{% set box_size = "28" %}

- Reactions
- {{ name }}

KIPET Results

Report

This report has been automatically generated using KIPET (version {{ version }}).

{% if models|length > 1 %}

These are the results from the solution of {{ models|length }} experiments or models using the ReactionSet class. Use the experiment button () to the left to switch between the results for each case.

{% else %}

The results from the solution of a single experiment or model are presented below.

{% endif %}

{% for name in models.keys() %} {% if loop.index == 1 %} {% set active = 'active' %} {% else %} {% set active = '' %} {% endif %}

General Information

{% if models[name].opt_data.variance_used %} {% if models[name].opt_data.var_method == 'originalchenetal' %} {% else %} {% endif %} {% endif %}

ReactionModel information
Reaction(s)	{% for name in models.keys() %} {{ name }} {% endfor %}
Type	{{ models[name].final_estimator }}
Variance Method	Chen et al. 2016 {{ models[name].opt_data.var_add }}	Short et al. 2020 {{ models[name].opt_data.var_add }}
Date	{{ models[name].time }}
File	{{ user_file }}
Log	{{ log_file }}

Code and Output

To view the code used to generate these results as well as the output log, click the buttons below. This is to keep a record in case the files listed above have been modified or are no longer available.

Show Code

Show Log

Model ({{ name }})

Settings

KIPET has many settings. If you wish to see the settings used in this current model, click on the button below.

Show Settings

{% for key, value in models[name].settings.items() %}

{{ value[0] }} ({{ key }})

{% for key_, value_ in value[1].items() %} {% endfor %}

Name	Value
{{ key_ }}	{{ value_ }}

{% endfor %}

Close Settings

Model Parameters

{% if models[name].param_data|length == 0 %}

The current model does not have any parameter information

{% else %} {% for param in models[name].param_data %} {% endfor %}

Model parameters their provided data.
Name	Value	Bounds	Units	Description
{{ param.name }}	{{ param.initial }}	({{ param.lb}}, {{ param.ub }})	{{ param.units }}	{{ param.description }}

{% endif %}

Model Components

{% if models[name].comp_data|length == 0 %}

The current model does not have any components

{% else %} {% for comp in models[name].comp_data %} {% endfor %}

Model components and their provided data.
Name	Initial Value	Units	Variance	Known I.C.	Absorbing	Description
{{ comp.name }}	{{ comp.value }}	{{ comp.units }}	{{ comp.variance }}	{{ comp.known }}	{{ comp.absorbing }}	{{ comp.description }}

{% endif %}

Model States

{% if models[name].state_data|length == 0 %}

The current model does not have any complementary states.

{% else %} {% for comp in models[name].state_data %} {% endfor %}

Model states and their provided data. Note that volume (V) is added automatically to all models.
Name	Initial Value	Units	Variance	Known I.C.	Description
{{ comp.name }}	{{ comp.value }}	{{ comp.units }}	{{ comp.variance }}	{{ comp.known }}	{{ comp.description }}

{% endif %}

Model Constants

{% if models[name].const_data|length == 0 %}

The current model does not have any constants

{% else %} {% for comp in models[name].const_data %} {% endfor %}

Model constants and their provided data.
Name	Value	Units	Description
{{ comp.name }}	{{ comp.value }}	{{ comp.units }}	{{ comp.description }}

{% endif %}

ODEs

{% for key, value in models[name].ode_data.items() %} {% endfor %}

ODEs used in the ReactionModel
Variable	Equation
{{ key }}	{{ value }}

DAEs

{% if models[name].age_data is not none %}

{% for key, value in models[name].age_data.items() %} {% endfor %}

DAEs used in the ReactionModel
Variable	Reaction	Equation
{{ key }}	{{ value[0] }}	{{ value[1] }}

{% else %}

The current model does not have any DAEs

{% endif %}

Dosing Points

{% if models[name].feeds is none %}

The current model does not have any dosing points

{% else %} {% for comp in models[name].feeds %} {% endfor %}

Dosing point information
Component	Time	Concentration	Amount
{{ comp[0] }}	{{ comp[1] }}	{{ comp[2][0] }} {{ comp[2][1] }}	{{ comp[3][0] }} {{ comp[3][1] }}

