Best of the Week: Detecting Chemical Warfare Agents, Mass Spectrometry Platforms, and the Evolution of Chemometrics

This week, Spectroscopy published a variety of articles highlighting recent studies in several application areas. Key techniques highlighted in these articles include near-infrared (NIR) spectroscopy, mass spectrometry (MS), partial least squares (PLS), and principal component analysis (PCA). Happy reading!

Safe Near-Infrared Spectroscopic Identification of Chemical Warfare Agents Using a 3D-Printed Glass Liquid Cell

A recent study investigated using near-infrared (NIR) spectroscopy as a rapid, noninvasive, and portable approach for the on-site detection of chemical warfare agents (CWAs) (1). To safely analyze highly toxic liquid agents, the team developed a sealable liquid cell made from three-dimensional (3D)-printed glass with a polytetrafluoroethylene (PTFE) reflector, optimized for short optical path lengths. This design enabled reproducible NIR measurements using a portable spectrometer without sample alteration or exposure (1). By using benchtop NIR instruments and density functional theory calculations, the researchers were able to confirm the results for nerve and blister agents, which demonstrated NIR’s potential for field-based CWA identification. Spectroscopy sat down with the study’s author, Jelle de Koning, a scientist at the CBRN Protection department of TNO Defense Safety and Security in Rijswijk, to talk about the findings more in depth (1).

Improving High-Resolution Mass Spectrometry Platforms

At the Winter Conference on Plasma Spectrochemistry in Tucson, Arizona, Spectroscopy spoke with Ken Marcus, Robert Adger Bowen Professor of Chemistry at Clemson University, about his career and research. Marcus is an internationally recognized analytical chemist known for advancing plasma-based atomic spectroscopic techniques, including glow discharge–based emission and mass spectrometry (MS) systems, several of which have been commercialized (2). His current work focuses on liquid sampling–atmospheric pressure glow discharge microplasmas for applications in nuclear nonproliferation (2). He has also contributed extensively to liquid chromatography (LC) through innovative polymer fiber stationary phases, enhancing separations and MS accuracy without chemical intervention.

The Evolution of Chemometrics: From Classical Statistics to the AI Era

A two-part series in Spectroscopy’s “Chemometrics in Spectroscopy” column explored the historical development of automated calibration systems and algorithms when analyzing chemical data. As a field of study, chemometrics was founded back in the 1960s, and this discipline involved using mathematical and statistical methods to infer chemical properties (3). Some of the main foundational techniques in chemometrics include principal component analysis (PCA) and partial least squares (PLS). These techniques take high-dimensional chemical data and convert it into manageable components to maximize covariance (3). Currently, artificial intelligence (AI) and machine learning (ML) are changing the way chemometrics is done, and this article explores the impact that both AI and ML have had on the discipline.

Pittcon 2026 Preview: The James L. Waters Annual Symposium Explores Generative AI in Chemical Measurements

In early March 2026, Pittcon will convene in San Antonio, Texas. As part of the conference program, a symposium, titled the James L. Waters Annual Symposium, will spotlight generative AI and its emerging role in analytical chemistry. Titled “Generative AI in the Analytical Chemist’s Toolbox for Chemical Measurements,” the March 9 session will examine how large language models and related tools can be integrated into analytical workflows while maintaining scientific rigor (4). Continuing its long tradition of linking historical perspective with emerging technology, the symposium will address validation, data quality, and interpretability. Presentations from leading scientists will explore AI’s potential to support method development, data analysis, and chemical discovery within the framework of measurement science (4).

Mapping the Spectroscopy Research Landscape

At the Winter Conference on Plasma Spectrochemistry, which took place in Tucson, Arizona, we sat down with Spiros Pergantis, an analytical chemist and Professor of Analytical Chemistry at the University of Crete, to talk about his ongoing research. As part of that conversation, Pergantis discussed the current trends in spectroscopy in 2026, including updates and improvements in analytical instrumentation and advancements in the detection of non-metals (5).

References

1. Chasse, J. Safe Near-Infrared Spectroscopic Identification of Chemical Warfare Agents Using a 3D-Printed Glass Liquid Cell. Spectroscopy. Available at: https://www.spectroscopyonline.com/view/safe-near-infrared-spectroscopic-identification-of-chemical-warfare-agents-using-a-3d-printed-glass-liquid-cell (accessed 2026-01-22).
2. Wetzel, W.; Chasse, J. Improving High-Resolution Mass Spectrometry Platforms. Spectroscopy. Available at: https://www.spectroscopyonline.com/view/improving-high-resolution-mass-spectrometry-platforms (accessed 2026-01-22).
3. Wetzel, W. The Evolution of Chemometrics: From Classical Statistics to the AI Era. Spectroscopy. Available at: https://www.spectroscopyonline.com/view/the-evolution-of-chemometrics-from-classical-statistics-to-the-ai-era (accessed 2026-01-22).
4. Workman, Jr., J.; Spectroscopy Staff. Pittcon 2026 Preview: The James L. Waters Annual Symposium Explores Generative AI in Chemical Measurements. Spectroscopy. Available at: https://www.spectroscopyonline.com/view/pittcon-2026-preview-the-james-l-waters-annual-symposium-explores-generative-ai-in-chemical-measurements (accessed 2026-01-22).
5. Wetzel, W. Mapping the Spectroscopy Research Landscape. Spectroscopy. Available at: https://www.spectroscopyonline.com/view/mapping-the-spectroscopy-research-landscape (accessed 2026-01-22).