New Chromatography Software Keeps Pace With Hardware

Hewlett-Packard Co. 2850 Centerville Rd. Wilmington, Del. 19808 (302) 633-8188 Fax: (302) 633-8916 IN/US Systems Inc. 5809 N. 50th St. Tampa, Fla. 33610-4809 (800) 875-4687 Fax: (813) 623-3708 ISCO Inc. 4700 Superior St. Lincoln, Neb. 68504-1398 (800) 228-4250 Fax: (402) 464-01318 Jandel Scientific 2591 Kerner Blvd. San Rafael, Calif. 94901 (415) 453-6700 Fax: (415) 453-7769 Jasco Inc. 8649 Commerce Dr. Easton, Md. 21601 (800) 333-5272 Fax: (410) 822-7526 JM Science Inc. 5820 Main St., Suite 300 Buffalo, N.Y. 14221-5734 (800) 387-7187 Fax: (716) 634-1970 Justice Innovations Inc. 1240 L'Avenida Ave. Mountain View, Calif. 94043-1426 (415) 969-6122 Fax: (415) 969-6140 Linc Quantum Analytics 363 Vintage Park Dr. Foster City, Calif. 94404 (800) 437-9701 Fax: (415) 312-0303 Micro-Tech Scientific Inc. 140 S. Wolfe Rd. Sunnyvale, Calif. 94086 (408) 255-8701 Fax: (408) 730-3566 Millipore Corp. Waters Chromatography Div. 34 Maple St. Milford, Mass. 01757 (508) 478-2000, Ext. 3571 Fax: (508) 478-5591 Omega Engineering Inc. One Omega Dr., Box 4047 Stamford, Conn. 06907 (203) 359-1660 Fax: (203) 359-7640 Oxford Biomedical Research Inc. P.O. Box 522 1858 Starr Batt Dr. Oxford, Mich. 48371 (810) 852-8815 Fax: (810) 852-4466 Oxford Clycosystems 133-33 Brookville Blvd. Rosedale, N.Y. 11422 (718) 712-2693 Fax: (718) 712-3364 PE Nelson Division of Perkin-Elmer Corp. 761 Main Ave. Norwalk, Conn. 06859 (800) 762-4000 Pharmacia Biotech Inc. 800 Centennial Ave. Piscataway, N.J. 08855-1327 (800) 526-3593 Fax: (908) 457-0557 Rainin Instrument Co. Inc. 5400 Hollis St. Emeryville, Calif. 94608 (510) 654-9142 Fax: (510) 652-8876 Thermo Separation Products P.O. Box 10235 Riviera Beach, Fla. 33419 (800) 532-4752 Fax: (407) 845-8819 Varian Associates Inc. 3045 Hanover St. Palo Alto, Calif. 94304 (415) 424-5756 Fax: (415) 858-0480 The following vendors market software products for use with chromatography instrumentation. For more information about specific products, their capabilities, and prices, please contact these companies directly. Alltech Associates 2051 Waukegan Ave. Deerfield, Ill. 60015 (708) 948-8600 Fax: (708) 948-1078 AMBIS Inc. 3939 Ruffin Rd. San Diego, Calif. 92123 (619) 571-0113 Fax: (619) 571-5940 Analog & Digital Peripherals P.O. Box 499 Troy, Ohio 45373 (513) 339-2241 Fax: (513) 339-0070 Anspec Associates Inc. 50 Enterprise Dr. Ann Arbor, Mich. 48103 (800) 521-1720 Fax: (313) 665-6402 Antek Instruments Inc. 300 Bammel Westfield Rd. Houston, Texas 77090-3508 (713) 580-0339 Fax: (713) 580-0719 Applied Biosystems Division of Perkin-Elmer Corp. 850 Lincoln Center Dr. Foster City, Calif. 94404 (800) 345-5224 Fax: (415) 572-2743 Autochrom Inc. 113 Cedar St., Suite S-6 Milford, Mass. 01757 (508) 478-2670 Fax: (508) 478-0217 Axxiom Chromatography Inc. 11988 Challenger Court Moorpark, Calif. 93021-7122 (800) 441-8888 Fax: (805) 523-2313 Beckman Instruments Inc. 2500 Harbor Blvd. Fullerton, Calif. 92634 (714) 871-4848 Fax: (714) 773-7600 Bio-Rad Laboratories Life Sciences Group 2000 Alfred Nobel Dr. Hercules, Calif. 94547 (510) 741-1000 Fax: (510) 741-1055 Bio-Rad Sadtler Division 3316 Spring Garden St. Philadelphia, Pa. 19104 (215) 382-7800 Fax: (215) 662-0585 Bioanalytical Systems Inc. 2701 Kent Ave. West Lafayette, Ind. 47906 (317) 463-4527 Fax: (317) 497-1102 Dionex Corp. P.O. Box 3603 1228 Titan Way Sunnyvale, Calif. 94088-3603 (408) 737-0700 Fax: (408) 739-4398 ESA 45 Wiggins Ave. Bedford, Mass. 01730 (617) 275-0100 Fax: (617) 275-5529 Fisons Instruments Inc. 55 Cherry Hill Dr. Beverly, Mass. 01915 (508) 524-1000 Fax: (508) 524-1019 Galactic Industries Corp. 395 Main St. Salem, N.H. 03079 (800) 862-6004 Fax: (603) 898-6228 Gilson Inc. 3000 W. Beltline Hwy. P.O. Box 620027 Middleton, Wis. 53562 (800) 445-7661 Fax: (608) 831-4451 As the power of personal computers has grown, so has the capability of chromatography data-handling software. Basic computer-mediated functions, such as instrument control, data acquisition and analysis, file management, and report preparation all have become increasingly available over the last 10 years or so to the wide array of chemistry disciplines that depend on the chromatograph for sample analysis. Now, the current crop of chromatography software also offers such up-to-the-minute enhancements as user-friendly graphical interfaces, the