Data and scripts from: A structure database and in silico spectral library for comprehensive suspect screening of per- and polyfluoroalkyl substances (PFASs) in environmental media by high-resolution mass spectrometry

• Per and polyfluoroalkyl substances (PFASs) are an important class of organic pollutants. Many diverse PFASs are used in commerce and most are not amenable to conventional targeted chemical analysis due to lack of reference standards. Therefore, methods for elucidating the chemical structure of previously unreported or unexpected PFASs in the environment rely exten-sively on high-resolution mass spectrometry (HRMS). High-throughput structure identification by HRMS is hindered by a lack of PFAS molecular databases and tandem mass spectral libraries. Here we report a new approach for generating an envi-ronmentally-relevant PFAS molecular database constructed from curated structure lists and biotic/abiotic in silico predicted transformation products. Further, we have generated a predicted tandem mass spectral library using computational mass spectrometry tools. Results demonstrate the utility of the generated database and approach for identifying PFASs in HRMS-enabled suspect- and non-target screening studies. ... [Read More]

Total Size

13 files (520 MB)

Data Citation

• Getzinger, G. J., Higgins, C. P., & Ferguson, P. L. (2020). Data and scripts from: A structure database and in silico spectral library for comprehensive suspect screening of per- and polyfluoroalkyl substances (PFASs) in environmental media by high-resolution mass spectrometry. Duke Research Data Repository. https://doi.org/10.7924/r4c53n875

Creator

• Higgins, Christopher P.
• Getzinger, Gordon J.
• Ferguson, P. Lee

DOI

• 10.7924/r4c53n875

Subject

• Mass spectrometry
• Environmental chemistry
• PFAS
• Non-target analysis
• Perfluorinated chemicals
• Per and polyfluoroalkyl substances

Publication Date

• November 20, 2020

ARK

• ark:/87924/r4c53n875

Is Replaced By

• 10.7924/r4q23zg65

Affiliation

• Civil and Environmental Engineering
• Colorado School of Mines. Department of Civil and Environmental Engineering

Publisher

• Duke Research Data Repository

Type

• Dataset

Format

• PY
• MD
• TXT
• CSV
• R
• SQL

Related Materials

• Getzinger, G. J., Higgins, C. P., & Ferguson, P. L. (2021). Structure Database and In Silico Spectral Library for Comprehensive Suspect Screening of Per- and Polyfluoroalkyl Substances (PFASs) in Environmental Media by High-resolution Mass Spectrometry. Analytical Chemistry.  https://doi.org/10.1021/acs.analchem.0c04109

Funding Agency

• This work was supported by funding from the North Carolina Per- and Polyfluoroalkyl Substances Testing Network (https://ncpfastnetwork.com) and by a generous gift from the Michael and Annie Falk Foundation.

Contact

• Gordon Getzinger: gjg3@duke.edu, ORCID: 0000-0002-5628-1425

License

• Creative Commons CC0 1.0 Universal

Title

• Data and scripts from: A structure database and in silico spectral library for comprehensive suspect screening of per- and polyfluoroalkyl substances (PFASs) in environmental media by high-resolution mass spectrometry

License

• http://creativecommons.org/publicdomain/zero/1.0/

Repository

• Duke Research Data Repository

Thumbnail	Title	Date Uploaded		Actions
	README.txt	2020-11-20	Public	Download
	csv	2020-11-20	Public
	scripts	2020-11-20	Public
	sql	2020-11-20	Public

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