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.

本数据集包含并描述了一个开源的、基于结构化查询语言（SQLite）的便携式数据库，其中存储了高分辨率质谱数据（MS1 和 MS2），涉及全氟和多氟烷基化合物（PFAS）及其相关的元数据，包括测量技术、质量保证指标以及样本来源。这些数据以符合数据库基础设施质谱（Database Infrastructure for Mass Spectrometry，简称 DIMSpec）项目规范的形式存储。该项目生产并使用此类数据库，为非靶向分析提供了一套完整的工具集。更多关于完整 DIMSpec 代码库的信息，以及这些数据作为演示之用，可在 GitHub（https://github.com/usnistgov/dimspec）上查阅，或浏览 DIMSpec 的完整用户指南（https://pages.nist.gov/dimspec/docs）。在此数据集中，最具关注度的文件包括数据库文件本身（dimspec_nist_pfas.sqlite）、实体关系图（ERD.png）和数据字典（DIMSpec for PFAS_1.0.1.20230615_data_dictionary.），旨在阐明数据库结构并协助解读及使用。