{% endif %}

{% if models[name].abs_data is not none %}

Absorbance Data

Provided absorbance data for the following components has been provided:

{% for chart in models[name].chart_abs_files %}

File {% endfor %} {% endif %} {% if models[name].data_chart_files is not none %}

Spectral Data

File	{{ models[name].spectra_file }}
Unwanted Contribution	{{ models[name].g_contrib }}

Pre-processing

{% if models[name].spectral_info is not none %} {% for sd in models[name].spectral_info %} {% for key, value in sd.items() %} {% endfor %}

{{ key }}	{{ value }}

{% endfor %} {% endif %}

Show Spectral Data

File

{% endif %}

Results ({{ name }})

{% if models[name].final_estimator == 'parameter estimation' %}

Parameter Results

{% if models[name].param_data|length == 0 %}

The current model does not have any parameter information

{% else %} {% if models[name].confidence is not none %} {% endif %} {% for param in models[name].param_data %} {% if models[name].confidence is not none %} {% endif %} {% endfor %}

Parameters fit using KIPET alongside their provided data.
Name	Optimal Value	+/- (95% CI)	Fixed	Bounds	Units	Description
{{ param.name }}	{{ "%.8e"\|format(param.value) }}	{% if not param.fixed %} {{ "%.8e"\|format(models[name].confidence[param.name]) }} {% else %} - {% endif %}	{{ param.fixed }}	({{ param.lb}}, {{ param.ub }})	{{ param.units }}	{{ param.description }}

{% endif %}

{% endif %} {% if models[name].covariance is not none %}

Parameter Covariances

{% for param in models[name].covariance.columns %} {% endfor %} {% for param in models[name].covariance.columns %} {% for param2 in models[name].covariance.columns %} {% endfor %} {% endfor %}

Parameter covariances predicted from inverse reduced Hessian.
	{{ param }}
{{ param }}	{{ "%.8e"\|format(models[name].covariance[param][param2]) }}

{% endif %} {% if models[name].final_estimator != 'simulation' %}

Component Variances

{% if models[name].variances|length == 0 %}

The current model does not have any variance information

{% else %} {% if models[name].opt_data.variance_used %} {% if models[name].opt_data.var_method == 'originalchenetal' %} {% else %} {% endif %} {% else %} {% endif %} {% for param, variance in models[name].variances.items() %} {% endfor %}

Variances calculated using the method in Chen et al. 2016
Name	Variance
{{ param }}	{{ "%.5e"\|format(variance) }}

{% endif %}

{% endif %} {% if models[name].opt_data.var_method == 'direct_sigmas' %}

Calculated Variances

These values were calculated using the direct sigma method. (Short et al. 2020)

{% for key, value in models[name].delta_results.items() %}

Point #{{ key }}

{% for key_, value_ in value.items() %} {% endfor %}

Name	Value
{{ key_ }}	{{ value_ }}

{% endfor %}

{% endif %} {% if models[name].bounds is not none and models[name].bounds|length > 0 %}

Profile Bounds

{% for stat in models[name].bounds %} {% endfor %}

User defined profile bounds
Name	Profile	Range	Bounds
{{ stat[1] }}	{{ stat[0] }}	{{ stat[2] }}	{{ stat[3] }}

{% endif %}

Charts

{% for chart in models[name].chart_C_files %}

File {% endfor %} {% for chart in models[name].chart_S_files %}

File {% endfor %} {% for chart in models[name].chart_U_files %} {% if loop.index == 1 %}

Show State Charts

{% endif %}

File

{% endfor %} {% for chart in models[name].chart_Y_files %} {% if loop.index == 1 %}

Show DAE Charts

{% endif %}

File

{% endfor %}

{% if models[name].final_estimator == 'parameter estimation' %}

Diagnostics

Show Diagnostics

{% for stat in models[name].diagnostics %} {% endfor %}

Model statistics related to fit.
Statistic	Value	Description
{{ stat.name }}	{{ "%.6e"\|format(stat.value) }}	{{ stat.description }}

{% if models[name].res_chart is not none %}

File {% endif %} {% if models[name].par_chart is not none %}

File {% endif %}

Close Diagnostics

{% endif %}

{% endfor %}