crystallographic metadata simon coles crystalgrid collaboratory foundation meeting september 2004
TRANSCRIPT
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Crystallographic Metadata
Simon Coles
CrystalGrid Collaboratory Foundation Meeting
September 2004
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• What is metadata?
• Where does crystallographic metadata come from?
• How can we capture this metadata?
• What can we actually use metadata for?
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What is metadata?
Data describing data
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Metadata standards: Dublin Core
About 15 core elements
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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
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Customised metadata schemas
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Where does crystallographic metadata come from?
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Synthesis Lab
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Submission forms
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Crystal Selection
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Data Collection
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Data Workup
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Publication
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How do we capture this metadata?
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Make a plan!
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Smart Labs
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Electronic Sample Submission
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Crystallographic Smart Lab
INSERT POLARISING MOVIE
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Data Collection Metadata
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Data Collection Metadata
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Solution, Refinement & Publication
• Need to understand the workflow
• From a workflow we can build a schema
RAW DATA DERIVED DATA RESULTS DATA
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Solution, Refinement & Publication
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Solution, Refinement & Publication
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Using Metadata• Archiving: Raw, derived and results data retrieval• Search and discovery (crystallography & chemistry)• Publishing and provenance tracking