Compound Ingredients (Reagents) Models and Objects
The latest push has been largely focused on incorporating more flexible multi-step reaction tracking for experimental pipelines. A necessary addition was the tracking and reporting of unique reagents prepared during the course of experiments. Reagents (aka. compound ingredients or precursors) are combinations of chemicals (or ingredients) generated through a procedure. The concept of "models" and "objects" have been created for the purposes of clarifying models from actual performance in the lab (objects).
In version (v0.8.2) of Escalate_report we have implemented the following:
- Nominal Objects: Compound ingredients (reagents, precursors) which are specified at run generation. These are the targets for creation, but not necessarily what occurred in the lab. They are distinct from models. See model definition below.
- Actual Objects: compound ingredients (reagents, precursors) which have been generated in the lab. These objects are associated with observations such as temperature, outcome scores, etc. They have preparation procedures which are often recorded by operators (humans or robots).
Additional work needs to be done to define and implement satisfactory definitions...
- Proposed definition for perovskite experiments: a model reagent or experiment is one which has the same proposed nominal concentration of chemicals as well as a similar workflow (series of actions).
- Alternative definitions: nominal concentration or actions are within a given threshold, only relevant variance matters (models can vary significantly if the variance is in 'irrelevant' dimensions). E.g. stir rate doesn't effect outcome, therefore variation in number of stir cycles, or duration is not a change in the model.