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The simplest form of a group-contribution method is the determination of a component property by summing up the group contributions : [] = +.This simple form assumes that the property (normal boiling point in the example) is strictly linearly dependent on the number of groups, and additionally no interaction between groups and molecules are assumed.
Identifiability of the model in the sense of invertibility of the map is equivalent to being able to learn the model's true parameter if the model can be observed indefinitely long. Indeed, if { X t } ⊆ S is the sequence of observations from the model, then by the strong law of large numbers ,
Alternatively, the NARMAX (Nonlinear AutoRegressive Moving Average model with eXogenous inputs) algorithms which were developed as part of nonlinear system identification [8] can be used to select the model terms, determine the model structure, and estimate the unknown parameters in the presence of correlated and nonlinear noise. The advantage ...
Chemometrics is the science of extracting information from chemical systems by data-driven means. Chemometrics is inherently interdisciplinary, using methods frequently employed in core data-analytic disciplines such as multivariate statistics, applied mathematics, and computer science, in order to address problems in chemistry, biochemistry, medicine, biology and chemical engineering.
In the context of nonlinear system identification Jin et al. [9] describe grey-box modeling by assuming a model structure a priori and then estimating the model parameters. Parameter estimation is relatively easy if the model form is known but this is rarely the case.
The original model uses an iterative three-stage modeling approach: Model identification and model selection: making sure that the variables are stationary, identifying seasonality in the dependent series (seasonally differencing it if necessary), and using plots of the autocorrelation (ACF) and partial autocorrelation (PACF) functions of the dependent time series to decide which (if any ...
In statistics and econometrics, set identification (or partial identification) extends the concept of identifiability (or "point identification") in statistical models to environments where the model and the distribution of observable variables are not sufficient to determine a unique value for the model parameters, but instead constrain the parameters to lie in a strict subset of the ...
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. [1] The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies.