A Portable and Reusable Database Infrastructure for Mass Spectrometry, and Its Associated Toolkit (The DIMSpec Project).

ABSTRACT

Nontargeted analysis (NTA) is a rapidly growing field of techniques that includes the identification of unknown chemical analytes in complex mixtures such as environmental, biological, and food matrices. The use of reference mass spectral databases is a key component of most NTA workflows, providing a high level of confidence for chemical identification when analytical standards are not available, yet effective interlaboratory sharing of research grade spectra remains challenging. The Database Infrastructure for Mass Spectrometry (DIMSpec) project focused on the creation of an open-source toolkit supporting storage and sharing of high-resolution mass spectra with attached sample and methodological metadata. As a demonstration of its utility, the DIMSpec toolkit was used to create a database of curated mass spectra for per- and polyfluoroalkyl substances (PFAS) generated from various sources. While the underlying toolkit is agnostic to analytical targets, this initial release (along with the database schema, mass spectral data, and database tools) should enable PFAS researchers to use these data for their own studies, including the identification of novel PFAS in the environment.