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September 2001
Vol. 10, No. 09,
pp 30–35.
Today's Chemist at Work
Focus: Liquid Chromatography


Chromatography data systems: On track at speed

This year’s CDS offerings are more Web-enabled than ever before.

opening artEach year in this review of chromatography data system (CDS) software, we scour the market for the latest trends and advances. This year, the advances have continued unabated, often in the area of increased instrument control and enhancements to make the software most usable and useful for Internet and intranet customers. Of course, not every chromatography workstation is linked to the Internet. For some, it’s simply a complication they would rather not deal with; for others, security concerns are the major reason for resistance. But customers on the leading edge of technology believe that being Web-enabled is a natural, logical extension of sharing their data throughout the enterprise. This view is supported by both science and business. Sharing data and turning it into useful information is a powerful business tool.

In the area of instrument control, the most significant development of the year is the inclusion of the Agilent 1100 liquid chromatography (LC) module and system by several of Agilent’s major competitors, including Beckman, Dionex, Scientific Software, Thermo LabSystems, and Waters. Of course, this story has a familiar ring to it because the same thing occurred a few years ago in the gas chromatography (GC) marketplace when competing companies started including control of the Agilent 5890 and 6890 in their software. This is somewhat of a two-edged sword for software vendors since their customers know that they can buy Agilent LC or GC instruments and still keep their preferred CDS vendor. Ultimately, the customer benefits from a wider choice of solutions.

Another instrument control advancement was the addition of mass spectral detectors into the core data-handling products of LC system vendors, led by Dionex and Waters. Liquid chromatography/mass spectroscopy (LC/MS) is one of the fastest growing analytical instrumentation markets, so this is not particularly surprising.

With Waters adding its ZQ mass detector into its strong-selling Millennium 32 software (now more than 30,000 installations), the market gets even more choice in the extremely competitive LC/MS market. With Varian promising a new LC/MS instrument in the next few months, the torrid market will surely heat up more.

Another development has been the addition of so-called “back-end” data processing software, which allows customers to examine their data in more detail or combine data from several different analytical techniques into a coherent data set. Some companies have achieved this by buying smaller, more specialized companies, as in the purchase of Galactic Systems by Thermo LabSystems to form ThermoGalactic. Others have tried to achieve the same goal by partnering with companies offering data management systems like NuGenesis Technologies (www.nugenesis.com) and Scientific Software, Inc. (www.scisw.com).

The following reviews include summaries of CDS software from several vendors; however, this list is not inclusive.

Agilent Technologies (www.agilent.com)
Last year, Agilent (Palo Alto, CA) introduced two different versions of its Cerity CDS product. The GC-based version (Cerity Networked Data System [NDS] for Chemical QA/QC) was developed by Agilent’s GC team and is targeted primarily at the chemical and petrochemical arenas, where labs tend to analyze in a “sample-centric” environment. The software is available in nine languages and now controls the entire family of Agilent GC instruments, including the 6850, 6890, and the 3000 Micro.

The other version of Cerity is the NDS for Pharmaceutical QA/QC, and it was officially introduced at Pittcon this year with a targeted late fall 2001 ship date. This software is more flexible than the chemical version since Agilent’s market research led it to conclude that pharmaceutical customers were more interested in being able to handle multiple sequences common in the regulated industries. Active handshaking, error checking, automated tracking of serial numbers and firmware revisions, and built-in diagnostics tracking are included in the pharmaceutical version to achieve secure “Level 4” instrument control.

Agilent continues to enhance its venerable ChemStation product. Available in various versions (GC, LC, CE, A/D, LC/MS, and CE/MS), it is probably the most installed chromatography data product. For this year, ChemStation Version A.8.04 adds the ability to control several new Agilent 1100 LC modules such as the capillary LC pump, the preparative LC pump, and the gradient preparative LC pump. For regulated labs, a ChemStation Plus security pack module with secure login is available. ChemStore also offers data management with the Oracle database component.

ChemStation Plus also now includes an optional validation module that provides fully automated support of all instruments controlled through the software. An audit trail provides management of the validation process and of the data. The Oracle 8 (Oracle Inc., Redwood Shores, CA) database now supports chromatograms and spectra, as well as Windows 2000.

BeckmanCoulter (www.beckmancoulter.com)
BeckmanCoulter (Fullerton, CA) markets two CDS products. The first system is the Pinnacle CDS from Beckman’s Laboratory Automation Operations and the second is the 32 Karat control program for the company’s HPLC and CE instruments.

This year, Pinnacle, which is sold primarily to large, multinational pharmaceutical and chemical companies, added control of the Agilent 1100 LC to its list of features. Extensive control and error-checking abilities allow Pinnacle to confirm that set points have been received by the Agilent modules. The modules can be configured and controlled from any Pinnacle workstation.

