Summary method for class

+ +

Lists model equations, initial parameter values, optimised parameters +for fixed effects (population), random effects (deviations from the +population mean) and residual error model, as well as the resulting +endpoints such as formation fractions and DT50 values. Optionally +(default is FALSE), the data are listed in full.

+ +

Usage

# S3 method for class 'nlme.mmkin'
+summary(
+  object,
+  data = FALSE,
+  verbose = FALSE,
+  distimes = TRUE,
+  alpha = 0.05,
+  ...
+)
+
+# S3 method for class 'summary.nlme.mmkin'
+print(x, digits = max(3, getOption("digits") - 3), verbose = x$verbose, ...)

+ +

Arguments

+ + +

object: an object of class nlme.mmkin
data: logical, indicating whether the full data should be included in +the summary.
verbose: Should the summary be verbose?
distimes: logical, indicating whether DT50 and DT90 values should be +included.
alpha: error level for confidence interval estimation from the t +distribution
...: optional arguments passed to methods like print.
x: an object of class summary.nlme.mmkin
digits: Number of digits to use for printing

Value

The summary function returns a list based on the nlme object +obtained in the fit, with at least the following additional components

nlmeversion, mkinversion, Rversion: The nlme, mkin and R versions used
date.fit, date.summary: The dates where the fit and the summary were +produced
diffs: The differential equations used in the degradation model
use_of_ff: Was maximum or minimum use made of formation fractions
data: The data
confint_trans: Transformed parameters as used in the optimisation, with confidence intervals
confint_back: Backtransformed parameters, with confidence intervals if available
ff: The estimated formation fractions derived from the fitted +model.
distimes: The DT50 and DT90 values for each observed variable.
SFORB: If applicable, eigenvalues of SFORB components of the model.

The print method is called for its side effect, i.e. printing the summary.

Author

Johannes Ranke for the mkin specific parts +José Pinheiro and Douglas Bates for the components inherited from nlme

