 August 2000
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 Volume 9, No. 8, 40, 41, 42, 44, 47. Refining Functionality The newest capabilities in chromatography data systems
For the past few years, the major trends in chromatography data systems (CDSs) have been increasingly sophisticated system control, the addition of built-in or external databases, and the continuing shift to Windows NT and Windows 2000. When we interviewed companies this year, the most common enhancements were upgrades that address U.S. Food and Drug Administration (FDA) requirements for electronic records and signatures found in 21 CFR (Code of Federal Regulations) Part 11. These regulations contain the criteria under which the FDA will consider electronic records “to be trustworthy, reliable, and generally equivalent to paper records and handwritten signatures executed on paper.” The final ruling was published on March 20, 1997, and has been in effect since August 20 of that year. Although the FDA rules provide guidance on what is acceptable for electronic records, they do not explicitly state every step in the process; therefore, companies have implemented various ways of meeting the regulations. The market for CDSs continues to grow about 11–13% annually and should reach $450 million this year, according to Strategic Directions International, Inc. (SDI), of Los Angeles, a leading analytical instrument market research firm. SDI attributes the growth to an increase in the LC market, an increase in R&D spending (especially by pharmaceutical companies, which account for about 25% of the CDS market), and the need to organize data from high-throughput screening. Agilent Technologies, Waters, and PerkinElmer are considered to be the three largest vendors, according to SDI. After that, the exact ranking of companies becomes much more problematic, depending on what is included with the sales. Alphabetically, they are Beckman Coulter, Dionex, Hitachi, Scientific Software, Inc., Shimadzu, Thermo LabSystems and ThermoQuest, and Varian. Agilent Technologies Of greater significance in the Agilent camp is the release of the new 32-bit Cerity NDS (Networked Data System) for Chemical QA/QC. With the Cerity systems, Agilent decided to split the software into two separate versions, one targeted at the chemical and petrochemical market and the other aimed at the pharmaceutical market. The Cerity Chemical QA/QC product currently controls up to eight Agilent single-channel 6850 GCs, an instrument designed especially for the routine production environment. All communication with the instrument is based on local area networks, which permit operation over long distances. Later this year, software drivers will be available to control the Agilent 6890 GC and the older 5890 GC. Existing ChemStation methods can be imported into Cerity Chem, and ChemStation users can upgrade to the new software at a reduced cost. The user interface in the chemical version of Cerity is very sample-centric, which is an essential feature for most petrochemical facilities. A work list of samples to be run is provided along with tabs for accessing the instruments under control and editing the methods to be used. The other version of Cerity is for pharmaceutical QA/QC. This product has yet to be released. According to product manager Wolfgang Winter, the company is hoping to start shipments by the end of the year. Compliance with 21 CFR Part 11 is a major feature of the software, which provides version control, enhanced security, and an automatic audit trail to increase its appeal to pharmaceutical customers. In addition to controlling its own 6890, 35900 A/D, and 1100 series LCs in a 2-D mode, Agilent plans to offer control of Waters Alliance instruments, also in a 2-D mode. Agilent and Waters signed an agreement last year in which each company agreed to provide access to its control codes, but not for 3-D chromatography (i.e., diode-array detectors). Waters Millennium32 has a pattern-matching software option that enables individual chromatograms to be compared quantitatively. The software determines how much two separations differ and where the areas of difference are contained. According to the company, the major use of the software should be in the comparison of peptide maps from digestion of recombinant proteins. There is another option for Hanson tablet dissolution systems.
21 CFR Part 11: www.fda.gov/ora/compliance_ref/part11/ PerkinElmer Support for 21 CFR Part 11 is an integral part of the Turbochrom software, which numbers several large pharmaceutical companies among its customers. PerkinElmer continues to have a close relationship with PE Biosystems, which owns the source code and markets the PE Informatics SQL*LIMS, developed by the same organization that originally developed Turbochrom software. PerkinElmer plans to add support for the Agilent 1100 LC system with the variable UV detector. An agreement to sell the WINBSR chromatography reporting package from Blaise Software has also been finalized. Beckman Coulter The Beckman Laboratory Automation Operation (LAO) in New Jersey introduced the next-generation Pinnacle last year and began shipping version 1.0 earlier this year. In July, the company will begin shipping version 1.1, which includes enhanced 21 CFR Part 11 operation and reporting. Also included in version 1.1 is a strong link to the Beckman LIMS product LabManager. All products run under Windows NT, and Beckman has discontinued enhancements for its older, multiplatform Peak Pro software. According to Jack Korpi, product manager of Pinnacle, Beckman Coulter has seen a shift recently toward the pharmaceutical market and away from the chemical and petrochemical market. “This is probably due to the pharma market needing to upgrade their systems for regulatory compliance,” said Korpi. “The petrochemical market doesn’t have that driving force.” Instrument control does not play a major role in Pinnacle software, but the company plans to add support for the popular Agilent 1100 LC around the end of the year. Beckman also markets the instrument-oriented 32 Karat software. Version 3.0 controls up to four of the company’s System Gold HPLC systems, while the recently introduced version 4.0 controls up to four P/ACE capillary electrophoresis (CE) instruments. Mobility calculations have been added to the CE version, and they should help Beckman continue to maintain an industry-leading position. Dionex Continuing its push into the LC market, Dionex sells