Category Chemicals Dialog

Applicability: Synapse (core versions 0315+)

The Category Chemicals Dialog is used by the Category Chemicals Section to add, remove, and edit those chemicals which will be used in a graphical or combinatorial mixture design.

The dialog is activated by clicking the left mouse button on the section's table control or by clicking the right mouse button on the table control and selecting the 'Edit Data' command from the field's commands menu.

Dialog Controls

The Category Chemicals Dialog provides numerous capabilities for adding, removing, editing, and sorting category chemicals.

1	Category Control: enables you to specify which category is currently being edited. Selecting a category displays that category's chemicals in the dialog's table control enabling you to add, remove, and edit those chemicals. See below for additional details.
2	Source Control: displays the name of the knowledge base assigned to the current mixture design. Only those chemicals in the source knowledge base can be added to a category.
3	Chemicals Table Control: displays the chemicals contained within the currently selected category. Clicking the left mouse button on a table row selects that table row. Clicking and holding the left mouse button down and then dragging the mouse will select several table rows. Double-clicking the left mouse button on a row selects the row and activates the Edit Chemical dialog.
4	Edit Button: activates the Edit Chemical Dialog which enables you to add or modifiy a chemical in the currently selected category.
5	Append Button: displays a menu enabling you to add chemicals to the current category. Chemicals can be added by specifying their application, family, name, or presence within a bookmark set. See below for additional details.
6	Remove Button: removes all selected chemicals from the current category.
7	Commands Button: pressing the dialog's Commands button or clicking the right mouse button on the table control displays the commands menu. This menu provides standard commands for copying, pasting, and clearing chemicals. See the documentation on Common Menu Commands for details.
8	Sort Button: the dialog's Sort button will be enabled if two or more rows are selected. Pressing the Sort button will sort selected chemicals by name in ascending order.
9	Add Rows Button: pressing the Add Rows button will add rows to the bottom of the table control.
10	Verify Button: checks that each listed chemical is present in the source knowledge base. The application notifies you if one or more of the listed chemicals could not be found in the source. See below for details.

Selecting a Category

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, we might ask Synapse to design mixtures of alcohols and alkanes that form azeotropes. Our mixture design would thus have two deisgn categories.

The Category Chemicals Dialog's Category control is used to switch between categories when adding chemicals. So, for this example design, you would first add chemicals to the alcohols category and then switch to the Alkanes category and add more chemicals.

Edit Dialog

Pressing the Edit button activates the Edit Chemical Dialog. This dialog enables you to select a chemical, from those contained in the source knowledge base, to be added to the current category.

1	Category Control: displays the currently selected category to which the selected chemical will be added.
2	Source Control: displays the name of the knowledge base assigned to the current mixture design. The listed chemicals will be retrieved from this source knowledge base.
3	Chemicals Table Control: displays the chemicals retrieved from the source knowledge base. Clicking the left mouse button on a table row selects that table row.
4	Detail Button: activates the Chemical Detail Dialog which shows the selected chemical's molecular structure, synonyms, applications, and constant properties.
5	Find Button: activates the All Chemicals Dialog which enables you to select a chemical by its name or synonym and search for substring matches. Using the Find Button can be very helpful because all category chemicals are listed by their identifier.

Note that the Edit Chemical Dialog will not add duplicate chemicals to a category.

Appending Category Chemicals

Pressing the dialog's Append button displays a menu containing commands for adding chemicals by application, bookmark, family, or name.

Appending Chemicals by Application

Selecting the Append by Application command instructs the application to compile all chemicals in the source knowledge base and allocate them by application. The compiled chemicals are shown in the Compiled Applications Dialog.

1	Category Control: displays the currently selected category to which the selected chemicals will be added.
2	Source Control: displays the name of the knowledge base assigned to the current mixture design. Only those chemicals in the source knowledge base can be added to a category.
3	Application Control: displays the names of the compiled applications. Selecting an application displays those chemicals that have that application. (See documentation for the Chemicals Chapter's Categories Section for details on assigning a chemical's applications.)
4	Chemicals List Control: displays the chemicals that have the selected application. Clicking the left mouse button on a chemical selects that chemical. Multiple chemicals can be selected.
5	All Button: selects all of the currently displayed chemicals.
6	None Button: deselects all of the currently displayed chemicals.

Appending Chemicals using Bookmarks

Selecting the Append by Bookmark activates the Select Bookmark Dialog . This dialog lists all the open bookmark documents and the bookmark sets they contain. You can also use the Bookmark Dialog's Browse button to open a bookmark document.

Selecting a bookmark set and pressing the dialog's OK button, activates the Add Bookmark Chemicals Dialog. This dialog lists all the bookmarked chemicals. (Non-chemical bookmarks are not added to the Add Bookmark Chemicals Dialog.)

1	Category Control: displays the currently selected category to which the selected chemicals will be added.
2	Bookmark Control: displays the name of the bookmark set from which the listed chemicals were obtained.
3	Chemicals List Control: displays the chemicals listed in the selected bookmark set. Clicking the left mouse button on a chemical selects that chemical. Multiple chemicals can be selected.
4	All Button: selects all of the currently displayed chemicals.
5	None Button: deselects all of the currently displayed chemicals.

Note that by using a bookmark set you made add chemicals that are not present in the associated source knowledge base. Thus, it is important to use the Category Chemicals Dialog's Verify button to identify any chemicals missing from the source knowledge base. (It is good practice to always use the Verify button before saving a modified set of category chemicals.)

Appending Chemicals by Family

Selecting the Append by Family command instructs the application to compile all chemicals in the source knowledge base and allocate them by chemical family. The compiled chemicals are shown in the Compiled Families Dialog.

1	Category Control: displays the currently selected category to which the selected chemicals will be added.
2	Source Control: displays the name of the knowledge base assigned to the current mixture design. Only those chemicals in the source knowledge base can be added to a category.
3	Family Control: displays the names of the compiled chemical families. Selecting a family displays those chemicals that belong to that family. (See documentation for the Chemicals Chapter's Categories Section for details on assigning chemical families.)
4	Chemicals List Control: displays the chemicals that belong to the selected family. Clicking the left mouse button on a chemical selects that chemical. Multiple chemicals can be selected.
5	All Button: selects all of the currently displayed chemicals.
6	None Button: deselects all of the currently displayed chemicals.

Appending Chemicals by Name

Selecting the Append Chemicals command activates the Add Chemicals Dialog. The dialog enables you to select one or more chemicals, find chemicals by partial name, and display details about selected chemicals.

1	Category Control: displays the currently selected category to which the selected chemicals will be added.
2	Source Control: displays the name of the knowledge base assigned to the current mixture design. Only those chemicals in the source knowledge base can be added to a category.
3	Chemicals List Control: displays the chemicals present in the source knowledge base. Clicking the left mouse button on a chemical selects that chemical. Multiple chemicals can be selected.
4	Select All Button: selects all of the currently displayed chemicals.
5	Select None Button: deselects all of the currently displayed chemicals.
6	Detail Button: activates the Chemical Detail Dialog which shows the selected chemical's molecular structure, synonyms, applications, and constant properties.
7	Find Button: activates the All Chemicals Dialog which enables you to select a chemical by its name or synonym and search for substring matches. Using the Find Button can be very helpful because all category chemicals are listed by their identifier.

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.