Analytical chemistry platforms separate targets via gas (GC), liquid (HPLC), and ion chromatography (IC), capillary electrophoresis and other technologies. Coordinating identification and characterization via mass spectrometry (MS) requires a common language to obtain, communicate, and store vast amounts of data.
This role is fulfilled by a chromatography data system (CDS). In the comparative infancy of GC- and LC-MS two generations ago, investigators employed chart recorders, transcribing voltages onto unraveling paper scrolls to track response against time, after which they would excise and quantify peaks by comparing weights of paper. Innovation in computing modernized and digitized this process, but inadequate power and storage limited it to single, result-by-result analysis and reporting.
The basic purpose of a CDS is still to acquire analog detector voltages and convert them to quantifiable digital signals. However, the complexity of this workflow has evolved along several pathways, including: improvement and diversification of separation and detection technologies with higher resolutions and greater sensitivities; a surfeit of data that can be obtained or compared to expanding standards libraries and databases; economic and medical impacts of pharmaceutical discovery, characterization and quality control; and the power and mobility of contemporary computing, from the web to the cloud. A modern CDS must incorporate this evolutionary framework to serve two parallel directives. The first is for the laboratory, predicated on maximizing productivity, minimizing training and user error, and ensuring end-to-end compliance and consistency. The second must satisfy IT concerns, dependent on stability, scalability, and security.
There are three types of CDSs: standalone programs that control one chromatograph; those that can oversee two or more; and networked platforms providing control and communication among multiple instruments across linked sites, with up to thousands of users and subscribers. The highest-impact research and development now happens on a global scale, with international and cross-disciplinary collaboration and review. Moreover, in an increasingly regulated environment, a growing cohort of countries conform to data quality and control standards. Therefore, a network-client server approach with the architecture to support end-to-end control of data workflow is required for CDS going forward. Potentially unlimited contributors can access acquisition and processing, from sample injection through peak identification, integration, curve calibration, report generation, and data archiving.
There is a long menu of attractive bonus features of CDS systems. An important one to examine is CDS compatibility with instruments and detectors from other vendors. At a minimum, a networked CDS requires several features, including:
- Data acquisition from start of sample injection
- Automated and customizable data processing, including peak integration, identification, calibration, report generation, and data archiving
- End-to-end instrument control
- Contemporary regulatory compliance with an audit trail
Finally, the best choice will reside in the ability to satisfy the needs of both the science and information aspects of chromatographic systems, while maintaining the flexibility to link disparate users across virtual space, discrepant instruments, and detectors.