Capturing Computational Experiments requires:

• Domain knowledge
• • What structure? What calculation type? etc
• Technical knowledge
• • Which computer? How much CPU/memory? What batch system? etc

We minimise such distraction by wrapping the technical details into a lite electronic notebook

Listing jobs	Starting a new jobs	Configured programs

An imposed structured workflow captures all input and output data to provide a full record context and future reproducibility for the calculation. The golden moment ensures no additional burden for the user by capture:

• Naturally-arising from the workflow
  • User name, datestamps, free-text descriptions, etc
• Silently created as part of the computation
  • CML (XML) representations of structures
  • Portable application-specific data formats (eg Gaussian FCHK)
  • Metadata tags abstracted from input/output files (InCHI, SMILES, calculation type, etc )