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    • Database Infrastructure for Mass Spectrometry - Per- and Polyfluoroalkyl Substances

    Metadata Updated: September 30, 2025

    Data here contain and describe an open-source structured query language (SQLite) portable database containing high resolution mass spectrometry data (MS1 and MS2) for per- and polyfluorinated alykl substances (PFAS) and associated metadata regarding their measurement techniques, quality assurance metrics, and the samples from which they were produced. These data are stored in a format adhering to the Database Infrastructure for Mass Spectrometry (DIMSpec) project. That project produces and uses databases like this one, providing a complete toolkit for non-targeted analysis. See more information about the full DIMSpec code base - as well as these data for demonstration purposes - at GitHub (https://github.com/usnistgov/dimspec) or view the full User Guide for DIMSpec (https://pages.nist.gov/dimspec/docs).Files of most interest contained here include the database file itself (dimspec_nist_pfas.sqlite) as well as an entity relationship diagram (ERD.png) and data dictionary (DIMSpec for PFAS_1.0.1.20230615_data_dictionary.json) to elucidate the database structure and assist in interpretation and use.

    Access & Use Information

    Public: This dataset is intended for public access and use. License: See this page for license information.

    Downloads & Resources

    Dates

    Metadata Created Date September 30, 2025
    Metadata Updated Date September 30, 2025

    Metadata Source

    Harvested from Commerce Non Spatial Data.json Harvest Source

    Other Data Resources

    Additional Metadata

    Resource Type Dataset
    Metadata Created Date September 30, 2025
    Metadata Updated Date September 30, 2025
    Publisher National Institute of Standards and Technology
    Maintainer
    Identifier ark:/88434/mds2-2905
    Data First Published 2023-10-02
    Language en
    Data Last Modified 2023-07-05 00:00:00
    Category Information Technology:Data and informatics, Environment:Environmental health, Chemistry:Analytical chemistry
    Public Access Level public
    Bureau Code 006:55
    Metadata Context https://project-open-data.cio.gov/v1.1/schema/catalog.jsonld
    Schema Version https://project-open-data.cio.gov/v1.1/schema
    Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
    Harvest Object Id 739df348-6494-4b29-9f00-f8971bb081f3
    Harvest Source Id bce99b55-29c1-47be-b214-b8e71e9180b1
    Harvest Source Title Commerce Non Spatial Data.json Harvest Source
    Homepage URL https://data.nist.gov/od/id/mds2-2905
    License https://www.nist.gov/open/license
    Program Code 006:045
    Source Datajson Identifier True
    Source Hash f8d198487718f6e3ee4e63be99613b56cbbe71cd0011f657a6f380b893f7efcc
    Source Schema Version 1.1

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