need to use these formats. Animation allows you to view the graph as it rotates. The main feature is the one-click automatedfitting.For casual users, this is a Chrom Perfect fast and convenient way to look at the Justice Innovations trend in your data. With the fitted equa1240 L'Avenida Ave. tion, you can predict the data. For this Mountain View, CA 94043 type of user, it does the job very well. With 415-969-6122; 415-969-6140 (fax) all the customizable functions, it could Version 6.07; $3395 also meet the needs of more sophisticated users. You can add two nonlinear, eightChrom Perfect is an extensive data acquiparameter user-defined functions to the sition and analysis package that is PC predefined equations. TableCurve 3D has DOS-based and GLP compliant. Because it a nice, though sometimes overwhelming, has no instrument control, it cannot autouser interface. A lot of buttons and varimatically read instrument operating condiables are available from which to choose. tions, separation parameters, or error Overall, we rate the documentation ex- conditions. It is designed for older instruments that are not integrated with a PC . cellent. It has a good user interface, reasonable pricing, and is useful for chemists Chrom Perfect is sold as a core prowho want to venture into 3D surface fitgram with separately priced modules. I ting. To fully utilize the power of the proevaluated the following modules, all of gram, you may need a basic understand- which are necessary to fully assimilate ing of curvefittingand a background in chromatographic data: graphic overlaystatistics. As the manual repeatedly points ing chromatograms ($395), batch reproout, you must interpret the results very cessing and subtracting chromatograms cautiously. Extrapolation can be danger($395), custom report generator ($395), ous. For example, in the potential energy and analysis and presentation of multisurface our user-defined fitted cosine no- ple chromatographic runs ($395). There is tion works outside the data set; the polyalso a size-exclusion chromatography nomialfit,however, fails beyond the range module ($995), a PCB analysis module of the experimental data. Ranking of data ($995), and other application-specific softby r2 can also be deceptive. The 3D data- ware. Evaluation-only versions of the fitting capability of TableCurve 3D is a software that allow users to re-analyze data powerful tool for investigating the relation- that have been collected elsewhere are ship between experimental data and a sci- available at substantially reduced prices. entific model. Three-dimensional data fitThe main menu is logically laid out for ting is a starting point for a new level of an experienced chromatographer who data manipulation. needs to analyze unique chromatograms Reviewed by Ching-Wan Yip, Yue-Lingand batches of multiple samples. The docWong, and Raymond E. Dessy, Virginia umentation is complete and easy to unPolytechnic Institute and State University,derstand. The software allows access to Blacksburg, VA almost every parameter that a serious
Assimilating chromatographic data
Hi
Analytical Chemistry, Vol. 66, No. 18, September 15, 1994 925 A
Software chromatographer would want to modify. Because of this, however, a casual user or technician may be overwhelmed by the choices available for examining plots, reanalyzing data, and checking calibration curves, to name a few. Installation requires a reasonable knowledge of PCs. Installation and configuration of the data acquisition card, the activator, and the software took about two hours. When the PC is booted, background data collection software and the foreground main program are loaded. From here, you can either leave Chrom Perfect while still collecting data or remain in the program to analyze data. An advantage of this software is that chromatography data acquisition is performed in the background as aTSR (terminate and stay resident) application and does not interfere with other DOS operations, including network drivers. There were no problems when data were collected while using applications on a PCLAN (Novell NetWare 3.31). Chromatograms from disks can later be analyzed when the foreground program is operating. This allows the PC user to run other programs without dedicating the PC to data acquisition. The main program, Direct, includes building and updating methods and calibration, creating and modifying sequences for automated processing, and generating data reports. As stated before, the auxiliary modules are essential. Some inter-
esting features beyond the rudimentary chromatography minimums include the ability to graphically reintegrate chromatograms by hand with exacting baseline placement—the chromatograms are then saved as annotated manual net peak area; to bind the raw data, the collection method, the integrated peak area tables, and the calibration data; to use a full complement of timed events for difficult baseline integration; to numerically autosequence the raw data files; and to choose from extensive calibration options such as multiple external standards, updates from mixed multicomponent standards, multiple curve types, and source file tracking for each point. For the package to be better integrated into a multiple-vendor lab, it would be helpful if it were available for Windows. Like any non-Windows software package, Chrom Perfect lacks a standard interface. Therefore, simple tasks such as rescaling graphs, retrievingfiles,calling up menu bars, selecting and customizing multiple windows, using hot keys, designating available printer drivers, and applying DDE links to other software are unique to Chrom Perfect and must be learned to use the software effectively. For lab workers who do not want to learn unique commands or deal with a new interface, this would be viewed as a liability. (Editor's note: A Windows version of the software is now available.) Justice Innovations has made a major
effort to be GLP-compliant with password protection; read-only protection; and binding of raw data, methods, and report formats. Also, there are system suitability reports as well as audit trails for all data acquired and for changes to methods, calibration, and sequences. Although standalone PC software is tamper-resistant, these measures ensure GLP compliance. Reviewed by Andrew Papas, Polaroid Corp., Waltham, MA
SOFTWARE RELEASED Origin Microcal Software 1 Roundhouse Plaza Northampton, MA 01060 800-969-7720, 413-586-2013, 413-5850126 (fax) Version 3.5; $495
Origin, a Windows-based software package, is designed to acquire, manipulate, and present data for scientific and engineering applications and incorporates a point-and-click interface. The built-in scripting language, Lab Talk, has been extended with object-oriented sets. One improvement over earlier versions of the program is the enhancement of the curve fitter to handle multiple independent variables. The object edit palette allows users to align, size, and group multiple objects. Three new modules are available: real time, peak fitting, and file utilities. HAZOP-PC Primatech 445 Hutchinson Ave. Suite 200 Columbus, OH 43235 614-841-9800, 614-841-9805 (fax) Version 3; $2500
Chromatograms can be plotted with labeled peak names, retention times, and baselines. A section of the chromatogram can be expanded by using a mouse to draw a box. 926 A Analytical Chemistry, Vol. 66, No. 18, September 15, 1994
HAZOP-PC software is designed for hazard and operability (HAZOP) studies. The software incorporates a menu-driven approach that guides the analyst in performing a study. The software supports traditional and procedural HAZOP studies and can be used to copy an entire worksheet of information from one project to another, number worksheet items using the cascade number format, accommodate up to 30,000 lines of text per worksheet, and save user-defined reports. The program supports PostScript printers and features enhanced report filtering for customized reports.
