Determining reaction order and kinetic formula

The functions seeks to determine the reaction order and kinetic rate constant for chemical models that best fit degradation kinetic data. The input of the function is a data-frame organized as follows:

1. first columns, time data;

2. second columns, concentration data;

3. third column (optional, but highly recommended), experimental error

Usage

det_order(dframe)

Arguments

dframe

a data-frame with 2 or 3 columns, containing time, concentrations, and (optional) error data.

Value

A ord_res object containing in a list the following information:

1. the phase space coordinates of transformed data;

2. the linear regression performed in the phase space;

3. a boolean variable indicating if the estimate of the degradation rate constant is statistically significant;

4. non-linear regression performed using a n^th^-order kinetic model (if n=0 the regression is linear);

5. the data-frame given as the input;

6. the estimated reaction order.

See also

results() to print the results or goodness_of_fit() to visualize the major goodness-of-fit measures; plot_ord() to plot the regressions in both the phase and conventional spaces; kin_regr() to extract the best kinetic model that explain the data and phase_space() to extract the linear regression in the phase space.

Examples

t <- c(0, 4, 8, 12, 16, 20)
conc <- c(1, 0.51, 0.24, 0.12, 0.07, 0.02)
err <- c(0.02, 0.05, 0.04, 0.04, 0.03, 0.02)
dframe <- data.frame(t, conc)
res <- det_order(dframe)
#> Reaction order estimated: 1

class(res)
#> [1] "ord_res"



dframe2 <- data.frame(t, conc, err)
res2 <- det_order(dframe2)
#> Reaction order estimated: 1

res2[[5]] == dframe2
#>         t conc  err
#> [1,] TRUE TRUE TRUE
#> [2,] TRUE TRUE TRUE
#> [3,] TRUE TRUE TRUE
#> [4,] TRUE TRUE TRUE
#> [5,] TRUE TRUE TRUE
#> [6,] TRUE TRUE TRUE