Conclusions

The Database Infrastructure for Mass Spectrometry (DIMSpec) project provides a new way to rapidly create and iterate databases to combine data from mass spectrometry experiments and associated metadata about the analytical methods and samples used to generate those data. It is hoped that this toolkit makes a standard schema easily accessible to both internal and external stakeholders and that it can potentially be reused for any projects within the Chemical Sciences Division that generate mass spectrometric data; by structuring such data in a common schema the Division will be one step closer to a shared data environment allowing for federated data management while supporting customized add on tools for data processing and display. For one example of how this structure can be used, we highlight the “Mass Spectral Match (MSMatch) for Non-Targeted Analysis” application, which demonstrates how new data in mzML format can be used to interrogate a version of this database populated with high resolution non-targeted mass spectral data of per- and polyfluorinated alkyl substances to match both compounds and annotated fragments and accelerate NTA projects.