Monday, April 7, 2014

Well established models for polymorphs and form control; salt selection and disproportionation

Modeling form conversion has been an option in DynoChem for more than a decade.  In fact in our experience it is sometimes a model that first flags up the form change, as the measured composition data will not fit any other explanation.  You can find a demo model and starting example for solution mediated form conversion in your system and a strategy for avoidance here.
Salt disproportionation is another major concern in this field and there is a DynoChem template for that as well.  Jeremy Merritt and colleagues from Lilly showed how this phenomenon was predictable with DynoChem based on known properties of your salt and excipients, with the software tracking multiple solid phases and the detailed chemical equilibria that arise. You can find the disproportionation starting tool here.

Friday, April 4, 2014

Get a snapshot overview of your model using List All Phases in Simulator

A tip from the DynoChem support and training team.

When working with a DynoChem model in the Simulator window, you will often find it worthwhile to use the List All Phases dialog (click the process scheme icon highlighted in the toolbar) to see everything that's going on, in tabular form, at any given moment during the simulation:

This display shows all of your phases and rates, including lots of variables that may not be plotted in your simulation chart window but may be useful to know.

You can also use the slider bar at the bottom of the table to dial forward and back in time.

With just another few keystrokes, you can use that table to make a quick report (or several) in Excel that captures the whole state of the model.  As is so often the case when working with DynoChem, just copy and paste:

We hope that you find this tip helpful in making the most of and reporting on your simulations.

ShareThis small