Help for package adsoRptionCMF

Type:

Package

Title:

Classical Model Fitting of Adsorption Isotherms

Version:

0.1.1

Author:

Paul Angelo C. Manlapaz

[aut, cre]

Maintainer:

Paul Angelo C. Manlapaz <pacmanlapaz@gmail.com>

Description:

Provides tools for classical parameter estimation of adsorption isotherm models, including both linear and nonlinear forms of the Freundlich, Langmuir, and Temkin isotherms. This package allows users to fit these models to experimental data, providing parameter estimates along with fit statistics such as Akaike Information Criterion (AIC) and Bayesian Information Criterion (BIC). Error metrics are computed to evaluate model performance, and the package produces model fit plots with bootstrapped 95% confidence intervals. Additionally, it generates residual plots for diagnostic assessment of the models. Researchers and engineers in material science, environmental engineering, and chemical engineering can rigorously analyze adsorption behavior in their systems using this straightforward, non-Bayesian approach. For more details, see Harding (1907) <doi:10.2307/2987516>.

License:

GPL-3

Encoding:

UTF-8

Imports:

nls2, stats, Metrics, ggplot2, boot

Suggests:

testthat

Config/testthat/edition:

RoxygenNote:

7.3.2

NeedsCompilation:

Packaged:

2025-06-28 08:20:28 UTC; PTRI

Repository:

CRAN

Date/Publication:

2025-06-28 08:40:02 UTC

Freundlich Isotherm Linear Analysis

Description

Performs linear modeling for the Freundlich adsorption isotherm using log-transformed data.

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

verbose

logical; if TRUE (default), prints summary and messages

Value

A list containing the results of the linear Freundlich model fitting, including:

Parameter estimates for the Freundlich model (KF and n).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Freundlich, H. 1907. Ueber die adsorption in loesungen. Z. Phys. Chem.57:385-470

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_freundlichLM(Ce, Qe, verbose = TRUE)
fit_freundlichLM(Ce, Qe)

Freundlich Isotherm Non-Linear Analysis

Description

Performs non-linear modeling for the Freundlich adsorption isotherm.

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

Value

A list containing the results of the non-linear Freundlich model fitting, including:

Parameter estimates for the Freundlich model (KF and n).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Freundlich, H. 1907. Ueber die adsorption in loesungen. Z. Phys. Chem.57:385-470

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_freundlichNLM(Ce,Qe)

Langmuir Isotherm Linear (Form 1) Analysis

Description

Performs linear modeling for the Langmuir adsorption isotherm using the linearized form Ce/Qe = (1/Qmax·b) + (Ce/Qmax).

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

verbose

logical; if TRUE (default), prints summary and messages

Value

A list containing the results of the linear Langmuir (Form 1) model fitting, including:

Parameter estimates for the Langmuir model (Qmax and Kl).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Langmuir, I. (1918) <doi:10.1021/ja01269a066> The adsorption of gases on plane surfaces of glass, mics and platinum. Journal of the American Chemical Society, 1361-1403.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_langmuirLM1(Ce, Qe, verbose = TRUE)
fit_langmuirLM1(Ce, Qe)

Langmuir Isotherm Linear (Form 2) Analysis

Description

Performs linear modeling for the Langmuir adsorption isotherm using the linearized form 1/Qe = (1/Qmax·b)(1/Ce) + (1/Qmax).

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

verbose

logical; if TRUE (default), prints summary and messages

Value

A list containing the results of the linear Langmuir (Form 2) model fitting, including:

Parameter estimates for the Langmuir model (Qmax and Kl).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Langmuir, I. (1918) <doi:10.1021/ja01269a066> The adsorption of gases on plane surfaces of glass, mics and platinum. Journal of the American Chemical Society, 1361-1403.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_langmuirLM2(Ce, Qe, verbose = TRUE)
fit_langmuirLM2(Ce, Qe)

Langmuir Isotherm Linear (Form 3) Analysis

Description

Performs linear modeling for the Langmuir adsorption isotherm using the linearized form Qe = Qmax - (1/b)(Qe/Ce).

