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)
  plot_sep(f_river)

  summary(f_river)$bpar
#>                         Estimate se_notrans      t value       Pr(>t) Lower
#> parent_w_0          9.598567e+01 2.33959800 4.102657e+01 9.568967e-19    NA
#> k_parent_w_sink     3.603743e-01 0.03497750 1.030303e+01 4.989002e-09    NA
#> k_parent_w_parent_s 6.031371e-02 0.01746024 3.454346e+00 1.514723e-03    NA
#> k_parent_s_sink     5.108539e-11 0.10382001 4.920572e-10 5.000000e-01    NA
#> k_parent_s_parent_w 7.419672e-02 0.11338240 6.543936e-01 2.608069e-01    NA
#>                     Upper
#> parent_w_0             NA
#> k_parent_w_sink        NA
#> k_parent_w_parent_s    NA
#> k_parent_s_sink        NA
#> k_parent_s_parent_w    NA
  mkinerrmin(f_river)
#>             err.min n.optim df
#> All data 0.09246946       5  6
#> parent_w 0.06377096       3  3
#> parent_s 0.20882324       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]]$data, quiet = TRUE)
  plot_sep(f_soil, lpos = c("topright", "topright", "topright", "bottomright"))
  summary(f_soil)$bpar
#>                   Estimate  se_notrans    t value       Pr(>t)        Lower
#> parent_0       76.55425584 0.943443794 81.1434198 4.422336e-30 74.602593773
#> k_parent        0.12081956 0.004815515 25.0896457 1.639665e-18  0.111257517
#> k_M1            0.84258651 0.930121548  0.9058886 1.871938e-01  0.085876516
#> k_M2            0.04210878 0.013729902  3.0669396 2.729137e-03  0.021450630
#> k_M3            0.01122919 0.008044865  1.3958206 8.804912e-02  0.002550984
#> f_parent_to_M1  0.32240199 0.278620579  1.1571363 1.295467e-01           NA
#> f_parent_to_M2  0.16099854 0.030548888  5.2701931 1.196190e-05           NA
#> f_M1_to_M3      0.27921500 0.314732842  0.8871492 1.920908e-01  0.015016983
#> f_M2_to_M3      0.55641333 0.650246995  0.8556954 2.004966e-01  0.005360555
#>                      Upper
#> parent_0       78.50591790
#> k_parent        0.13120341
#> k_M1            8.26712661
#> k_M2            0.08266188
#> k_M3            0.04942981
#> f_parent_to_M1          NA
#> f_parent_to_M2          NA
#> f_M1_to_M3      0.90777163
#> f_M2_to_M3      0.99658633
  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