As an MSE scientist, I want to quickly look up and compare energy metrics of all the characterized crystalline forms of an API (e.g. free form, hydrate, solvate) at different temperatures/pressures so that I can help the project teams troubleshoot experimental observations such as form change during a processing step where the API undergoes high temperature/pressure
Clarification
energy metrics could include lattice energy, cohesive energy density, etc
though the current US talks about experimentally characterized crystalline forms, we could do the same using crystal structures obtained from CSP
We can assume that the MSE scientist will be able to compare metrics through a user interface if the structured data is available in a database typically indexed by a compound ID which is unique for each crystalline form and an 8 character REF code which is unique for experimental conditions such as temperature
We should also store details about the FF in the DB
As an MSE scientist, I want to quickly look up and compare energy metrics of all the characterized crystalline forms of an API (e.g. free form, hydrate, solvate) at different temperatures/pressures so that I can help the project teams troubleshoot experimental observations such as form change during a processing step where the API undergoes high temperature/pressure