U.S. Department of EnergyOffice of Scientific and Technical Information
SERDP PFAS 2.0 - An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS)
Abstract
We report the construction of a database of vetted infrared spectra specifically targeting volatile fluorocarbon gases that may be emitted during thermal treatment of per- and polyfluoroalkyl substances (PFAS) to assist understanding of treatment processes and improve quantification. To populate this database, protocols derived from the Pacific Northwest National Laboratory (PNNL) infrared spectral database are used, curtailing the species selection for this data set. Each spectrum in the database is a weighted average derived from 10 or more individual measurements at different partial pressures (static method) or flow rates (dissemination method) to yield good fidelity of both strong and weak infrared signatures, with each composite spectrum ranging from = 6500 cm-1 to = 600 cm-1 with an apodized resolution of 0.112 cm-1. This resolution was chosen to fully resolve all spectral features, recognizing that atmospheric pressure broadening results in nearly all ro-vibrational lines having linewidths = 0.1 cm-1. As an example case, application of the database is demonstrated via identification and quantification of dominant 1H-perfluoroheptane and perfluorohept-1-ene fluorocarbon products resulting from thermal decomposition of perfluorooctanoate (PFOA) below 450 °C.
- Publication Date:
- DOE Contract Number:
- AC05-76RL01830
- Research Org.:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
- Sponsoring Org.:
- USDOE
- Keywords:
- Infrared, Gas-phase spectra, FTIR, Spectral database, perfluoroalkyl substances, PFAS
- OSTI Identifier:
- 1992452
- DOI:
- https://doi.org/10.25584/1992452
Citation Formats
Baker, Tracy J, Tonkyn, Russell G, Thompson, Christopher J, Dunlap, Megan K, Koster Van Groos, Paul, Thakur, Nikita A, Wilhelm, Michael J, Myers, Tanya L, and Johnson, Timothy J. SERDP PFAS 2.0 - An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS). United States: N. p., 2022.
Web. doi:10.25584/1992452.
Baker, Tracy J, Tonkyn, Russell G, Thompson, Christopher J, Dunlap, Megan K, Koster Van Groos, Paul, Thakur, Nikita A, Wilhelm, Michael J, Myers, Tanya L, & Johnson, Timothy J. SERDP PFAS 2.0 - An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS). United States. doi:https://doi.org/10.25584/1992452
Baker, Tracy J, Tonkyn, Russell G, Thompson, Christopher J, Dunlap, Megan K, Koster Van Groos, Paul, Thakur, Nikita A, Wilhelm, Michael J, Myers, Tanya L, and Johnson, Timothy J. 2022.
"SERDP PFAS 2.0 - An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS)". United States. doi:https://doi.org/10.25584/1992452. https://www.osti.gov/servlets/purl/1992452. Pub date:Wed Sep 14 00:00:00 EDT 2022
@article{osti_1992452,
title = {SERDP PFAS 2.0 - An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS)},
author = {Baker, Tracy J and Tonkyn, Russell G and Thompson, Christopher J and Dunlap, Megan K and Koster Van Groos, Paul and Thakur, Nikita A and Wilhelm, Michael J and Myers, Tanya L and Johnson, Timothy J},
abstractNote = {We report the construction of a database of vetted infrared spectra specifically targeting volatile fluorocarbon gases that may be emitted during thermal treatment of per- and polyfluoroalkyl substances (PFAS) to assist understanding of treatment processes and improve quantification. To populate this database, protocols derived from the Pacific Northwest National Laboratory (PNNL) infrared spectral database are used, curtailing the species selection for this data set. Each spectrum in the database is a weighted average derived from 10 or more individual measurements at different partial pressures (static method) or flow rates (dissemination method) to yield good fidelity of both strong and weak infrared signatures, with each composite spectrum ranging from = 6500 cm-1 to = 600 cm-1 with an apodized resolution of 0.112 cm-1. This resolution was chosen to fully resolve all spectral features, recognizing that atmospheric pressure broadening results in nearly all ro-vibrational lines having linewidths = 0.1 cm-1. As an example case, application of the database is demonstrated via identification and quantification of dominant 1H-perfluoroheptane and perfluorohept-1-ene fluorocarbon products resulting from thermal decomposition of perfluorooctanoate (PFOA) below 450 °C.},
doi = {10.25584/1992452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Sep 14 00:00:00 EDT 2022},
month = {Wed Sep 14 00:00:00 EDT 2022}
}
Works referenced in this record:
An infrared spectral database for gas-phase quantitation of volatile per- and polyfluoroalkyl substances (PFAS)
journal, January 2023
- Baker, Tracy J.; Tonkyn, Russell G.; Thompson, Christopher J.
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 295