by Emily Newton, Scientific Writer
Ongoing information about per- and polyfluoroalkyl substances (PFAS) and their known risks has increased the demand for laboratories that can detect and analyze minute quantities of these “forever chemicals.” But sensitive instrumentation and equipment is only half the puzzle. The other half is software—whether it’s the kind that generates gigabytes of data, the kind dedicating to finding PFAS in the environment, or anywhere in between.
For example, researchers at the University of Maine created a unified tool to connect disparate findings and gain a more comprehensive understanding of the PFAS contamination landscape. Their software program works as an interactive digital platform to support users in analyzing and identifying sites across the United States with high concentrations of PFAS. The tool—Safe Agricultural Products and Water Graph (SAWGraph)—helps researchers track existing PFAS hot spots and better understand how they travel through the environment.
The platform features a color-coded site map to indicate the locations and sources of forever chemicals by confirming their presence in water, soil or animals. Additionally, the interface shows where some farmers have applied PFAS-containing sludge as fertilizer. A newer feature provides the ability to link statistics with potential sources, impacts on consumables and details about transport mechanisms that further the chemicals’ spread.
Moreover, the software can segment the content according to its contamination category and location, whether at the state or municipal level. The data automatically updates as agencies receive new details, ensuring the tool remains current. The built-in interactivity allows lab users to organize and highlight information according to specific requirements.
Rather than datasets, this platform highlights real-time needs and demands. Hunter Nelson, certified consultant at LabWare, was not involved in this project but recognizes the need for information-driven solutions, saying, “PFAS testing demands efficient, accurate and defensible data.”
Quantifying PFAS levels in textiles
One of the most challenging aspects of controlling and monitoring PFAS concentrations is that industrial activities—such as textile processing—deposit them in the water. This complicates textile recycling efforts and makes it more difficult to determine which industries are the biggest contributors to this type of contamination.
Tailorlux, a traceability solutions provider and SKZ, a global lab testing company, is overcoming this hurdle by collaborating to develop an artificial intelligence-driven system to identify contaminants and other components in fabrics. The AI platform’s measurement option offers an on-site approach to analyzing spectra and images to reveal the makeup of examined textiles. Manufacturers and laboratories can then distribute the information in circular economy passports, furthering improved transparency.
Furthermore, the AI software can ingest real-world data—opening the opportunity for producers to become more cognizant of how their operational footprints impact local PFAS concerns. Plus, once decision-makers set forever chemical reduction targets, the AI tool can confirm a company’s progress. It recognizes materials and contaminant types, allowing users to separate and responsibly process items with minimal environmental impact.
“The AI software platform offers lab specialists the capacity to track PFAS contamination trends over time through customizable dashboards, statistical modeling and geospatial mapping,” said Andrius Petkus, chief commercial officer at Bacloud.com
Accelerating testing through error reduction
Laboratory staff follow precise steps to achieve consistent, accurate results when conducting analyses. Dependable lab processes increase trustworthiness—a critical component when conducting tests that impact public health. However, even conscientious staff members make mistakes while running analyses. Oversights are more frequent from tired, distracted or overworked individuals.
Some analytical software providers, like Waters, have targeted the matter through end-to-end workflow tools to automate quantitative PFAS readings in samples. For example, the waters_connect for quantitation software analyzes parts-per-quadrillion levels, indicating whether they meet or exceed regulatory allowances. It also eliminates manual transcription and ensures data processing and reporting procedures align with relevant requirements.
Another feature of the software allows lab teams to narrow testing parameters to focus only on statistics outside of specified targets. It reduces review time frames by up to 50%, enabling workers to prioritize above-average results.
Researchers using this purpose-built software benefit from efficient and effective procedures that are less likely to contain errors. It is ideal for laboratories striving to scale output to accommodate elevated demands. Additionally, the product assists technicians new to the industry or particular techniques, helping them gain skills and confidence.
Other commercially available tools include tailored features to support laboratory workflows.
“SCIEX’s innovative contamination management workflows and high-throughput analysis reduce background interference, improving accuracy and reproducibility in PFAS measurements critical for environmental and health impact studies,” said Craig Butt, senior manager of applied markets and scientific marketing at SCIEX. “Offerings like these assist busy lab workers throughout their careers, making them readily applicable to testing procedures.”
Building trust through open-source collaboration
In the EPA’s CompTox Dashboard, over 14,000 PFAS are catalogued. Within even one sample, there’s often a diverse range of PFAS compounds present. Methods targeting specific PFAS generally miss a large portion of the PFAS in a sample, often only covering 10% or less of the total PFAS concentration.
Laboratory specialists working with environmental samples need solutions that simplify the identification process. FluoroMatch is a free, open-source software doing just this, supporting many different measurement techniques including ion mobility, gas chromatography, liquid chromatography and high-resolution mass spectrometry. The goal is to create a single, vendor-neutral tool that the entire research community can use to standardize and harmonize the non-targeted analysis of PFAS, rapidly increasing identification.
As an open-source platform, FluoroMatch’s PFAS library depends on community contributions. As scholars throughout the world start adding new collision-cross-section and tandem mass spectrometry entries, the question of maintaining data quality and version control becomes critical. Jeremy Koelmel, lead developer for FluoroMatch, said the company is undergoing a drastic expansion in collaboration with the EPA to add thousands of new PFAS entries with associated collision cross section and fragmentation data,
"It’s already the most comprehensive PFAS library to date with mass spectrometry information, with a large portion of the data based on industrial wastewater discharged from major manufacturers of PFAS,” said Koelmel.
The complexity of the project lies in identifying specific PFAS from the numerous chemical signals present in the sample, whether they are trace amounts or larger quantities. FluoroMatch provides an automated, open-source software solution that streamlines the entire data analysis workflow. It takes the complex information from analytical instruments and applies a series of filters and algorithms to quickly annotate likely PFAS compounds.
Koelmel notes that this includes “CCS values from literature, predictions from algorithms, expert curated experimental data and chemical standards.” Automating steps like feature detection, blank filtering and matching against current libraries gives researchers a single platform to identify PFAS in their samples.
The tool ensures transparency and validation through several key mechanisms. It assigns a confidence score to each identification, allowing users to understand the level of certainty based on combined evidence. The software has been rigorously tested using 100s of PFAS chemical standards, manually curated data, and targeted data across various real-world samples including blood, dust, aqueous firefighting foam, fish tissues and more.
By creating a living library that is vetted and grown by the very community it serves, this model doesn't just accelerate PFAS discovery—it builds a foundation of collective trust and shared progress in the fight against forever chemicals.
Addressing PFAS challenges
Lab data will remain essential for helping today’s researchers, public infrastructure providers, health organizations and more reach strategic decisions to improve the detection and minimization of forever chemicals.
Insights derived from analyses can also show which industrial processes exacerbate contaminant concentrations, paving the way for new rules or other mitigation measures to curb these effects. Advanced products and software solutions aid in this work, adding another critical piece to the overall PFAS testing puzzle.
About the author: Emily Newton is a science and technology journalist who is passionate about scientific innovation. Emily regularly covers breakthrough technologies transforming research facilities and analytical laboratories. Off the clock, she enjoys building LEGO sets, stargazing, and curling up with a good book.