This User Guide describes a set of tools developed in the NIST Chemical Sciences Division to provide a database infrastructure for the management and use of NTA data and associated metadata. In addition, as part of a NIST-wide effort to make data more Findable, Accessible, Interoperable, and Reusable (FAIR), the database and affiliated tools were designed using only open-source resources that can be easily shared and reused by researchers within and outside of NIST. The information provided in this report includes guidance for the setup, population, and use of the database and its affiliated analysis tools. This effort has been primarily supported by the Department of Defense Strategic Environmental Research and Development Program (DOD-SERDP), project number ER20-1056. As that project focuses on per- and polyfluoroalkyl substances (PFAS), DIMSpec is distributed with mass spectra including compounds on the NIST Suspect List of Possible PFAS (Place, Benjamin J. 2021b) as collected using the Non-Targeted Analysis Method Reporting Tool.

This toolkit was developed as part of the NIST PFAS program in the Material Measurement Laboratory’s Chemical Sciences Division. It is primarily developed in R and SQLite. The remainder of this book describes the toolkit, its technical details, and how to use it.