ability to run a number of different experimental programs simultaneously (called multitasking), and the option of transferring chromatography data to other application programs. Chromatography is an analytical process in which gases, liquids, or solids in a mixture or solution are separated by one of several related techniques--by selective adsorption on a medium in a column, for instance--in order to detect and quantify the component substances. Support for several relatively new analysis tools--such as photodiode array detectors, also called diode array detectors--is available. Another significant enhancement is the software's ability to run on a network in what is called a "client/server" configuration. The significance of these recent advances varies according to the particular needs of the laboratory using the system, but choices are expanding. "The biggest benefit of using personal computers in chromatography is the ability to store the actual data points that describe the [charted] peaks," says Greg Murphy, group manager for network products at the Waters Chromatography Division of Millipore Corp. in Milford, Mass. With the data points on file, rather than only the printed or displayed chart results, researchers can later integrate the data in different ways, even trying alternative analyses, Murphy says. For example, one of the most difficult analytical tasks in chromatography is interpreting so-called noisy peaks, or peaks that are not clearly defined, according to scientists and instrument vendors. Today, most chromatography data systems provide mathematical peak-fitting functions that assist in better integrating data so peaks are more clearly visible. Chromatography originally required laboratory workers to measure with a ruler the peaks of a chromatograph as printed by strip chart recorders and to then calculate the area under the peaks for analysis. Sometimes technicians carefully cut these paper peaks out for weighing on an analytical balance. In the early 1970s, devices called computing integrators arrived and were welcomed as replacements for strip chart recorders. Computing integrators drew chromatographs on-screen and were able to calculate the areas under curves for the researcher. Then, in the 1980s, personal computers (PCs) began to take over these chores from computing integrators and have since steadily added capabilities. These computers are now a routine sight in labs that perform chromatography. PC-based chromatography data systems improved on computing integrators by performing more functions. Today, while many labs use sophisticated chromatography data systems provided by the same vendor that supplies their chromatographs, there is also the option of buying a stand-alone software system able to support instruments from many vendors. Perhaps the most obvious change in chromatography data software in recent years is the way it looks on screen. This change is due to the nearly wholesale adoption, by both users and developers of software, of the Windows operating system with its graphical user interface. Instead of the sometimes forbidding text-based screens of the MS-DOS operating system and programs written for it, there are now colorful screens featuring pull-down menus of program options, images called icons to denote files and applications, and multitasking. These enhancements are more than cosmetic, scientists say. "It's definitely easier to work through icons and menu boxes," says Nicholas Milner, a senior scientist at Hoffmann-La Roche Inc. of Nutley, N.J. However, as Milner points out, it's easier only after users have become familiar with Windows. Many--but not all--lab workers have used Windows previously in some other application. If not, they are required to learn two things at once. "Initially, it's difficult to deal with both the complexity of the chromatography software and the newness of Windows," Milner says. Milner uses the Millennium 2020C/S chromatography data system from Waters. In his lab, Millennium is used with eight high-performance liquid chromatographs (HPLCs), also from Waters. In one pharmaceutical study involving food- producing animals, a PC running Millennium controls either one or two instruments, as needed. Milner says that the biggest benefit of the Windows interface for his group is the multitasking ability to control two instruments