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Object[Analysis, Kinetics]

Fitting the unknown kinetic rates in a ReactionMechanism using experimental or simulated kinetic trajectories.

Organizational Information

    Name

    Name of this Object.
    Format: Single
    Class: String
    Programmatic Pattern: _String
    Pattern Description: A string.

    ID

    ID of this Object.
    Format: Single
    Class: String
    Programmatic Pattern: _String
    Pattern Description: The ID of this object.

    Object

    Object of this Object.
    Format: Single
    Class: Expression
    Programmatic Pattern: Object[Analysis, Kinetics, _String]
    Pattern Description: The object reference of this object.

    Type

    Type of this Object.
    Format: Single
    Class: Expression
    Programmatic Pattern: Object[Analysis, Kinetics]
    Pattern Description: Object[Analysis, Kinetics]

    Notebook

    Notebook this object belongs to.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Pattern Description: An object of that matches ObjectP[Object[LaboratoryNotebook]].

    Author

    The person who ran the analysis.
    Format: Single
    Class: Link
    Programmatic Pattern: _Link
    Relation: Object[User]

General

Analysis & Reports

    Rates

    The unknown rate variables from the InitialMechanism along with their fitted values.
    Format: Multiple

    [[1]] Rate Variable Name

      Header: Rate Variable Name
      Class: Expression
      Programmatic Pattern: _Symbol

    [[2]] Fitted Value

      Header: Fitted Value
      Class: Real
      Programmatic Pattern: NumericP

    RatesStandardDeviation

    The standard deviation of the fitted rate values.
    Format: Multiple

    [[1]] Rate Variable Name

      Header: Rate Variable Name
      Class: Expression
      Programmatic Pattern: _Symbol

    [[2]] Standard Deviation

      Header: Standard Deviation
      Class: Real
      Programmatic Pattern: NumericP

    RatesDistribution

    The distribution of the fitted rate values.
    Format: Multiple

    [[1]] Rate Variable Name

      Header: Rate Variable Name
      Class: Expression
      Programmatic Pattern: _Symbol

    [[2]] Distribution

      Header: Distribution
      Class: Expression
      Programmatic Pattern: QuantityDistributionP[]

    ReactionMechanism

    The fully specified ReactionMechanism that best fits the training data, which is the initial ReactionMechanism with the fitted rates substituted in for the unknown rates.
    Format: Single
    Class: Compressed
    Programmatic Pattern: ReactionMechanismP

    PredictedTrajectories

    The kinetic trajectories predicted by the fitted model when simulated with the intial states and injections specified in the TrainingData.
    Format: Single
    Class: Compressed
    Programmatic Pattern: {TrajectoryP...}

    NumberOfIterations

    The number of steps required to by the optimizer to solve for the kinetic rates, which is a measure of how difficult the fitting was.
    Format: Single
    Class: Integer
    Programmatic Pattern: GreaterEqualP[0, 1]

    Residual

    The minimum value of the objective function, which is achieved at the solution of the optimization problem (i.e. the fitted rates). This is a measure of how well the fitted model matches the training data.
    Format: Single
    Class: Real
    Programmatic Pattern: NumericP

Statistical Information

    SumSquaredError

    Sum of squared errors across all training trajectories and predicted trajectories.
    Format: Single
    Class: Real
    Programmatic Pattern: GreaterEqualP[0]
Last modified on Mon 26 Sep 2022 15:43:43