Crystallographic eLabbook

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Crystallographic e-Lab-book

• Aims and Objectives-
• Digital record of all data/information associated
  with a
• crystallographic experiment.
• Complete Lab Management System
• Consider SXRD and/or PXRD.

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Crystallographic e-Lab-book

• Internal (X-ray lab)
• Assigned data local code, admin details.
• Sample descriptors - colour, size, form.
• Environmental data temp, humidity/atmosphere.
• Measured data images diffraction/sample.
• Experimental report(s).
• Derived data unit cell, hklF file.
• Derived information structure.
• Computing records.

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Crystallographic e-Lab-book

• 2. External Prep lab
• Administrative data originator, charge account
  etc.
• Chemistry data sample origin, reference code,
  proposed
• formula, structure, analysis, compound
  properties, sample preparation.

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Crystallographic e-Lab-book

• 3. External Measurement Lab(s)
• Melting point.
• Solubility, dissolution rates.
• Thermal data.
• Spectroscopic data - ir, Raman, nmr.
• Optical/electronic/magnetic/thermal properties.

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Crystallographic e-Lab-book

• 4. External Computational Lab(s)
• Property modelling
• - molecular
• - solid state
• Data mining

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Crystallographic e-Lab-book

• Data Handling Considerations
• Where to store data?
• How to store data?
• Metadata?
• Software?
• Links?