Arguments

Ce

Numeric vector for equilibrium concentrations

Qe

Numeric vector for adsorbed amounts

verbose

logical; if TRUE (default), prints summary and messages

Value

A list containing the results of the linear Langmuir (Form 3) model fitting, including:

Parameter estimates for the Langmuir model (Qmax and Kl).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Langmuir, I. (1918) <doi:10.1021/ja01269a066> The adsorption of gases on plane surfaces of glass, mics and platinum. Journal of the American Chemical Society, 1361-1403.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_langmuirLM3(Ce, Qe, verbose = TRUE)
fit_langmuirLM3(Ce, Qe)

Langmuir Isotherm Linear (Form 4) Analysis

Description

Performs linear modeling for the Langmuir adsorption isotherm using the linearized form Qe/Ce = bQmax - bQe.

Arguments

Ce

Numeric vector for equilibrium concentrations

Qe

Numeric vector for adsorbed amounts

verbose

logical; if TRUE (default), prints summary and messages

Value

A list containing the results of the linear Langmuir (Form 4) model fitting, including:

Parameter estimates for the Langmuir model (Qmax and Kl).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Langmuir, I. (1918) <doi:10.1021/ja01269a066> The adsorption of gases on plane surfaces of glass, mics and platinum. Journal of the American Chemical Society, 1361-1403.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_langmuirLM4(Ce, Qe, verbose = TRUE)
fit_langmuirLM4(Ce, Qe)

Langmuir Isotherm Non-Linear Analysis

Description

Performs non-linear modeling for the Langmuir adsorption isotherm.

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

Value

A list containing the results of the non-linear Langmuir model fitting, including:

Parameter estimates for the Langmuir model (Qmax and Kl).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Langmuir, I. (1918) <doi:10.1021/ja01269a066> The adsorption of gases on plane surfaces of glass, mics and platinum. Journal of the American Chemical Society, 1361-1403.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
fit_langmuirNLM(Ce, Qe)

Temkin Isotherm Linear Analysis

Description

Performs linear modeling for the Temkin adsorption isotherm.

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

Temp

numeric value of temperature in Kelvin

verbose

logical; if TRUE (default), prints summary and messages

Value

A list containing the results of the linear Temkin model fitting, including:

Parameter estimates for the Temkin model (aT and bT).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Temkin, M.J., and Pyzhev, V. (1940). Kinetics of ammonia synthesis on promoted iron catalyst. Acta Phys. Chim. USSR 12, 327-356.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
Temp <- 298
fit_temkinLM(Ce, Qe, Temp, verbose = TRUE)
fit_temkinLM(Ce, Qe, Temp)

Temkin Isotherm Non-Linear Analysis

Description

Performs non-linear modeling for the Temkin adsorption isotherm.

Arguments

Ce

numeric vector for equilibrium concentration

Qe

numeric vector for adsorbed amount

Temp

numeric value for temperature (in Kelvin)

Value

A list containing the results of the non-linear Temkin model fitting, including:

Parameter estimates for the Temkin model (aT and bT).
Fit statistics such as Akaike Information Criterion (AIC), Bayesian Information Criterion (BIC), and R-squared.
Error metrics including Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Squared Error (MSE), Relative Absolute Error (RAE), and standard error of estimates.
A model fit plot with bootstrapped 95
A residual plot for diagnostic assessment of model performance.

Author(s)

Paul Angelo C. Manlapaz

References

Temkin, M.J., and Pyzhev, V. (1940). Kinetics of ammonia synthesis on promoted iron catalyst. Acta Phys. Chim. USSR 12, 327-356.

Examples

Ce <- c(0.01353, 0.04648, 0.13239, 0.27714, 0.41600, 0.63607, 0.80435, 1.10327, 1.58223)
Qe <- c(0.03409, 0.06025, 0.10622, 0.12842, 0.15299, 0.15379, 0.15735, 0.15735, 0.16607)
Temp <- 298
fit_temkinNLM(Ce, Qe, Temp)