Dionex (www.dionex.com)
Dionex continues to make the investment in the Chromeleon client server software it purchased several years ago. Recently, Dionex introduced the first mass spectrometer (MS) for the ion chromatography (IC) market by teaming with ThermoFinnigan to offer the Finnigan AQA quadrupole mass spectrometer. This is Dionex’s first foray into the field. The new instrument opens up new possibilities in the IC/MS arena, since Dionex claims about 70% of the ion chromatography market.

By controlling the mass spectrometer with Chromeleon, Dionex is able to offer this MS capability to its existing customers and make it more appealing by reducing the time needed to learn the system.

In its regular market, Dionex provides Chromeleon software for controlling the Summit LC systems, while the PeakNet software (its mainstay for many years) does the equivalent for IC systems.

Gilson (www.gilson.com)
Gilson’s (Middleton, WI) software control program, UniPoint, controls nearly all of the various Gilson LC modules and sample-handling devices. Currently, there are three versions, one for controlling up to three LC systems, one for handling Gilson SFC instrumentation, and the third designed to be paired with the Gilson LC/MS Interface Kit.

Gilson also provides TopPoint software for creating various levels of administrator and user access. Users can log in to TopPoint, select an LC/MS experiment, decide which samples they want to analyze, and then allow UniPoint to conduct the experiments.

Hitachi (www.hii-hitachi.com)
For many years, Hitachi’s (San Jose, CA) LC system software was developed in Germany, as part of its arrangement with Merck in that country. Recently however, Hitachi has decided to forego its own development effort and has begun using the Scientific Software, Inc. program called EZChrom Elite. Hitachi intends to market this program worldwide with its LACHROM system of LC modules.

Justice Laboratory Solutions (www.justiceinnovations.com)
Justice (Denville, NJ) has enhanced its Chrom Perfect Spirit to Version 5.1. The strength of Justice has long been the chemical and petrochemical industries, and the latest version adds to its expertise with a size-exclusion chromatography (SEC) module.

For many years, the Justice reporting engine, ReportWritePlus, has been one of its biggest strengths, with the ability to generate reports in nearly any format a user requires. Version 5.1 software adds SEC functionality, so the program should appeal to users in the polymer and petrochemical industries.

PerkinElmer (www.perkinelmer.com)
PerkinElmer Instruments’ (Wellesley, MA) well-regarded multichannel client-server CDS program Turbochrom was recently reintroduced as TotalChrom. The program was originally developed in California by PE Nelson, but it was transferred to PerkinElmer in Connecticut as part of the separation of the “old” PerkinElmer into what eventually became Applied BioSystems, Inc. (ABI) and the “new” PerkinElmer. When PerkinElmer was split, the Informatics component from PE Nelson was delivered to ABI. The major addition in the new version is the TC Publisher, which enhances the chromatography report generation function to create what the company calls “the most flexible and powerful reporting tool in the industry.” TotalChrom is also supported with Oracle and NuGenesis (Westborough, MA) technology for catalog and querying data.

Scientific Software Inc. (www.scisw.com)
Most of Scientific Software, Inc.’s (SSI; Pleasanton, CA) focus in the past year has been on introducing CyberLAB, a “knowledge engineering system” for retrieving and indexing data. Currently, SSI is involved in a patent dispute with NuGenesis Technologies over a part of this system. However, SSI has certainly not neglected its roots—CDSs.

SSI is currently the world leader in supplying CDSs to original equipment manufacturers (OEMs), who bundle the SSI-based software with their own instruments. SSI recently announced the signing of an agreement with Hitachi Instruments to supply EZChrom Elite, and also announced its continuing cooperation with Shimadzu.

Just a few months ago, SSI began shipping EZChrom Elite, Version 2.8. In this version, customers can now be summoned by e-mail or pager when an access violation occurs in the system. This promises to be an extremely useful feature in regulated industries. The new software also includes a data file, which stores every result, not just the most recent results. Audit trails are included.

For customers who wish to write their own enhancements, the Elite ToolKit has been expanded with additional functionality. Instrument control possibilities are increased with the RapidControl development kit. Other improvements have been made in the Personal Digital Assistant (PDA) software, the instrument activity log, and the key license.

Shimadzu (www.ssi.shimadzu.com)
The big news at Shimadzu (Columbia, MD) is the release of CLASS-VP 7, a client-server CDS that controls both Shimadzu GC (models 14A, 15A, and 17A) and LC instruments (Shimadzu Series VP). Running only under Windows NT and Windows 2000, this fully networked software should add significantly to Shimadzu’s ability to compete with Agilent, its biggest global competitor in the combined GC–LC marketplace. The GC instruments are configured automatically by the software and include all necessary instrument parameters such as ROM version. There is also complete support for Shimadzu’s Dual Tower Autosamplers and its various injection modes.

