Parameters

Mass Action

For Mass Action Reactions, the information shown in this tab describes all the kinetics. For LHHW Reactions, the information shown here represents the numerator of the LHHW Kinetics. The information shown here is read-only and displays the estimated PreExponential factors, Activation Energy and Compounds Orders for each reaction. The rate coefficient given by is also reported. A and E represent the reaction Preexponential and Activation Energy respectively while T_avg is the average temperature of all data sets included in the project. Values that are less than 1e-20 are reported as zero.

Notes:
A green font is applied to the parameters whose solution lies at a lower/upper bound and with non-zero marginal values. Arrows and are shown to indicate values at the their upper and lower bounds respectively.
When a reversible reaction is fast enough so that composition in the reactor is close to equilibrium, the arrow is shown. More details on this feature are provided in Solution Options node.

LHHW Sites

The LHHW Sites tab shows the estimated parameters for the LHHW Sites in two sub-tabs. The Kinetics Sites tab displays the PreExponential, Energy Term and Orders for each term in each site along with the site constant. The Exponents tab shows the exponent for each site in the corresponding LHHW reaction.
The adsorption constant given by is also reported. A and E represent the Preexponential and Energy parameters respectively while T_avg is the average temperature of all sets included in the project.

Note:
A green font is applied to the parameters whose solution lies at a lower/upper bound and with non-zero marginal values. Arrows and are shown to indicate values at the their upper and lower bounds respectively.

Confidence

This tab is shown when parameters are being estimated and the Confidence calculations option is enabled in Solution Options node. It shows the 95% confidence interval for the estimated mass action and LHHW parameters in their respective sub-tabs. For each parameter, the 95% confidence interval is shown first. A subsequent series of columns, with captions highlighted in a gray background, show additional information that provide context to the confidence interval. The best way to understand these numbers is to see this Example.

Copy Grid

You can copy all the tab data so to be pasted in Excel or another app. This action is based on the active grid, so you must click on a grid to use it.


Export to an Excel File

All the information in this node can be exported to Excel through this action.


All Parameters

When the All Parameters toggle button is active, all parameters are displayed: Preexponentials, Activation Energies and Orders.
When inactive, the compounds orders for the reactions and for the LHHW Site terms are hidden.


Confidence Filters

These filters are available only in Confidence tabbed view.
When none is selected, all parameter rows are shown. When selecting any of the filters, it shows the parameter rows that satisfy the criteria. If two or more filters are selected, it shows the rows that satisfy at least one to the criteria.
Below the list of possible filters and what parameters they refer to:

• High Traffic Reaction: Mass Action parameters belonging to reactions whose molar traffic is at least 25% of the reaction with the highest traffic.
• Low Traffic Reaction: Mass Action parameters belonging to reactions whose molar traffic is less than 0.5% of the reaction with the highest traffic.
• High Term contribution to Site: Parameters for the Site terms whose contribution to total site value is more than 25% on average.
• Low Term contribution to Site: Parameters for the Site terms whose contribution to total site value is less than 0.1% on average.
• Parameter at Bound: Parameters whose confidence could not be calculated due to be its solution at a bound.
• Parameter not affecting LSQ: Parameters whose confidence could not be calculated as they do not affect LSQ.
• Not reported due to Parameter Relationships: Parameters whose confidence could not be calculated as they belong to a Parameter Relationships.
• Simulation Infeasible: Parameters whose confidence could not be calculated as the simulation around its solution value is infeasible.

Project Explorer

Estimation

Solution Options

Results