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