Report on existing metadata standards, and proposals for new vocabularies

Structural biology has a long tradition of open data, notably through depositing structures in the Protein Data Bank. Nevertheless there are challenges to transition to full compliance with the FAIR principles. As reported in M6.3:

• Current workflows in Structural Biology may not be properly described in an unambiguous manner due to the lack of appropriate metadata standards specifying them (M6.3 report).
• There is no agreed ontology for the primary data processing, either at the level of integrated studies combining different technologies or even at the single technique level (M6.3 report).
• Metadata about experimental conditions are often incomplete
• As a result of this, the chain of custody from sample to publication is often broken at several points

This report describes progress on these issues:

• Extensions to the mmCIF data standard and increasing use of it,
• … particularly for hybrid and integrative models,
• Recording provenance
• Linking datasets to research projects
• Adoption of CWL for describing workflows
• Metadata support in West-Life software

The pressing needs that we found were not for novel metadata vocabularies, but for take up of existing ones. This report therefore plans practical steps to deliver improvements during remaining months of West-Life, and steps to enable future culture changes and implementation.