Combinatorial Mixture Design Chapter
Applicability: Synapse (core versions 0315+)

In a combinatorial mixture design, you specify chemical components, concentration limits and physical property constraints. Synapse then automatically generates combinations of all possible chemical components and compositions, estimates the properties of each candidate mixture and then uses these properties to evaluate each design constraint. Mixture candidates whose properties satisfy all design constraints are retained for further examination.

The Combinatorial Mixture Design Chapter is found in mixture design documents. The chapter stores the chemical categories, concentration limits, physical property constraints and design candidates.

Typical Usage

You typically begin a mixture design by entering several design categories. Synapse generates candidate mixtures from the chemicals listed in design categories. For example, all the candidates generated in the example design shown below will consist of four components: 1) an alcohol 01; 2) an alcohol 02; 3) a humectant; 4) a fragrance chemical.

The next step is to specify chemicals for each design category. For example, given the category chemicals shown below, every desinged mixture candidates will have ethanol as the chemical for its Alchol 01 component, one of the five chemicals listed for its Alcohol 02 component, either glycerol or propylene glycol for its Humectant component one of the chemicals listed (not shown in the image) for its Fragrance component.

The concentration limits are next entered for each design category. For example, the concentration of humectant in all candidate mixtures is to be between 6.0 and 12.0 wt%. (All design limits and concentrations are given in weight percents.)

You would then add constraints and select the Design Candidates command from the chapter's Commands menu.

Chapter Sections

The chapter's datapane is divided into eight sections:

Section Description
Source Knowledge Base Section used to specify the knowledge base that will be used as the source of all chemical component information and physical property estimation techniques.
Design Categories Section contains one field for specifying component categories used to design mixtures candidates. Every mixture candidate consists of the component categories listed in this section.
Category Chemicals Section contains one field for specifying the chemicals that comprise each component category. Synapse will combine these chemicals to form candidate mixtures.
Category Concentration Limits Section contains one field for specifying the composition limits on each component category.
Constraints Section contains one large field managing the storage and editing of the physical property constraints used to contrain the designed mixture candidates.
Design Candidates Section displays the final designed mixture candidates in tabular and graphical formats. (A final candidate is a candidate mixture whose physical properties satisfy all design constraints.)
General Notes Section used to store any general notes about the current design. Often a brief summary of the design's objective is entered in this field.
Associated Documents Section used to store links to any documents associated with the current design.
Chapter Commands

The Combinatorial Mixture Designs chapter has commands for reporting, testing constraints, transferring candiates and designing mixtures. These commands are available from the chapter's Commands menu.

  • Open Source Knowledge Base: opens the knowledge base stored in the source knowledge base section.
  • Test Design Constraints: runs each of the current design's constraints on a mixture selected from an open knowledge base. The results are presented in the Mixture Candidate Dialog. This command is extremely useful for testing the applicability of design constraints.
  • Report Design Properties: activates the Report Properties Dialog that enables you to select selection attributes and results to add to an open Report Document.
  • Transfer Candidates: activates the Transfer Mixture Candidates Dialog which enables you to copy final design candidates from the current design into an open knowledge base. A new mixture entity is created for each design candidate. The candidate's name, components and default composition are copied to the new mixture.
  • Design Candidates: activates the Combinatorial Mixture Design Dialog which automatically designs mixture candidates by combining components and compositions while evaluating each design constraint.
Common Commands

The menubar provides numerous other commands for navigation, bookmarking, file operations, units conversion, etc. See the documentation on Common Commands for details.

Related Documentation
Topic Description
Getting Started using Synapse provides a quick tour of Synapse's capabilities including examples of chemical product design.
Getting Started using Cranium provides a quick tour of Cranium's capabilities including a discussion of structure editing.
Estimating Chemical Properties a short video demonstrating how to estimate the physical properties of chemicals using either Synapse or Cranium.
Estimating Mixture Properties a short video demonstrating how to estimate the physical properties of mixtures using either Synapse or Cranium.