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Database Infrastructure for Mass Spectrometry - Pyrrolizidine Alkaloids in Dietary Supplements
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).
Files 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.
Resources
5 resources available
-
dimspec database
SQLI -
data dictionary
JSON -
ReadMe
TEXT -
License
TEXT -
ERD
PNG
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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 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). Files 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. |
| distribution |
[ { "title": "dimspec database", "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/mds2-3750/pa_database.sqlite" }, { "title": "data dictionary", "mediaType": "application/json", "description": "A data dictionary in javascript object notation (JSON) to accompany the pa_database.sqlite database file.", "downloadURL": "https://data.nist.gov/od/ds/mds2-3750/DIMSpec%20for%20PAs_1.0.1.20230615_data_dictionary.json" }, { "title": "ReadMe", "format": "text file", "mediaType": "application/octet-stream", "description": "The README file containing information about this dataset, and links to other resources supporting it.", "downloadURL": "https://data.nist.gov/od/ds/mds2-3750/README.md" }, { "title": "License", "format": "text file", "mediaType": "application/octet-stream", "description": "The license for use and reuse accompanying these data.", "downloadURL": "https://data.nist.gov/od/ds/mds2-3750/LICENSE.md" }, { "title": "ERD", "mediaType": "image/png", "downloadURL": "https://data.nist.gov/od/ds/mds2-3750/ERD.png" } ] |
| identifier | ark:/88434/mds2-3750 |
| issued | 2025-07-24 |
| keyword |
[ "SQLite", "database", "dietary supplements", "high resolution mass spectrometry", "mass spectrometry", "non-targeted analysis", "pyrrolizidine alkaloids" ] |
| language |
[ "en" ] |
| license | https://www.nist.gov/open/license |
| modified | 2025-03-03 00:00:00 |
| programCode |
[ "006:045" ] |
| publisher |
{ "name": "National Institute of Standards and Technology", "@type": "org:Organization" } |
| theme |
[ "Chemistry:Analytical chemistry", "Health:Food and nutrition", "Standards:Reference data" ] |
| title | Database Infrastructure for Mass Spectrometry - Pyrrolizidine Alkaloids in Dietary Supplements |