simultaneously by opening two windows on the screen. Within Millennium, multitasking allows multiple-instrument control, but this feature is not confined to one software application. In a laboratory, for instance, multitasking also would permit a technician to open a word processing program and prepare a report while the same PC simultaneously runs the chro- matography data system to control instruments and acquire data. Another benefit of Windows is the ability to take data from one application and move them into another. This feature is useful for transferring chromatography data to a spreadsheet, for example. There is, however, a more powerful way to move and manipulate chromatography data, through a client/server network architecture. In a client/server network configuration, PCs serve as the "clients" and handle local tasks such as running chromatographs. A larger central computer system is the server and functions as a data repository. Data from the clients travel by network to the server. When a comprehensive data-handling system such as a laboratory information management system (LIMS) is in use, for example- -not uncommon in a networked laboratory--the LIMS will reside on the server, taking in data from the client PCs. Some advantages of the client/server set-up are security and a better use of computing resources. Having a central data repository is more secure than keeping data on individual PCs, and PCs are less likely to be overloaded beyond their storage or computing capacities. Also, having data from many different instruments stored in one location makes report preparation much easier because access to data is greatly simplified. "The biggest benefit [of the client/server approach] for us," says Tom Weber, a biochemist at Synergen Inc., a biotechnology company in Boulder, Colo., "is the ability to transfer data over a network from the PCs to a server and into our LIMS system. When you're running hundreds of samples a week, this is a big time-saver. But it also means that an analyst doesn't have to type all the numbers [into the LIMS] and possibly make mistakes." Chromatography is used at Synergen for analysis of protein purity and for degradation studies of protein-based pharmaceuticals. Sixty HPLCs from Beckman Instruments Inc. of Fullerton, Calif., are used along with five to 10 HPLCs from Hewlett-Packard Co., Palo Alto, Calif. System Gold, a chromatography data system from Beckman, is used to operate the Beckman instruments, and Hewlett-Packard's ChemStation is used with the Hewlett-Packard devices. The client/server architecture is well suited to larger operations such as Synergen's, Weber says. Even midsize labs processing many samples per day can take advantage of similar configurations. In a lab with only a few instruments or one instrument processing only a few samples in the course of an experiment, however, the client/server architecture may represent excess capacity. The client/server architecture improves on this older approach by replacing single-function "boxes" with multipurpose PCs. The client/server architecture may also be beneficial to Milner's work at Hoffmann-La Roche. Milner, who is looking for a way to resolve his laboratory's data-management problems, thinks the client/server approach has possibilities. "File management would be easier with a centralized system," he says. "One person could be responsible for backing up data on a regular basis. And, when you update a program, you would load one version of the new software instead of eight or nine." The current practice in Milner's group is to store chromatograph data on the PC hard disks, and then back up the data on floppy disks. "That's a laborious process because the software incorporates a [spreadsheet] database, and you need to record an entire project rather than an individual chromatogram," he explains. "It takes a long while to back up that many disks, so we are now in the process of going to a tape backup system." Many of the vendors of chromatography data systems offer a version of their software that supports the client/server architecture. These include Beckman Instruments (System Gold); the Waters division of Millipore (Millennium 2020C/S); Hewlett-Packard (Chem-Station/Chem-Server); and PE Nelson, Cupertino, Calif. (Turbochrome). It is not necessary to buy chromatography software from the same