Category Chemicals Section
Applicability: Synapse (core versions 0315+)

Synapse generates candidate mixtures by assembling a given set of ingredient chemicals in all possible combinations. Ingredient chemicals are grouped into categories for generalization. For example, suppose we wanted Synapse to generate all mixtures using the following ingredient categories:

Category Ingredient Chemicals
Solvent 1 Water
Solvent 2 Ethanol; 1-Propanol; 2-Propanol
Thickener T-940; T-941
Humectant 1,2-Propylene glycol; Gylcerol

Generating all possible mixtures from these ingredient chemicals results in twelve possible mixtures:

1 Water + Ethanol + T-940 + 1,2-Propylene glycol
2 Water + Ethanol + T-941 + 1,2-Propylene glycol
3 Water + 1-Propanol + T-940 + 1,2-Propylene glycol
4 Water + 1-Propanol + T-941 + 1,2-Propylene glycol
5 Water + 2-Propanol + T-940 + 1,2-Propylene glycol
6 Water + 2-Propanol + T-941 + 1,2-Propylene glycol
7 Water + Ethanol + T-940 + Gylcerol
8 Water + Ethanol + T-941 + Gylcerol
9 Water + 1-Propanol + T-940 + Gylcerol
10 Water + 1-Propanol + T-941 + Gylcerol
11 Water + 2-Propanol + T-940 + Gylcerol
12 Water + 2-Propanol + T-941 + Gylcerol

The Category Chemicals Section is used by both graphical and combinatorial designs. The section contains a single field displaying the table of ingredient chemicals Each ingredient category is listed in a speparate column.

Typical Usage

When creating a Mixture Design, either graphical or combinatorial, you:

  1. Specify the knowledge base to be used for the design. The knowledge base is specified in the design's Knowledge Base Section.
  2. Enter the ingredient categories in the Design Categories Section.
  3. Enter the chemicals for each ingredient category in this section. Note chemicals are selected from the specified knowledge for each category. Thus, both the knowledge base and ingredient categories must be entered first.
Example: Entering ingredient category chemicals
  1. Open the MKS Mixture Design Examples document. This document is distributed with both Synapse's Professional Edition and Synapse's Basic Edition. See our library page for the latest version of this document.
  2. Create a copy of this document (see here) to use for this example.
  3. Change to the Combinatorials Chapter and natigate to the Example DMSO Cosolvent Design 01 design. (See the Navigation Overview documentation for details on navigating chapters and pages.)
  4. Scroll to the Category Chemicals Section.
  5. Click the left mouse button on the section's table control. Synapse activates the Category Chemicals dialog.
    Combobox control for selecting which category you wish to edit.
    Table control displaying those chemicals contained in the currently selected category.
    Add button used for adding chemicals to the currently selected category.
    See documentation on the Category Chemicals Dialog for additional details.
  6. Use the Category control to select the Cosolvent category. The dialog displays the chemicals currently contained in this category.
  7. Press the dialog's Add button. Synapse activates the Add Chemicals dialog. (See documentation on the Category Chemicals Add Dialog for details.)
  8. Select one or more chemicals and press the dialog's Add button. Synapse will add the selected chemicals to the current selected category.
  9. Finally, press the Category Chemicals dialog's Save button to store these updated category chemicals into the current design document.
Tip: Duplicate chemicals

Synapse will not add duplicate chemicals to a ingredient category. You can select dusplicate chemicals, e.g., by using the Category Chemicals dialog's Add button but Synapse will skip over these when adding chemicals.

Note that Synapse allows you to have the same chemical in more than one ingredient category. However, when performing a combinatorial design, mixtures having multiple occurrences of the same chemical are eliminated. When performing a graphical design, you can design mixtures with multiple occurrences of the same chemical.

Related Documentation
Topic Description
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.