New, improved ways to find forever chemicals topic of UB workshop

Can algorithms measure pollutants better than beakers and test tubes? How do you tell a “forever chemical” from its nontoxic doppelganger? 

These and other cutting-edge analytical chemistry techniques were the focus of an international workshop held Sept. 24-25 at UB. The 19th annual Workshop on Emerging HRMS and LC-MS/MS Applications in Environmental Analysis and Food Safety saw approximately 150 scientists from across the globe discuss new ways to detect contaminants in our food, water and air. 

“We brought together key players in the world of chemical analysis who are using novel methods and state-of-the-art tools to identify environmental contaminants everywhere from the Great Lakes to ski slopes, and in everything from food packaging to breastmilk,” said Diana Aga, director of the UB RENEW Institute and Henry M. Woodburn Chair of Chemistry, College of Arts and Sciences. “It is crucial that this community share knowledge to protect our environment and food supply chains.”

The workshop — which UB also hosted in 2011 and 2017 — focuses on revolutionary tools that identify previously unreported or “unknown” pollutants, and separate chemical compounds from complex samples, such as wastewater and landfills. These include liquid chromatography with high-resolution mass spectrometry (LC-HRMS), which can help separate thousands of chemical pollutants using dimensions like polarity and molecular mass.

The integration of LC-HRMS with ion mobility spectrometry (IMS) instruments was the subject of much discussion at this year’s workshop. These devices measure how a compound’s ions move through gas, painting a picture of their unique shape and size.

RENEW installed an LC-HRMS with IMS device earlier this year through the support of the Office of the Vice President for Research and Economic Development.

“Our ion mobility setup is the only one of its kind in the world and will help us identify many unknown contaminants that have not been identified before,” said Joshua Wallace, instrumentation and research laboratories director at RENEW. 

LC-HRMS with IMS can also identify enantiomers — compounds that are nonsuperimposable mirror images of each other but can have opposite biological characteristics. This could lead to the safe design of per- and polyfluoroalkyl substances (PFAS), a group of ubiquitous, man-made compounds that degrade so slowly they’re known as forever chemicals. 

“If we can separate the many isomers of a PFAS and determine the toxicity of each, we may find that one is nontoxic,” Aga said. “We could then produce the mirror image that has a beneficial function and avoid the other mirror image that is toxic or persistent in the environment.”

Another technique discussed at the workshop was using data science of chemoinformatics to quantify contaminants. Chemists typically use standards, a solution containing known amounts of a certain chemical, as a reference to accurately quantify chemicals in samples, but there are so many forms of PFAS — some estimate over 15,000 — that many do not yet have standards. 

Several scientists at the workshop are now using algorithms to search through mass spectrometry data to quantify PFAS and other contaminants without the need for standards. 

Scientists also discussed how to ensure their techniques are consistent, especially in non-targeted analysis (NTA), a broad approach that allows them to identify chemicals in a sample even if they don’t know exactly what they’re looking for. 

The workshop’s keynote speaker, Elin Ulrich, chief of the U.S Environmental Protection Agency’s (EPA) Advanced Analytical Chemistry Methods Branch, described efforts coordinated by the EPA to turn NTA from “the wild west” to something more standardized. 

“Brilliant minds are developing useful tools to make NTA methods and data more understandable, transparent, reproducible and perhaps a little more civilized,” Ulrich said, noting this includes developing a web app to transparently and consistently process data. “Separately, these efforts make both big and small improvements for the field of NTA, but together, will revolutionize the science.”

The other keynote speaker was Rainer Lohmann, professor of oceanography at the University of Rhode Island who has studied Great Lakes pollution. Lohmann spoke about the need for collaboration, and mentioned efforts to create a global network of scientists who can sample fresh bodies of water over time and share their data. 

“The trace analysis of persistent organic pollutants, such as forever chemicals, has received renewed interest on the global scale,” Lohmann added.

Dozens of other speakers presented research that tackled questions like what time of day the Ohio River is most contaminated and whether ski resorts are hotbeds for forever chemicals. 

Presenting research from UB was G. Ekin Atilla-Gokcumen, Dr. Marjorie E. Winkler Distinguished Professor and associate chair in the Department of Chemistry, who discussed better understanding PFAS through fatty acid compounds classified as lipids.

In addition, Steven Ray, associate professor in the Department of Chemistry, discussed using microwave energy to increase ionization during chemical analysis, and Dino Camdizic, a graduate student in Aga’s research group, discussed using a molecular container, known as a metal-organic cage, to capture PFAS from water.

“We have many talented faculty and graduate students working on exciting analytical chemistry and environmental remediation research,” Aga said. “Our hope is that scientists left this workshop inspired by the collaborative capabilities of RENEW and UB, and with a renewed sense of purpose for the environmental and human health research that we are pursuing.”