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.
Resources
| Name | Format | Description | Link |
|---|---|---|---|
| Data Dictionary | Unknown | A data dictionary in javascript object notation (JSON) to accompany the dimspec_nist_pfas.sqlite database file. | Open resource |
| DIMSpec for PFAS | Unknown | A DIMSpec compliant database of high-resolution accurate mass spectrometry data for per- and polyfluorinated alkyl substances. | Open resource |
| Entity Relationship Diagram | Unknown | The entity relationship diagram (ERD) associated with the dimspec_nist_pfas.sqlite database file. | Open resource |
| Use Licence | Unknown | The license for use and reuse accompanying these data. | Open resource |
| README | Unknown | The README file containing information about this dataset, and links to other resources supporting it. | Open resource |