U.S. flag

An official website of the United States government

Dot gov

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Https

Secure .gov websites use HTTPS
A lock () or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Breadcrumb

  1. Home

Database Infrastructure for Mass Spectrometry - Per- and Polyfluoroalkyl Substances

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.

About this Dataset

Updated: 2024-02-22
Metadata Last Updated: 2023-07-05 00:00:00
Date Created: N/A
Views:
Data Provided by:
per- and polyfluoroalkyl substances
Dataset Owner: N/A

Access this data

Contact dataset owner Landing Page URL
Download URL
Table representation of structured data
Title Database Infrastructure for Mass Spectrometry - Per- and Polyfluoroalkyl Substances
Description 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.
Modified 2023-07-05 00:00:00
Publisher Name National Institute of Standards and Technology
Contact mailto:benjamin.place@nist.gov
Keywords per- and polyfluoroalkyl substances , PFAS , database , mass spectrometry , SQLite , emerging contaminants , high resolution mass spectrometry , non-targeted analysis , NTA , HRMS
{
    "identifier": "ark:\/88434\/mds2-2905",
    "accessLevel": "public",
    "contactPoint": {
        "hasEmail": "mailto:benjamin.place@nist.gov",
        "fn": "Benjamin Place"
    },
    "programCode": [
        "006:045"
    ],
    "@type": "dcat:Dataset",
    "landingPage": "https:\/\/data.nist.gov\/od\/id\/mds2-2905",
    "description": "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.",
    "language": [
        "en"
    ],
    "title": "Database Infrastructure for Mass Spectrometry - Per- and Polyfluoroalkyl Substances",
    "distribution": [
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2905\/ERD.png",
            "format": "Portable Network Graphics (PNG) image file",
            "description": "The entity relationship diagram (ERD) associated with the dimspec_nist_pfas.sqlite database file.",
            "mediaType": "image\/png",
            "title": "Entity Relationship Diagram"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2905\/DIMSpec%20for%20PFAS_1.0.1.20230615_data_dictionary.json",
            "format": "Javascript Object Notation (JSON)",
            "description": "A data dictionary in javascript object notation (JSON) to accompany the dimspec_nist_pfas.sqlite database file.",
            "mediaType": "application\/json",
            "title": "Data Dictionary"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2905\/LICENSE.pdf",
            "format": "Portable Document File (PDF)",
            "description": "The license for use and reuse accompanying these data.",
            "mediaType": "application\/pdf",
            "title": "Use Licence"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2905\/README.pdf",
            "format": "Portable Document File (PDF)",
            "description": "The README file containing information about this dataset, and links to other resources supporting it.",
            "mediaType": "application\/pdf",
            "title": "README"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-2905\/dimspec_nist_pfas.sqlite",
            "format": "SQLite",
            "description": "A DIMSpec compliant database of high-resolution accurate mass spectrometry data for per- and polyfluorinated alkyl substances.",
            "mediaType": "application\/octet-stream",
            "title": "DIMSpec for PFAS"
        }
    ],
    "license": "https:\/\/www.nist.gov\/open\/license",
    "bureauCode": [
        "006:55"
    ],
    "modified": "2023-07-05 00:00:00",
    "publisher": {
        "@type": "org:Organization",
        "name": "National Institute of Standards and Technology"
    },
    "theme": [
        "Information Technology:Data and informatics",
        "Environment:Environmental health",
        "Chemistry:Analytical chemistry"
    ],
    "issued": "2023-10-02",
    "keyword": [
        "per- and polyfluoroalkyl substances",
        "PFAS",
        "database",
        "mass spectrometry",
        "SQLite",
        "emerging contaminants",
        "high resolution mass spectrometry",
        "non-targeted analysis",
        "NTA",
        "HRMS"
    ]
}

Was this page helpful?