its Summit LC system with Chromeleon 6.1, a software package that also controls instruments from other suppliers, including the Agilent 5890 GC, 6890 GC, and 1100 LC. Dionex is unusual among software vendors in that it provides full support for the Agilent 1100 Diode Array Detector. The software provides a full suite of features that support the requirements of 21 CFR Part 11, including a complete security system, system validation tools, detailed audit trails, and an integrated electronic signature system with automatic record locking. According to Jim Schibler, software marketing manager for Dionex, Chromeleon is one of the major reasons the company believes it is fast approaching the number three position in the LC market after Waters and Agilent. In the future, Dionex plans to extend the reach of Chromeleon through an LC/MS partnership with ThermoQuest. This enhancement will have the Chromeleon software controlling the Finnigan AQA benchtop mass spectrometer in LC as well as IC applications. Hitachi Scientific Software, Inc. Because SSI does not have much competition for its special services, the company continues to expand and add customers. The company has become the de facto industry expert in instrument control, and each additional OEM adds to its knowledge base. SSI’s success is also due to its constant stream of upgrades, which usually number at least two per year. SSI has just released version 2.7 of its EZChrom Elite client–server CDS, which includes a new, now nearly requisite, Electronic Signatures capability and an enhanced Audit Trail function. In addition to the Agilent GC products, including the Agilent Micro GC, EZChrom Elite controls nearly all the Agilent 1100 modules, and diode array capabilities are available as a separate option. It also controls the Varian CP-3800 GC and Varian (Chrompack) CP-2002 and CP-2003, which makes EZChrom unique, at least for now. Soon the company will introduce version 2.8, which will include control of Shimadzu LC and GC instruments, and some enhancements for 21 CFR Part 11 such as multiple electronic signatures. Shimadzu While the GC instruments are currently controlled with an older, 16-bit application, Shimadzu plans to add GC capability to CLASS-VP in version 7 before the end of the year. Other enhancements in CLASS-VP version 7 will include a client–server architecture that can remotely monitor and control instruments. What about version 6? That will be a special version marketed only in Japan. But Shimadzu has now stopped further developments on its Japanese-originated product and will use CLASS-VP exclusively in the future. Thermo LabSystems and ThermoQuest Thermo LabSystems’ Atlas CDS was rated tops among pharmaceutical customers, according to the SDI report. It was rated a close number two to SSI’s EZChrom in overall product ratings. According to marketing manager Tony Johnson and Atlas product manager Ian Jennings, LabSystems will continue to try to address the needs of the pharmaceutical industry, and the Thermo corporate structure will likely have little effect on that initiative. With Atlas 2000, LabSystems’ latest version of its CDS software, the company has included additional reporting capabilities for statistical and summary reports, effectively making the previously offered Blaise software, WinBSR, redundant. Also supported is Windows 2000, making LabSystems one of the first to use the new Microsoft operating system. Along with Windows 2000 comes support for Windows Terminal Server (WTS), which allows LabSystems to give customers a “thin-client, low-bandwidth” software architecture more along the lines used in LabSystems’ older Multichrom system. Multichrom ranked number three in the SDI report, which proves that you don’t need a client–server architecture to satisfy customers. LabSystems does not plan to do any more development work on Multichrom, but it provides all Multichrom customers with a support contract get a free upgrade to Atlas. More than 24,000 channels are using LabSystems software at present, and the company had revenues of about $40 million for 1999, with 42% from the United States and 35% from Europe. LabSystems now has more than 90 people (out of 260 employees) dedicated to its Pathfinder Professional Services organization, which provides implementation solutions for its customers. LabSystems also claims that it has reduced the time it takes to perform installation qualification, operational qualification, and performance qualification tests on Atlas from nearly six months to a few weeks, owing to automation in the testing. ThermoQuest’s ChromQuest 3.0 client–server package controls multiple ThermoQuest LC modules and the Trace GC systems, plus the Agilent 5890 and 6890 instruments. The Thermo software story is similar to Beckman’s, with one package targeted at the heterogeneous environment (in this case, Atlas) and another targeted for instrument control applications (ChromQuest). Allan MacDonald, product manager of ChromQuest, explains that the company has a significant portion of its sales in the pharmaceutical market and has therefore concentrated heavily on upgrading to meet the 21 CFR Part 11 requirements, in addition to adding client–server architecture in version 3.0. Last year, ThermoQuest purchased Thru-Put, a Florida company that provides the Target DB software. Target DB adds Oracle database and reporting to various chromatography software programs, including Turbochrom, Agilent, and now ChromQuest. Varian With its purchase of Rainin Instruments, Varian has renewed its commitment to the LC market; version 5.5 includes control of the older Rainin HP/HPX/HPXL pump modules and the ProStar 710 Fraction Collector. Version 5.3 added a wide variety of Varian ProStar LC modules to the control menu. Rewritten Method Editors are now more flexible, with a spreadsheet-like format for entering set points and conditions, and the ProStar 330 PDA software has been updated to include real-time isograms. Summary
Terrance A. Rooney is a computer consultant in Santa Rosa, CA. He worked for 21 years in the analytical instruments industry, developing and marketing scientific software programs. He received his Ph.D. in physical-analytical chemistry from the University of Iowa. Comments and questions for the author may be addressed to the Editorial Office by e-mail at tcaw@acs.org, by fax at 202-776-8166 or by post at 1155 16th Street, NW; Washington, DC 20036.
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