SorptionModel-class. chemosensors 0.7.7

Usage

defaultSorptionModel()

SorptionModel(...)

Arguments

...: parameters of constructor.

Value

List of the default parameters.

Description

Method knum.

Method concUnitsSorption.

Class SorptionModel controls the the amount of gas absorbed by the sensor, that emulates the non-linearity nature intrinsic for the polymeric sensors.

Function to get default constructor parameters of class SorptionModel.

Constructor method of SorptionModel Class.

Wrapper function SorptionModel.

Details

The model is based on the extended Langmuir isotherm for a multi-component gas mixture, and has two parameters per analyte, Q denotes the sorption capacity and K stands for the sorption affinity.

Slots of the class:

`knum`
`sorptionModel`	List of model parameters 'K' and 'Q'.

Slots of the class:

`knum`	Sensor number that encodes a UNIMAN sorption profile (`1:17`). The default value is `1`.
`gases`	Gas indices.
`ngases`	The number of gases.
`gnames`	Names of gases.
`concUnits`	Concentration units external to the model, values given in an input concentration matrix.
`concUnitsInt`	Concentration units internal for the model, values used numerically to evaluate the Langmuir relation.
`sorptionModel`	A list that contains the Langmuir parameters.
`srdata`	The reference data of Lanmuir parameters from UNIMAN dataset (see `UNIMANsorption`).
`alpha`	(parameter of sensor non-linearity in mixtures) A scaling coefficient of non-linearity induced via the affinity parameter `K`. The default value is `2.25`.

Methods of the class:

predict Predicts a model response to an input concentration matrix.

The plot method has three types (parameter y):

`response`	(default) Shows a modeled trasnformation of concentration profile per analyte.
`data`	Shows the reference data from UNIMAN dataset.
`predict`	Depicts input and ouput of the model for all analytes.

Note

We introduce a single parameter alpha of the model to control the level of non-linearity simulated by the Langmuir isotherm. This parameter alpha defines a normalization across the 17 UNIMAN sorption profiles from dataset UNIMANsorption, scaling K values based on other two parameters Kmin (default value 1 and Kmax (default value 150). Normalization can be disable by setting parameter Knorm to FALSE, that results in usage of the sorption K parameters, equal to UNIMAN ones.

Examples

# sorption model: default initialization
sm <- SorptionModel()

# get information about the model
show(sm)

 Sorption Model (knum 1), alpha 2.25

print(sm)

 Sorption Model
 - knum 1 
 - 3 gases A, B, C 


plot(sm)  



# model: custom parameters
# almost linear model
sm <- SorptionModel(alpha=0.01, gases=c(1, 3)) 
plot(sm, main="Almost linear model, non-linearity 0.01")



# non-linear model
sm <- SorptionModel(alpha=0.3, gases=c(1, 3)) 
plot(sm, main="Non-linear model, non-linearity 0.5")



# saturated model
sm <- SorptionModel(alpha=0.5, gases=c(1, 3)) 
plot(sm, main="Saturated model, non-linearity 1")



# model with UNIMAN sorption parameters
sm <- SorptionModel(Knorm=FALSE, gases=c(1, 3)) 
plot(sm, main="Model with UNIMAN parameters (no normalization)")



# method plot
#  - plot types 'y': response, data, predict
sm <- SorptionModel() # default model

plot(sm, "response", main="plot(sm, 'response')") 


# default plot type, i.e. 'plot(sm)' does the same plotting

plot(sm, "data", main="plot(sm, 'data')")



plot(sm, "predict", main="plot(sm, 'predict')")