crystallographic e-lab-book
DESCRIPTION
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. Crystallographic e-Lab-book. Internal (X-ray lab) Assigned data – local code, admin details…. - PowerPoint PPT PresentationTRANSCRIPT
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?