Crystallographic e-Lab-book

Aims and Objectives:-

Digital record of all data/information associated with acrystallographic experiment.

Complete Lab Management System

Consider SXRD and/or PXRD.

Crystallographic e-Lab-book

1. 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….

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….

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….

Crystallographic e-Lab-book

4. External – Computational Lab(s)

• Property modelling

- molecular

- solid state

• Data mining

Crystallographic e-Lab-book

Data Handling Considerations

• Where to store data?

• How to store data?

• Metadata?

• Software?

• Links?