{
    "identifier": "ark:\/88434\/mds2-3750",
    "accessLevel": "public",
    "contactPoint": {
        "hasEmail": "mailto:[email protected]",
        "fn": "Benjamin Place"
    },
    "programCode": [
        "006:045"
    ],
    "landingPage": "",
    "title": "Database Infrastructure for Mass Spectrometry - Pyrrolizidine Alkaloids in Dietary Supplements",
    "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 pyrrolizidine alkaloids (PAs) 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).\n\nFiles of most interest contained here include the database file itself (pa_database.sqlite) as well as an entity relationship diagram (ERD.png) and data dictionary (DIMSpec for PAs_1.0.1.20230615_data_dictionary.json) to elucidate the database structure and assist in interpretation and use.",
    "language": [
        "en"
    ],
    "distribution": [
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-3750\/DIMSpec%20for%20PAs_1.0.1.20230615_data_dictionary.json",
            "description": "A data dictionary in javascript object notation (JSON) to accompany the pa_database.sqlite database file.",
            "mediaType": "application\/json",
            "title": "data dictionary"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-3750\/pa_database.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 database"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-3750\/LICENSE.md",
            "format": "text file",
            "description": "The license for use and reuse accompanying these data.",
            "mediaType": "application\/octet-stream",
            "title": "License"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-3750\/README.md",
            "format": "text file",
            "description": "The README file containing information about this dataset, and links to other resources supporting it.",
            "mediaType": "application\/octet-stream",
            "title": "ReadMe"
        },
        {
            "downloadURL": "https:\/\/data.nist.gov\/od\/ds\/mds2-3750\/ERD.png",
            "mediaType": "image\/png",
            "title": "ERD"
        }
    ],
    "bureauCode": [
        "006:55"
    ],
    "modified": "2025-03-03 00:00:00",
    "publisher": {
        "@type": "org:Organization",
        "name": "National Institute of Standards and Technology"
    },
    "theme": [
        "Chemistry:Analytical chemistry",
        "Health:Food and nutrition",
        "Standards:Reference data"
    ],
    "keyword": [
        "pyrrolizidine alkaloids",
        "mass spectrometry",
        "high resolution mass spectrometry",
        "SQLite",
        "database",
        "non-targeted analysis",
        "dietary supplements"
    ]
}