An action plan for choosing a chromatographic data system
Analytical chemistry platforms separate targets via gas (GC), liquid (HPLC), and ion (IC) chromatography, capillary electrophoresis, and other technologies. Coordinating identification and characterization via mass spectrometry (MS) requires a common language to obtain, communicate and store large amounts of data.
This role is fulfilled by a chromatographic data system (CDS). In the comparative infancy of GC- and LC-MS two generations ago, investigators used chart recorders, transcribing voltages onto unraveled rolls of paper to track response as a function of time, after which they excised and quantified peaks by comparing paper weights. IT innovation has modernized and digitized this process, but insufficient power and storage have limited it to one-time, result-by-result analysis and reporting.
The fundamental purpose of a CDS is always to acquire analog detector voltages and convert them into quantifiable digital signals. However, the complexity of this workflow has evolved in several ways, including: improving and diversifying separation and detection technologies with higher resolutions and higher sensitivities; an overabundance of data that can be obtained or compared with expanding standards libraries and databases; the 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 evolving framework to serve two parallel directives. The first is for the lab, based on maximizing productivity, minimizing user training and error, and ensuring end-to-end compliance and consistency. The second must address computing concerns, depending on stability, scalability and security.
There are three types of CDS: stand-alone programs that control a chromatograph; those who can supervise two or more; and networked platforms providing control and communication between multiple instruments at linked sites, with up to thousands of users and subscribers. High-impact research and development now happens on a global scale, with international and cross-disciplinary collaboration and review. Additionally, in an increasingly regulated environment, a growing cohort of countries are complying with data quality and control standards. Therefore, a network-client-server approach with an architecture to support end-to-end data workflow control is required for CDS in the future. Potentially unlimited contributors can access acquisition and processing, from sample injection to peak identification, integration, curve calibration, reporting and data archiving.
There is a long menu of attractive bonus features of CDS systems. An important item to consider is CDS compatibility with instruments and detectors from other vendors. At a minimum, a networked CDS requires several features, including:
- Data acquisition from the start of sample injection
- Automated and customizable data processing including peak integration, identification, calibration, reporting and data archiving
- End-to-end instrument control
- Contemporary regulatory compliance with an audit trail
Ultimately, the best choice will be the ability to meet the needs of the scientific and informational aspects of chromatographic systems, while maintaining the flexibility to connect disparate users across virtual space, disparate instruments, and detectors.