Crystallographic e-Lab-book Aims and Objectives:- Digital record of all data/information associated with a crystallographic experiment. Complete Lab Management.

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Presentation transcript:

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 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?