Crystallographic Metadata Simon Coles CrystalGrid Collaboratory Foundation Meeting September 2004
Mar 28, 2015
Crystallographic Metadata
Simon Coles
CrystalGrid Collaboratory Foundation Meeting
September 2004
• What is metadata?
• Where does crystallographic metadata come from?
• How can we capture this metadata?
• What can we actually use metadata for?
What is metadata?
Data describing data
Metadata standards: Dublin Core
About 15 core elements
The CCLRC Scientific Metadata Model
• Aims to provide a high-level generic model, which can be specialized to specific scientific disciplines
• Each facility or data centre has its own metadata catalogue
• Provides a given set of common information allowing interaction and interchange
• Supports development of a data portal
Customised metadata schemas
Where does crystallographic metadata come from?
Synthesis Lab
Submission forms
Crystal Selection
Data Collection
Data Workup
Publication
How do we capture this metadata?
Make a plan!
Smart Labs
Electronic Sample Submission
Crystallographic Smart Lab
INSERT POLARISING MOVIE
Data Collection Metadata
Data Collection Metadata
Solution, Refinement & Publication
• Need to understand the workflow
• From a workflow we can build a schema
RAW DATA DERIVED DATA RESULTS DATA
Solution, Refinement & Publication
Solution, Refinement & Publication
Using Metadata• Archiving: Raw, derived and results data retrieval• Search and discovery (crystallography & chemistry)• Publishing and provenance tracking