Synapse generates new mixtures by first combining chemical components. For examples, if our design has two categories containing the following chemicals:
Synapse would generate six candidate mixtures:
|Ethanol + Dimethyl sulfoxide
|Ethanol + Water
|1-Propanol + Dimethyl sulfoxide
|1-Propanol + Water
|2-Propanol + Dimethyl sulfoxide
|2-Propanol + Water
Synapse then used the concentration limits specified in the Category Limits Section to generate a composition for each candidate mixture. These limits are used by both graphical and combinatorial mixture designs.
For example, if the entered category limits were:
Synapse would generate the following compositions for the Ethanol + Water mixture candidate:
|10.0% Ethanol + 90.0% Water
|70.0% Ethanol + 30.0% Water
|30.0% Ethanol + 70.0% Water
|90.0% Ethanol + 10.0% Water
|50.0% Ethanol + 50.0% Water
Synapse would then use techniques from the associated knowledge base to estimate the properties needed to evaluate the design constraints on each candidate.
When creating a Mixture Design, either graphical or combinatorial, you:
|Column listing each of the current component categories.
|Columns listing the current concentration limits for each component category.
|Total of all concentration minima. This value must be less than or equal to 100.
|Total of all concentration maxima. This value must be greater than or equal to 100.
|Pressing the edit button activates the Category limit dialog enabling you to enter minimum, maximum, and increment concentration values.
Depending upon the design's physical property constraints, you may want to initially try larger increments in your design. Such a design will typically give you a general understanding of how candidate composition affects the satisfaction of design constraints. You can then narrow the design limits and use a smaller increment to find a more specific solution.
You can always use Synapse's, or Cranium's, physical property estimation capabilities to investigate how your design's physical property constraints will change with composition. Estimating values for an example candidate's physical property or creating a General Calculation for more complication constraints, are two approaches for gaining more information on constraint behavior.
|Getting Started using Synapse
|provides a quick tour of Synapse's capabilities including examples of chemical product design.
|Designing Chemical Products
|a short video demonstrating how to use Synapse to design candidate chemicals that satisfy a set of physical property and molecular structure constraints.