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Crystallographic e-Lab-book

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….

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Crystallographic e-Lab-book

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  1. 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.

  2. 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….

  3. 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….

  4. 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….

  5. Crystallographic e-Lab-book 4. External – Computational Lab(s) • Property modelling - molecular - solid state • Data mining

  6. Crystallographic e-Lab-book Data Handling Considerations • Where to store data? • How to store data? • Metadata? • Software? • Links?

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