Chromatography data system

A liquid chromatography linear ion trap instrument as an example of a device that may be interfaced with a CDS

Sometimes referred to as a chromatography data management system (CDMS), a chromatography data system (CDS) is a set of dedicated data management tools that integrate with a laboratory's chromatography equipment. A base CDS will set up a desired methodology to be used by the chromatography equipment, acquire data from it, process the acquired data, store the information in a database, and interface with other laboratory informatics systems to import and export files and data.

History of the CDS

The first attempts to automate the analysis of chromatography data through electronics took place in the early 1970s. These analysis tools utilized microprocessor-based integrators, "dedicated devices for measuring chromatographic peaks and performing user-specified calculations," which also featured a printer plotter to output the results. Limited memory plagued those early systems, preventing more than one chromatograph from being stored at any one time. This became less of problem for large labs with bigger budgets in the mid-1970s, as expensive centralized data systems were installed, allowing greater data storage and sharing capabilities.

As computers shrank in size, the personal computer became a viable reality. In 1980, entrepreneur and Hewlett-Packard prodigy Dave Nelson saw the potential the personal computer could have on the field of analytical chemistry, joining with partner Harmon Brown to create Nelson Analytical, Inc. That year, they developed the first CDS personal computer software, soon followed by Turbochrom, the first CDS system for MS Windows. This innovation quickly spread from analytical chemistry labs to the fields of environmental, forensic, and pharmaceutical sciences. At the same time, chromatography minicomputers like Hewlett-Packard's 3350 LAS Lab Automation System and Perkin-Elmer's LIMS 2000 CLAS chromatography laboratory automation system were seeing increased utilization, featuring the data acquisition and processing of up to 32 or more simultaneous chromatographs.

In the 1990s, more affordable higher-performance PCs—combined with tighter networking standards—allowed for networks of CDSs, especially those installed on personal computers. By the late '90s, the CDS commonly featured the ability to set up a methodology and analytical run information, control some instruments, acquire injection data, process the data in different ways, save the data, and transmit it to other systems like a laboratory information management system (LIMS). At the turn of the century, the CDS was becoming increasingly web-enabled, and by 2008, CDS functions were becoming more enhanced, driven by improvements in liquid chromatographs (LC) and gas chromatographs (GC). The new innovation of high-speed LC and GC instruments meant the potential for faster data generation, improved separation, and higher resolutions and sensitivities. While these next-generation machines would bring more processing power to chromatography labs, it also meant that vendors would have to improve CDSs, specifically the analog-to-digital converter sampling rates. Some vendors were estimating at the time that data acquisition sampling rates on the order of 100 to 300 Hz would be needed to keep up with the new wave of speedier chromatography devices. Additional concerns of scalability and remote access were becoming important due to the expansion of pharmaceutical and chemical companies expanding into parts of Latin America, South America, and the Far East.

Today, the functionality, reliability, and ease of use of a CDS has been improved not only through developers meeting the needs of end users but also through improvements in the chromatography system technology itself. Systems better able to accommodate the unique workflow of chromatography—from instrument control and data acquisition to peak integration and data processing—have further driven the otherwise limited market share of CDS into the early 2020s.

Purpose and technology

Mazzarese et al. describe the modern CDS as "a complex software system that is used in many rapidly changing analytical science fields to control instruments, gather and process data, and generate reports." It's separated from other laboratory informatics solutions like the LIMS in that it is uniquely designed to acquire data from connected chromatography instruments into a validated environment focused on ensuring the integrity of that data as it is processed, managed, and reported upon. As of the early 2020s, the software is most often offered under the client-server model, which for the complicated and regulatory-driven work involved has the advantage of being highly scalable, relatively easy to maintain, easier to share data and methods, and readily usable remotely over a web-enabled device.

A CDS may be set up for use in three primary ways:

• as a standalone system that controls two or more chromatographs
• as a standalone system that controls a single chromatograph, including LC-MS or GC-MS instruments
• as a networked system that controls multiple instruments in one or more labs

In operation, a CDS provides multiple features, including but not limited to:

• sample and blank processing;
• integration of peaks and construction of calibration curves;
• data analysis, visualization, and validation;
• data retention and archiving;
• data import and export;
• third-party software integration;
• third-party integration and single-point control of chromatography instruments and detectors;
• instrument diagnostics, maintenance management, monitoring, and service alerts;
• data warehousing from multiple instruments;
• workflow management;
• procedure and experiment development and scheduling;
• out-of-specification and out-of-tolerance testing;
• audit trail and compliance control;
• third-party results review and approval;
• electronic signature support; and
• custom reporting.

Regulations, standards, and best practices affecting CDS development and use

A CDS' development and use is affected by regulations, standards, and best practices such as:

• 21 CFR Part 11 Electronic records; Electronic signature: Regulated clinical-focused industries, such as medical devices or pharmaceuticals, are expected to comply with U.S. Food and Drug Administration (FDA) regulations like 21 CFR Part 11, which address matters of software validation, data integrity, data retention, audit trails, signed records, and secured access to data. These matters pertain to software systems like CDS and electronic laboratory notebooks (ELNs), as well as other systems employed in modern laboratories such as the LIMS.
• Good laboratory practice (GLP) and good manufacturing practice (GMP): GLP and GMP are quality- and data-driven approaches to ensuring the safety, consistency, high quality, and reliability of developed and produced goods. These practices address a variety of aspects of clinical research, non-clinical research, and manufacturing laboratory workflows, from personnel and equipment to tests and reporting. GMP in particular appears in regulated environments such as pharmaceutical development and manufacturing. Non-clinical studies that, for example, address toxicology evaluations or bioanalytical analyses often fall under the purview of GLP. In both cases, a CDS used in these and similar environments will need to support GLP and GMP practices.

Further reading

• Mazzarese, R.P.; Zipfell, P.J.; Bird, S.M. et al. (2019). "Chromatography Data Systems: Perspectives, Principles, and Trends". LCGC North America 37 (12): 852–65. https://www.chromatographyonline.com/view/chromatography-data-systems-perspectives-principles-and-trends.