Three experimental datasets from two water sediment systems and one soil

The datasets were used for the comparative validation of several kinetic evaluation software packages (Ranke, 2014).

test_data_from_UBA_2014

Format

A list containing three datasets as an R6 class defined by mkinds. Each dataset has, among others, the following components

title

The name of the dataset, e.g. UBA_2014_WS_river

data

A data frame with the data in the form expected by mkinfit

Source

Ranke (2014) Prüfung und Validierung von Modellierungssoftware als Alternative zu ModelMaker 4.0, Umweltbundesamt Projektnummer 27452

Examples

  
  # This is a level P-II evaluation of the dataset according to the FOCUS kinetics
  # guidance. Due to the strong correlation of the parameter estimates, the
  # covariance matrix is not returned. Note that level P-II evaluations are
  # generally considered deprecated due to the frequent occurrence of such
  # large parameter correlations, among other reasons (e.g. the adequacy of the
  # model).
  m_ws <- mkinmod(parent_w = mkinsub("SFO", "parent_s"),
                  parent_s = mkinsub("SFO", "parent_w"))
#> Successfully compiled differential equation model from auto-generated C code.
  f_river <- mkinfit(m_ws, test_data_from_UBA_2014[[1]]$data, quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
  plot_sep(f_river)

  summary(f_river)$bpar
#> Warning: Could not calculate correlation; no covariance matrix
#>                         Estimate se_notrans t value Pr(>t) Lower Upper
#> parent_w_0          9.598567e+01         NA      NA     NA    NA    NA
#> k_parent_w_sink     3.603743e-01         NA      NA     NA    NA    NA
#> k_parent_w_parent_s 6.031371e-02         NA      NA     NA    NA    NA
#> k_parent_s_sink     5.108964e-11         NA      NA     NA    NA    NA
#> k_parent_s_parent_w 7.419672e-02         NA      NA     NA    NA    NA
#> sigma               2.982879e+00         NA      NA     NA    NA    NA
  mkinerrmin(f_river)
#>             err.min n.optim df
#> All data 0.09246946       5  6
#> parent_w 0.06377096       3  3
#> parent_s 0.20882325       2  3

  # This is the evaluation used for the validation of software packages
  # in the expertise from 2014
  m_soil <- mkinmod(parent = mkinsub("SFO", c("M1", "M2")),
                    M1 = mkinsub("SFO", "M3"),
                    M2 = mkinsub("SFO", "M3"),
                    M3 = mkinsub("SFO"),
                    use_of_ff = "max")
#> Successfully compiled differential equation model from auto-generated C code.

  f_soil <- mkinfit(m_soil, test_data_from_UBA_2014[[3]]$data, quiet = TRUE)
#> Warning: Observations with value of zero were removed from the data
  plot_sep(f_soil, lpos = c("topright", "topright", "topright", "bottomright"))
  summary(f_soil)$bpar
#> Warning: Could not calculate correlation; no covariance matrix
#>                   Estimate se_notrans t value Pr(>t) Lower Upper
#> parent_0       76.55425584         NA      NA     NA    NA    NA
#> k_parent        0.12081956         NA      NA     NA    NA    NA
#> k_M1            0.84258649         NA      NA     NA    NA    NA
#> k_M2            0.04210878         NA      NA     NA    NA    NA
#> k_M3            0.01122919         NA      NA     NA    NA    NA
#> f_parent_to_M1  0.32240199         NA      NA     NA    NA    NA
#> f_parent_to_M2  0.16099854         NA      NA     NA    NA    NA
#> f_M1_to_M3      0.27921501         NA      NA     NA    NA    NA
#> f_M2_to_M3      0.55641331         NA      NA     NA    NA    NA
#> sigma           1.14005399         NA      NA     NA    NA    NA
  mkinerrmin(f_soil)
#>             err.min n.optim df
#> All data 0.09649963       9 20
#> parent   0.04721283       2  6
#> M1       0.26551209       2  5
#> M2       0.20327575       2  5
#> M3       0.05196549       3  4