In LC, the software fully supports the Shimadzu SPD-M10Avp PDA, including the ability to take a “snapshot” of the data before the run is complete so that integration and analysis can take place immediately. An SEC option integrates directly into the base software package.

Other instruments can also be controlled such as the SS420 internal four-channel A/D board, the new SS420X external A/D, and the PE Nelson Series 760 or 900 A/D interfaces.

SRI Instruments (www.srigc.com)
SRI Instruments (Torrance, CA) supplies a program called PeakSimple, which is marketed mainly through various distributors and OEMs. One advantage of this program is that a copy can be downloaded directly from the company’s Web site to find out if it meets your requirements. SRI is not directly competing with other major equipment manufacturers, but many users attest that its system is sufficiently functional. The program is available in English, German, and Spanish.

Thermo Electron (www.thermo.com)
Under the “new”, simplified Thermo Electron structure, two companies have CDS responsibilities. Thermo LabSystems (Altrinchan, UK) is the larger of the two and is responsible for the Atlas 2001 product introduced at Pittcon. Historically, LabSystems’ strength has been in large multinational pharmaceutical, chemical, and petrochemical companies, where a significant amount of the GC and LC equipment still provides mainly analog output.

A significant number of features were added to Atlas 2001. For the petrochemical industry, the ability to easily assign a specific method to individual samples was added, making operations easier for the “sample-centric” labs that predominate. Atlas now supports Polymer Labs’ Cirrus GPC software.

For the pharmaceutical industry, the system-suitability calculations were enhanced for European and Japanese regulations. Several changes were made for the manual integration of peaks, including auditing changes for regulatory compliance.

In the Thermo Finnigan group (San Jose, CA), CDS development continues with a new version of its primary LC and GC control software, ChromQuest 4.0. The latest software includes enhancements to the Spectral Analysis module that provide functionality to handle photodiode array detectors used in LC. Additional tools are also included for 21 CFR Part 11 compliance.

ChromQuest 4.0 controls the just-announced Thermo Finnigan HPLC system, named Surveyor, targeted toward the biopharmaceutical laboratory. ChromQuest also controls the Thermo Finnigan TRACE lineup of GC instruments. TRACE customers also have the option of buying Chrom-Card, a PC-based system that controls only the TRACE GC instruments. It is designed to fit into the slot between a relatively simpler integrator and the more flexible and complex ChromQuest.

Varian (www.varianinc.com)
The Varian (Palo Alto, CA) Star Chromatography Version 5.0 continues to provide control of the company’s various GC and LC systems, including the new 3900 GC for routine analysis. In the LC field, Varian introduced the ProStar series and the recent PrepStar 218 system, both of which can be controlled by the Star software.

Waters (www.waters.com)
Waters (Milford, MA) has been among the busier companies this past year, introducing a major upgrade, Version 4.0, of its flagship Millennium32 software at Pittcon. This latest version is currently scheduled for a September 2001 ship date.

The most significant software advancement was the addition of control for the Agilent 1100 LC system. In response to strong customer demand, especially from larger pharmaceutical customers who use both vendors’ products extensively, Waters and Agilent agreed last year to exchange the documentation necessary to write software to control the other’s instruments. Now Millennium can control nearly all the Agilent modules, the notable exception being the Agilent Diode Array Detector.

Also in the instrument lineup is the Waters ZQ Mass Detector, which is significant in that the huge base of Millennium customers can add LC/MS capabilities without having to give up the familiarity of the software. Previously, customers would have to learn MassLynx, the control program from Waters subsidiary Micromass, to have MS capabilities.

In 1992, when Waters introduced Millennium, the inclusion of Oracle was a very controversial issue. Some observers thought that Oracle was just too complex for an individual user to handle; but in the intervening years, Waters has proved its case brilliantly. Through the use of many training programs, seminars, and user group meetings, the Millennium program has succeeded very well, with more than 30,000 users now making it the best-selling LC control program.

In Version 4.0, the database capabilities have been enhanced by the ability to associate chemical structures with particular peaks and spectra. Consequently, the analysis reports can now include chemical structure information.

Also available is an optional Millennium Chemsketch program developed by Advanced Chemistry Development, which provides additional search capabilities.

Other new features include the optional AutoArchive for backing up data from projects and increased compliance with 21 CFR Part 11 reporting.

The development of CDS continues as vendors try to find the often elusive combination of powerful features and ease of use. But one thing is certain—consumers have a multitude of choices.

Terrance A. Rooney is a computer consultant in Santa Rosa, CA. He has spent more than 20 years in the analytical instrument industry developing software and hardware solutions. Send your comments or questions regarding this article to tcaw@acs.org or the Editorial Office 1155 16th St N.W., Washington, DC 20036.

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