Ongoing Work:

Transformations and Mixture Processing.

Data processing for combichem.

• Data processing and analysis of mixtures focused on product libraries, rather than experimental descriptions.
• Collection of experimental methods ad hoc?
• Unification of reaction-, product- and markush-representations of mixtures is necessary.

Languages for expressing mixtures.

• VCL - Virtual Chemistry Laboratory.
  Simple formal language. Model is a 'real-world' lab.

• MTZ - Set-oriented language. Useful for expressing combinatorial experiments.

Issues.

• Expressiveness - How detailed?
• "Uniqueness" - equivalence, superset, subset relationships.
• Searching - What searches, when to enumerate.