Abstracts

 “Improving Access and Utility of Analytical Data for the Confident Discovery, Identification, and Source-Attribution of PFAS in Environmental Matrices” by Jared Ragland (SERDP Project ER20-1056) 

Non-targeted analysis (NTA) is a broad term to describe analytical techniques, typically using high resolution mass spectrometry, that aim to detect and identify unknown compounds in samples without the need for chemical standards. NTA techniques are necessary for the identification of novel per- and polyfluoroalkyl substances (PFAS), where there are a limited number of chemical standards (less than 100) and many possible PFAS structures. The comparison of fragmentation mass spectra for unknown compounds against a database of known compound mass spectra is an essential part of most NTA workflows, but there are no open-source tools available to manage, share, and analyze these complex datasets. As part of this SERDP project, the development of an open-source database infrastructure for the storage and management of chemical information, analytical method metadata, and consensus mass spectra will be presented. In addition, the computational processes for parsing, processing, and incorporating datasets into the database are accessible. The novel database infrastructure will enable users to query their unknown mass spectra against a database of known PFAS, as well as provide context for the clear communication of the confidence of those identifications. Furthermore, by making the database scheme publicly accessible, researchers will be able to develop advanced computational tools for their own novel investigations of the data. This presentation will include a demonstration of the application consisting of the identification of PFAS in solutions and environmental samples. 

“Ultrahigh-Resolution Fourier-Transform Ion Cyclotron Resonance Mass Spectrometry for Fingerprinting, Source Tracking, and Allocation of PFAS” by Dr. Jens Blotevogel (SERDP Project ER20-1265) 

PFAS have been used in a large variety of industrial applications and commercial products beyond aqueous film-forming foams. Forensic analytical approaches that can discriminate between AFFF and non-AFFF sources in the absence of pure analytical standards are therefore desirable to help the DoD assess the nature, extent, and potential liability of past PFAS releases. Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS) offers the highest mass resolution and mass accuracy currently achievable and has become the method of choice for complex mixture analysis. This presentation will describe the application of ultrahigh-resolution 21 tesla FT-ICR MS for the analysis of PFAS-impacted media. The objectives of this project are (1) to identify product- and source-specific marker compounds that can ultimately be used for forensic investigations and (2) to develop analytical methods that will be exportable to more widely available lower-resolution mass spectrometers. Ultimately, the development of this analytical technique for complex PFAS analysis will provide a greatly augmented mass spectral library and open-source application for assigning elemental compositions to screening data from non-targeted high-resolution mass spectrometry. 

Speaker Biographies 

Mr. Jared Ragland is a research biologist for the U.S. National Institute of Standards & Technology (NIST) working at Hollings Marine Laboratory in Charleston, South Carolina, USA. His current focus in the Chemical Sciences Division includes strategies for scientific data management, and implementation of laboratory information management systems, and development of data tools for environmental metrology. Such data tools act as workforce multipliers, reducing sources of human error in complex calculation, accelerating data processing tasks, and providing rapid insights into complex data. His past research includes analytical method development and quantification of a wide variety of legacy and emerging persistent organic pollutants in the environment including PFAS, as well as fundamentals of mass spectrometry. Jared holds degrees in biology from Tennessee Technological University in Cookeville, TN, and marine biology from the College of Charleston, Charleston, SC.

Dr. Jens Blotevogel is a principal research scientist and team leader for environmental protection and technologies at CSIRO in Adelaide, Australia. He also holds an affiliate faculty position in the Department of Civil and Environmental Engineering at Colorado State University in Fort Collins, Colorado. His research revolves around the fate of emerging contaminants, conducting laboratory- and field-scale experiments to elucidate their transformation in both natural and engineered systems. Dr. Blotevogel has developed sustainable water treatment technologies, theoretical models for contaminant degradation prediction, and various advanced analytical methods with a focus on high-resolution accurate mass spectrometry. He has served as a principal and co-principal investigator for several SERDP and ESTCP projects on thermal and non-thermal PFAS destruction, real-time groundwater monitoring, and forensic applications. Dr. Blotevogel received a master’s degree in environmental engineering from the Technical University Berlin and a doctoral degree in environmental soil chemistry from Colorado State University.