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