MassBank: an open and FAIR mass spectral data resource

Area of Science:

• Analytical Chemistry
• Cheminformatics
• Data Science

Background:

• MassBank is a pioneering open-source, cross-vendor mass spectral library established in 2006.
• The European MassBank server launched in 2011, expanding coverage to environmental compounds.
• Recent advancements have significantly improved data FAIRness (Findability, Accessibility, Interoperability, Reusability).

Purpose of the Study:

• To detail the recent enhancements and current status of the MassBank spectral library.
• To highlight the integration of MassBank data into linked open data initiatives.
• To showcase the expanded capabilities and global reach of the MassBank resource.

Main Methods:

• Implementation of version control for all spectral records.
• Development of a redesigned web interface with modern architecture (launched 2025).
• Integration of semantic metadata and automated validation pipelines for data quality.
• Introduction of SPectraL hASH for content-based spectral access.

Main Results:

• MassBank now contains 119,845 spectra from 18,529 compounds contributed by 53 global participants.
• Versioned data releases are available via an independent repository with Digital Object Identifiers (DOIs).
• Enhanced cross-integration with major scientific resources like PubChem and the US EPA CompTox Dashboard.

Conclusions:

• MassBank has evolved into a robust, FAIR-compliant resource crucial for mass spectrometry research.
• The library's extensive data and advanced features facilitate diverse downstream scientific investigations.
• Its global integration and accessibility position MassBank as a vital hub for chemical and biological data sharing.