The LCGC Blog: How Software Is Defining the New Era of Laboratory Science

Chromatography is an essential analytical tool used in many industries, including pharmaceuticals, foodstuffs, and chemistry. It is the most employed technique for separating, identifying, and quantifying components of a mixture. While there are different types of chromatography, the success of all chromatography systems largely depends on the accuracy and precision of their instruments. For the length of my career, nearly every year ushers in giant steps in the systemic improvement of commercial systems' accuracy, precision, and overall efficiencies. These “leaps” have frequently been attributable to the physical changes in our systems, such as materials, miniaturization, and chemistries. Today, we turn our attention to software, an essential component of chromatography instruments. This article discusses software's dynamic and growing role in chromatography, its benefits, and the belief that it will profoundly change our jobs and industry.

Role of Software in Chromatography

Each manufacturer's system software is critical in successfully utilizing their chromatography instruments. Chromatography software is designed to provide accurate, reliable, and consistent results, thus making the analysis process easier and more efficient. It also aids in automating repetitive tasks, such as sample preparation, analysis, and reporting. The software also enables indices of customizable application methods and system optimization, providing aid in data processing, analysis, visualization tools, and interpreting results, all of which subsequently facilitate the ability to draw conclusions more quickly. In short, automation saves time, reduces human errors, and increases chromatographers' efficiency and productivity.

Benefits of Software in Chromatography

Chromatography software automatically performs calculations and data processing according to manufacturer and user specifications. This increases productivity while reducing the likelihood of errors caused by human intervention. It provides traceability, which is essential in regulated industries. Chromatography software can record all the steps taken during the analysis, including sample preparation, analysis, and reporting. This record ensures data are accurate, reliable, and consistent. When software is used in conjunction with an electronic notebook, it can increase the utility of staving off the dreaded FDA letter or equally paralyzing enforcement actions by folds.

The software makes optimizing methods and parameters for specific applications easier. Optimization is crucial in chromatography. Using the software, chromatographers can adjust the parameters to achieve the best separation of components in a mixture. Chromatography software enables and provides tools for data visualization, such as chromatograms, spectra, 2D plots, and peak integration. These allow for a better, easier, and faster interpretation of results and drawing of conclusions.

Types of Software in Chromatography

Instrument software provides the user interface for instrument control and allows for customizing methods and parameters. Through predictive inputs, intuitive design, and warning signals, this software reduces the number of errors made.

Data acquisition software collects and records data generated during the analysis. It provides tools for monitoring the instrument performance, such as system suitability tests, and ensures that the data collected is accurate and reliable.

Data processing software performs calculations, processing, and analysis. It provides tools for data visualization; most importantly, it prepares data for interpretation. Automating the data processing (and pre-processing) stages, combined with the use of machine learning algorithms, will eliminate some chromatographers' most tedious and error-prone efforts. If computers can reliably be “taught” to identify and correct errors (such as missing values or outliers), see patterns, and contribute knowledge to the relationship of a multitude of variables and data points, then real-time data processing will be implemented. Take a moment to reflect on where chromatography systems are in the current state of manufacturing, the challenges posed by the continuous manufacturing model, and how these improved software-driven systems can change the face of pharmaceuticals forever.

Reporting software generates reports based on the data collected and analyzed. It provides templates for generating reports, such as compliance reports for regulated industries, and enables the customization of reports to meet specific requirements. This is of particular interest in control environments.

The Current Status and Trends to the Future

Chromatography manufacturers are continually turning their attention to software. For example, the recently launched LC by Waters Corporation spends more time promoting its software package than its hardware specifications. This new system software directly focuses on control lab needs. Similarly, Shimadzu’s LabSolutions software focuses on compliance and data integrity requirements. Meanwhile, Agilent’s OpenLab software aims to improve lab throughput and the quality of results, like the messaging put out by PerkinElmer. Each company in our industry effectively highlights a different approach to one main theme – assuring and improving every laboratory’s data quality and productivity.

The evolution of chromatography software is gaining traction industry-wide. It has long been an essential component of chromatography instruments, augmenting the productivity and data quality output of laboratories across the globe. Today, it plays many critical roles in aiding in chromatographers’ daily tasks. I am confident that within the next ten years, it will take over many more complicated tasks which currently can only be handled by rigorously trained analysts. These tasks will be particularly impactful in the identification, manufacture, separation, purification, and characterization of biologically important molecules. In short, tomorrow’s software will be as different as a strip chart recorder is from our modern systems.

About the Author

Jonathan Edelman began his career as an analytical chemist in the pharmaceutical industry. Inspired by his long-standing love of science and natural ease in its commercial aspect, he works towards strategic business solutions in the chromatography field. Currently in business development at Restek, he volunteers his time to various nonprofit organizations within the chromatography community. Edelman serves as Treasurer of the ACS SCSC; Chair of the organizing committee for the ISCC/GC×GC 2021 conference; President emeritus of the Chromatography Forum of Delaware Valley and Washington Chromatography Forum; and Founder and President of the Separation Community Mixer.