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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.
Resources
5 resources available
-
DIMSpec for PFAS
SQLITE -
Data Dictionary
JAVASCRIPT OBJECT NOTATION (JSON) -
README
PORTABLE DOCUMENT FILE (PDF) -
Entity Relationship Diagram
PORTABLE NETWORK GRAPHICS (PNG) IMAGE FILE -
Use Licence
PORTABLE DOCUMENT FILE (PDF)
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Complete Metadata
| @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 |
[ { "title": "DIMSpec for PFAS", "format": "SQLite", "mediaType": "application/octet-stream", "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" }, { "title": "Data Dictionary", "format": "Javascript Object Notation (JSON)", "mediaType": "application/json", "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" }, { "title": "README", "format": "Portable Document File (PDF)", "mediaType": "application/pdf", "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" }, { "title": "Entity Relationship Diagram", "format": "Portable Network Graphics (PNG) image file", "mediaType": "image/png", "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" }, { "title": "Use Licence", "format": "Portable Document File (PDF)", "mediaType": "application/pdf", "description": "The license for use and reuse accompanying these data.", "downloadURL": "https://data.nist.gov/od/ds/mds2-2905/LICENSE.pdf" } ] |
| identifier | ark:/88434/mds2-2905 |
| issued | 2023-10-02 |
| keyword |
[ "HRMS", "NTA", "PFAS", "SQLite", "database", "emerging contaminants", "high resolution mass spectrometry", "mass spectrometry", "non-targeted analysis", "per- and polyfluoroalkyl substances" ] |
| 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 |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| theme |
[ "Chemistry:Analytical chemistry", "Environment:Environmental health", "Information Technology:Data and informatics" ] |
| title | Database Infrastructure for Mass Spectrometry - Per- and Polyfluoroalkyl Substances |
