The use of spectral libraries is essential to the success of a non-targeted analysis (NTA) protocol to identify unknown per- and polyfluoroalkyl substances (PFAS) in environmental samples. Current spectral libraries are limited due to the lack of standard data formats and database structures, which limits interoperability between analytical laboratories and even different platforms within laboratories. The main objective of this project is to develop a data analytics infrastructure to contain PFAS mass spectral information and metadata of detected PFAS. With an open database structure, analytical laboratories will be able to include this database in their NTA workflow to identify unknown PFAS.

Analytical data, specifically fragmentation mass spectra, regarding PFAS is widely produced by research laboratories, but is not widely available for analytical laboratories to utilize for the identification of unknown PFAS. The project research will improve access and utility of PFAS analytical data through the development of a readily available reference database. Using a combination of R statistical language and SQL database structure, a mass spectral database of PFAS will be developed (Task 1A-C). Then a quality assurance program (QAP) will be developed to engage and educate analytical laboratories about the use of the database (Task 2A) and to evaluate and refine the ability of analytical laboratories to use the database for PFAS identification (Task 2B).

The PFAS mass spectral library is now available on NIST's website.

Successful execution of the research will result in a novel database that will be accessible to all PFAS researchers with a range of useful tools and information. Data will be served such that additional tools can be developed as-needed by the community or Department of Defense (DoD). The database will continue to be populated with PFAS mass spectral information; each update will improve its accuracy and utility for the PFAS measurement community. As the scope reference spectra database fits within National Institute of Standards and Technology (NIST)’s mission, the database can be maintained and disseminated with consistent support. This information will be valuable to both the scientific community and DoD/DoD-sponsored laboratories for the identification of PFAS. At the conclusion of the quality assurance program, all participating analytical laboratories will have hands-on experience with the application of the PFAS database with an evaluation of their success determined by their performance in an interlaboratory study. At the completion of the research, DoD management will be able to continue to utilize the PFAS database for additional research opportunities and to help DoD-sponsored laboratories for their PFAS measurement efforts.

Place, B. J. 2021. Development of a Data Analysis Tool to Determine the Measurement Variability of Consensus Mass Spectra. American Society of Mass Spectrometry, 32(3):707-715.