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
#>                         Estimate se_notrans      t value       Pr(>t)
#> parent_w_0          9.598567e+01 2.12351789 4.520126e+01 9.476190e-18
#> k_parent_w_sink     3.603743e-01 0.03149282 1.144306e+01 4.126593e-09
#> k_parent_w_parent_s 6.031371e-02 0.01603582 3.761186e+00 9.436275e-04
#> k_parent_s_sink     5.108964e-11 0.09482736 5.387647e-10 5.000000e-01
#> k_parent_s_parent_w 7.419672e-02 0.10737376 6.910135e-01 2.500560e-01
#> sigma               2.982879e+00 0.50545649 5.901356e+00 1.454535e-05
#>                           Lower       Upper
#> parent_w_0          91.48420503 100.4871438
#> k_parent_w_sink      0.30668904   0.4234571
#> k_parent_w_parent_s  0.03423904   0.1062455
#> k_parent_s_sink      0.00000000         Inf
#> k_parent_s_parent_w  0.02289956   0.2404043
#> sigma                2.00184022   3.9639169
  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
#>                   Estimate  se_notrans    t value       Pr(>t)        Lower
#> parent_0       76.55425584 0.859186619 89.1008474 1.113866e-26 74.755959756
#> k_parent        0.12081956 0.004601922 26.2541544 1.077373e-16  0.111561582
#> k_M1            0.84258649 0.806231419  1.0450926 1.545475e-01  0.113839803
#> k_M2            0.04210878 0.017083049  2.4649453 1.170195e-02  0.018013807
#> k_M3            0.01122919 0.007245890  1.5497322 6.885127e-02  0.002909463
#> f_parent_to_M1  0.32240199 0.240803555  1.3388589 9.820820e-02           NA
#> f_parent_to_M2  0.16099854 0.033691991  4.7785403 6.531224e-05           NA
#> f_M1_to_M3      0.27921501 0.269443514  1.0362655 1.565440e-01  0.022992937
#> f_M2_to_M3      0.55641331 0.595125445  0.9349513 1.807725e-01  0.008003317
#> sigma           1.14005399 0.149696423  7.6157731 1.727024e-07  0.826735778
#>                      Upper
#> parent_0       78.35255192
#> k_parent        0.13084582
#> k_M1            6.23641265
#> k_M2            0.09843279
#> k_M3            0.04333950
#> f_parent_to_M1          NA
#> f_parent_to_M2          NA
#> f_M1_to_M3      0.86443083
#> f_M2_to_M3      0.99489847
#> sigma           1.45337221
  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