Relationships »

Grid Views

Parameter Relationships

This grid contains the list of Relationships and a Preview Pane for the selected relationship.
The Relationships are defined by the following columns:

• The Include column is used to specify if the the relationship should be used in the Estimation. By default, each new Relationship is included. If a given relationship is not included, it will not be taken into account when the estimation model is solved.
• The Relation column displays the name of each Parameter Relationship. This is a Special Syntax column. The relation can be renamed by editing this field.
• The Kinetic Parameter column is used to define which kinetic parameter will be considered in writing the Relationship. The options are: PreExponential, Activation Energy and Both. The PreExponential option is set as default.
• The Type column allows you to select the equation type of the Left Hand Side of the Parameter Relationship. Two options are available, and the general expression for each of them are:
  
  
  • Linear Sum (default):
    
  • Nonlinear Product (only available for PreExponentials):
  Where coeff_i and exp_i are numerical values entered by the user that represent the Coefficients and Exponents respectively, while Param_i can be PreExponential or Activation Energy, according to what was selected in the Kinetic Parameter column.
  
  
Note:
For Relationships involving PreExponentials, whenever possible, it is advisable to use the Type as Nonlinear Product. For example, it is better to model an relationship A1/A2 < 5 as a direct nonlinear relationship, rather than the equivalent linear one which is A1 - 5 A2 < 0. From the solution algorithm point of view, the nonlinear version has significantly better numerical properties in terms of scaling compared to the linear one, especially when the preexponential values are too big. Internally, the nonlinear relationships are converted to their logarithmic form, thus improving the scaling in the equation.


• The Expression column (Read-Only) displays the left hand side of the Relationship. It is generated automatically based on the entries in the Relationship Name - Relationship Term grid.
• The Constraint Type column is used to select whether the left hand side of the relationship will be: a) less than or equal, b) equal or c) greater than or equal to the right hand side. The default value is equal.
• The Right Hand Side column is used to enter the numerical value of the right hand side. The default value is zero.
• The Mark column is used to mark a series of parameter relationships for actions such as deletion.
  

Adding a Relationship

You may add a new Relationship by going to the last row and entering the name of the desired Relationship. The row will change to edit mode, and you may save this relation with the <ENTER> key or by clicking on the pencil icon in the row header. This only enters the Relationship name and the default values for the Kinetic Parameter, Type and Right Hand Side columns. The terms for this relationship then have to be added in the Relationship Name - Relationships Terms grid, where you may select the reactions, direction and coefficients for the parameters involved in the new Relationship.

Deleting a Relationship

A Relationship may be deleted by selecting their corresponding row and using the <DELETE> key.


Relationship Name - Relationship Terms

In this grid, the Terms that constitute a given Relationship are defined. Here, you may add parameter terms for the selected relationship in the Parameter Relationship grid. The grid is organized in columns as follows:

• The Reaction - Direction column displays the reaction and direction to which the parameter belongs.
  Once the Parameter Type (PreExponential/Activation Energy), Reaction and Direction are defined, the parameter is specified uniquely.
• The Coefficient/Exponent column stores the coefficient that multiplies the chosen parameter for linear sum relationships. For nonlinear product relationships, the same column stores the Exponents. The default value is zero.

Adding a Term

You may add a Term for a given Relationship by going to the Reaction column and selecting the reaction to which the parameter belongs. In case that the selected reaction has Forward and Reverse directions, you must select the direction. If the chosen reaction has only one direction, that unique direction will be selected automatically. Then, you may enter the value of the Coefficient.

Deleting a Term

A Term may be deleted by selecting the Term row and using the <DELETE> key.

Grid Views

Parameter Relationships

This grid contains the list of Relationships for the reaction orders.
The order Relationships are defined by the following columns:

• The Include column is used to specify if the the relationship should be used in the Estimation. By default, each new Relationship is included. If a given relationship is not included, it will not be taken into account when the estimation model is solved.
• The Relation column displays the name of each Order Relationship. This is a Special Syntax column. The relation can be renamed by editing this field.
• The Expression column (Read-Only) displays the left hand side of the Relationship. It is generated automatically based on the entries in the Relationship Name - Relationship Term grid.
• The Constraint Type column is used to select in the relationship whether the left hand side will be: a) less than or equal, b) equal or c) greater than or equal to the right hand side. The default value is equal.
• The Right Hand Side column is used to enter the numerical value of the right hand side. The default value is zero.
• The Mark column is used to mark a series of order relationships for actions such as deletion.
  

Adding/Deleting a Relationship

Please see the sections related for the Mass Action tab.


Relationship Name - Relationship Terms

In this grid, the Terms that constitute a given Relationship are defined. Here, you may add parameter terms for the selected relationship in the Order Relationship grid. The grid is organized in columns as follows:

• The Reaction - Direction column displays the reaction and direction to which the parameter belongs.
• The Compound column displays all compounds that were entered in the Reaction Name Orders grid of Chemistry → Kinetics → Parameters node, for the reaction and direction defined in the previous columns. Once the Reaction, Direction and Compound are defined, the parameter is specified uniquely.
• The Coefficient column stores the coefficient that multiplies the chosen parameter in the Relationship. The default value is zero.

Adding/Deleting a Term

Please see the sections related for the Mass Action tab.

Grid Views

Parameter Relationships

This grid contains the list of Relationships for the LHHW Sites.
The Relationships are defined by the following columns:

• The Include column is used to specify if the the relationship should be used in the Estimation. By default, each new Relationship is included. If a given relationship is not included, it will not be taken into account when the estimation model is solved.
• The Relation column displays the name of each Order Relationship. This is a Special Syntax column. The relation can be renamed by editing this field.
• The Kinetic Parameter column is used to define which kinetic parameter will be considered in writing the Relationship. The options are: PreExponential, Activation Energy and Both. The PreExponential option is set as default.
• The Type column allows you to select the equation type of the Left Hand Side of the Parameter Relationship. The options available are same as in Mass Action tab.
• The Expression column (Read-Only) displays the left hand side of the Relationship. It is generated automatically based on the entries in the Relationship Name - Relationship Term grid.
• The Constraint Type column is used to select in the relationship whether the left hand side will be: a) less than or equal, b) equal or c) greater than or equal to the right hand side. The default value is equal.
• The Right Hand Side column is used to enter the numerical value of the right hand side. The default value is zero.
• The Mark column is used to mark a series of order relationships for actions such as deletion.
  

Adding/Deleting a Relationship

Please see the sections related to the Mass Action tab.


Relationship Name - Relationship Terms

In this grid, the Terms that constitute a given Relationship are defined. Here, you may add parameter terms for the selected relationship in the Parameter Relationship grid. The grid is organized in columns as follows:

• The Site column displays the LHHW Site to which the parameter belongs.
• The Term column display all the terms for the selected Site.
• The Coefficient column stores the coefficient that multiplies the chosen parameter in the Relationship. The default value is zero.

Adding/Deleting a Term

Please see the sections related for the Mass Action tab.