vendor that supplies the instrument. Not only are there third-party suppliers of chromatography data systems, but also most of the larger vendors claim that their software will work with instruments made by their competitors. This may not be as easy as they make it sound, however. "You might be able to finagle something where you could almost, maybe, possibly make one vendor's software work with a different instrument," says Synergen's Weber. "But, realistically, their systems are designed to control their own instruments." "What the customer perceives is a very close match between one vendor's instrument and its software," says Alan Koontz, vice president of marketing and sales for Axxiom Chromatography Inc. of Moorpark, Calif. "That's because they've been designed as tightly integrated systems. But it is possible to use HP's ChemStation, for example, with Beckman instruments. It just might not be convenient. What we're trying to do is give users that same tight integration with one software system and instruments from a variety of vendors." Axxiom's data-handling software package, the Pyramid Chromatography Manager, is able to accommodate HPLC, gas, ion, and capillary electrophoresis instruments from any vendor, according to Koontz. The software not only accepts data from all these different devices, but also can be easily customized so that the user interface on each workstation matches the instrument as closely as the software offered by its vendor, he says. The benefit of being able to control many instruments with a single software system might be obvious to researchers who work in the typical lab containing instruments from a variety of vendors. When each different brand of instrument has its own chromatography data system, the result is a collection of data systems with different features, interfaces, and data structures. By contrast, one software system capable of handling data from all of a lab's instruments can simplify data management and training by providing a consistent data format and user interface. One situation in which compatibility between different vendor's products is not yet possible, however, is with photodiode array detectors, Koontz says. "Diode array detectors don't produce an analog signal such as that produced by a UV or fluorescent detector," Koontz explains. "They produce an extremely complex file that the data system has to sort out very quickly. Each vendor uses a different file format and the system must be tailored to that format." For Axxiom, which supports a number of photodiode array detectors in its Pyramid system, it takes "a major programming effort," Koontz says, to add support for a new detector. For labs that are not in the market for comprehensive chromatography data systems, there is also stand-alone software tailored to one central aspect of the chromatography process--data analysis. Typical of this approach is PeakFit from Jandel Scientific of San Rafael, Calif. Peak-fitting software enhances the accuracy of analysis by using non-linear curve-fitting techniques to reduce noise, adjust for backgrounds, and detect peaks that might otherwise be missed. "Our HPLC analysis gives very noisy data," says Vijay Dhawan, a biophysicist in the department of neurology at North Shore University Hospital in Manhasset, N.Y., an affiliate of Cornell University. Dhawan's research on the dopaminergic system in patients with Parkinson's disease uses chromatography to trace the uptake of dopamine by the brain over the course of two hours. "There will be four peaks of different magnitudes throughout the course of the study," Dhawan explains. "They represent the dopamine and three metabolites. "You can see the individual peaks, but they are very noisy, and to separate them arbitrarily becomes very difficult, if not impossible. With PeakFit, you can smooth out the curves and distinguish the four peaks clearly." PeakFit, which runs on a PC, takes chromatography data from the instrument in the form of an ASCII file. Initially, it took Dhawan a lot of time to find the best mathematical functions to fit the curves, he says, but once that was established, the process became "almost push-button." Caren D. Potter is a freelance science writer based in McKinleyville, Calif.

New Chromatography Software Keeps Pace With Hardware

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