+ +

Examples


+# Generate five datasets following SFO kinetics
+sampling_times = c(0, 1, 3, 7, 14, 28, 60, 90, 120)
+dt50_sfo_in_pop <- 50
+k_in_pop <- log(2) / dt50_sfo_in_pop
+set.seed(1234)
+k_in <- rlnorm(5, log(k_in_pop), 0.5)
+SFO <- mkinmod(parent = mkinsub("SFO"))
+
+pred_sfo <- function(k) {
+  mkinpredict(SFO,
+    c(k_parent = k),
+    c(parent = 100),
+    sampling_times)
+}
+
+ds_sfo_mean <- lapply(k_in, pred_sfo)
+names(ds_sfo_mean) <- paste("ds", 1:5)
+
+set.seed(12345)
+ds_sfo_syn <- lapply(ds_sfo_mean, function(ds) {
+  add_err(ds,
+    sdfunc = function(value) sqrt(1^2 + value^2 * 0.07^2),
+    n = 1)[[1]]
+})
+
+# \dontrun{
+# Evaluate using mmkin and nlme
+library(nlme)
+f_mmkin <- mmkin("SFO", ds_sfo_syn, quiet = TRUE, error_model = "tc", cores = 1)
+#> Warning: Optimisation did not converge:
+#> iteration limit reached without convergence (10)
+f_nlme <- nlme(f_mmkin)
+summary(f_nlme, data = TRUE)
+#> nlme version used for fitting:      3.1.166 
+#> mkin version used for pre-fitting:  1.2.10 
+#> R version used for fitting:         4.4.2 
+#> Date of fit:     Fri Feb 14 07:34:18 2025 
+#> Date of summary: Fri Feb 14 07:34:18 2025 
+#> 
+#> Equations:
+#> d_parent/dt = - k_parent * parent
+#> 
+#> Data:
+#> 90 observations of 1 variable(s) grouped in 5 datasets
+#> 
+#> Model predictions using solution type analytical 
+#> 
+#> Fitted in 0.187 s using 4 iterations
+#> 
+#> Variance model: Two-component variance function 
+#> 
+#> Mean of starting values for individual parameters:
+#>     parent_0 log_k_parent 
+#>      101.569       -4.454 
+#> 
+#> Fixed degradation parameter values:
+#> None
+#> 
+#> Results:
+#> 
+#>     AIC   BIC logLik
+#>   584.5 599.5 -286.2
+#> 
+#> Optimised, transformed parameters with symmetric confidence intervals:
+#>               lower    est.   upper
+#> parent_0     99.371 101.592 103.814
+#> log_k_parent -4.973  -4.449  -3.926
+#> 
+#> Correlation: 
+#>              parnt_0
+#> log_k_parent 0.0507 
+#> 
+#> Random effects:
+#>  Formula: list(parent_0 ~ 1, log_k_parent ~ 1)
+#>  Level: ds
+#>  Structure: Diagonal
+#>          parent_0 log_k_parent Residual
+#> StdDev: 6.921e-05       0.5863        1
+#> 
+#> Variance function:
+#>  Structure: Constant plus proportion of variance covariate
+#>  Formula: ~fitted(.) 
+#>  Parameter estimates:
+#>        const         prop 
+#> 0.0001208313 0.0789967985 
+#> 
+#> Backtransformed parameters with asymmetric confidence intervals:
+#>              lower      est.     upper
+#> parent_0 99.370882 101.59243 103.81398
+#> k_parent  0.006923   0.01168   0.01972
+#> 
+#> Estimated disappearance times:
+#>         DT50  DT90
+#> parent 59.32 197.1
+#> 
+#> Data:
+#>    ds   name time observed predicted  residual    std standardized
+#>  ds 1 parent    0    104.1   101.592   2.50757 8.0255     0.312451
+#>  ds 1 parent    0    105.0   101.592   3.40757 8.0255     0.424594
+#>  ds 1 parent    1     98.5   100.796  -2.29571 7.9625    -0.288313
+#>  ds 1 parent    1     96.1   100.796  -4.69571 7.9625    -0.589725
+#>  ds 1 parent    3    101.9    99.221   2.67904 7.8381     0.341796
+#>  ds 1 parent    3     85.2    99.221 -14.02096 7.8381    -1.788812
+#>  ds 1 parent    7     99.1    96.145   2.95512 7.5951     0.389081
+#>  ds 1 parent    7     93.0    96.145  -3.14488 7.5951    -0.414065
+#>  ds 1 parent   14     88.1    90.989  -2.88944 7.1879    -0.401987
+#>  ds 1 parent   14     84.1    90.989  -6.88944 7.1879    -0.958480
+#>  ds 1 parent   28     80.2    81.493  -1.29305 6.4377    -0.200857
+#>  ds 1 parent   28     91.3    81.493   9.80695 6.4377     1.523364
+#>  ds 1 parent   60     65.1    63.344   1.75642 5.0039     0.351008
+#>  ds 1 parent   60     65.8    63.344   2.45642 5.0039     0.490898
+#>  ds 1 parent   90     47.8    50.018  -2.21764 3.9512    -0.561252
+#>  ds 1 parent   90     53.5    50.018   3.48236 3.9512     0.881335
+#>  ds 1 parent  120     37.6    39.495  -1.89515 3.1200    -0.607423
+#>  ds 1 parent  120     39.3    39.495  -0.19515 3.1200    -0.062549
+#>  ds 2 parent    0    107.9   101.592   6.30757 8.0255     0.785943
+#>  ds 2 parent    0    102.1   101.592   0.50757 8.0255     0.063245
+#>  ds 2 parent    1    103.8   100.058   3.74159 7.9043     0.473361
+#>  ds 2 parent    1    108.6   100.058   8.54159 7.9043     1.080626
+#>  ds 2 parent    3     91.0    97.060  -6.05952 7.6674    -0.790297
+#>  ds 2 parent    3     84.9    97.060 -12.15952 7.6674    -1.585874
+#>  ds 2 parent    7     79.3    91.329 -12.02867 7.2147    -1.667251
+#>  ds 2 parent    7    100.9    91.329   9.57133 7.2147     1.326647
+#>  ds 2 parent   14     77.3    82.102  -4.80185 6.4858    -0.740366
+#>  ds 2 parent   14     83.5    82.102   1.39815 6.4858     0.215571
+#>  ds 2 parent   28     66.8    66.351   0.44945 5.2415     0.085748
+#>  ds 2 parent   28     63.3    66.351  -3.05055 5.2415    -0.582002
+#>  ds 2 parent   60     40.8    40.775   0.02474 3.2211     0.007679
+#>  ds 2 parent   60     44.8    40.775   4.02474 3.2211     1.249485
+#>  ds 2 parent   90     27.8    25.832   1.96762 2.0407     0.964198
+#>  ds 2 parent   90     27.0    25.832   1.16762 2.0407     0.572171
+#>  ds 2 parent  120     15.2    16.366  -1.16561 1.2928    -0.901595
+#>  ds 2 parent  120     15.5    16.366  -0.86561 1.2928    -0.669547
+#>  ds 3 parent    0     97.7   101.592  -3.89243 8.0255    -0.485009
+#>  ds 3 parent    0     88.2   101.592 -13.39243 8.0255    -1.668740
+#>  ds 3 parent    1    109.9    99.218  10.68196 7.8379     1.362858
+#>  ds 3 parent    1     97.8    99.218  -1.41804 7.8379    -0.180921
+#>  ds 3 parent    3    100.5    94.634   5.86555 7.4758     0.784603
+#>  ds 3 parent    3     77.4    94.634 -17.23445 7.4758    -2.305360
+#>  ds 3 parent    7     78.3    86.093  -7.79273 6.8011    -1.145813
+#>  ds 3 parent    7     90.3    86.093   4.20727 6.8011     0.618620
+#>  ds 3 parent   14     76.0    72.958   3.04222 5.7634     0.527848
+#>  ds 3 parent   14     79.1    72.958   6.14222 5.7634     1.065722
+#>  ds 3 parent   28     46.0    52.394  -6.39404 4.1390    -1.544842
+#>  ds 3 parent   28     53.4    52.394   1.00596 4.1390     0.243046
+#>  ds 3 parent   60     25.1    24.582   0.51786 1.9419     0.266676
+#>  ds 3 parent   60     21.4    24.582  -3.18214 1.9419    -1.638664
+#>  ds 3 parent   90     11.0    12.092  -1.09202 0.9552    -1.143199
+#>  ds 3 parent   90     14.2    12.092   2.10798 0.9552     2.206777
+#>  ds 3 parent  120      5.8     5.948  -0.14810 0.4699    -0.315178
+#>  ds 3 parent  120      6.1     5.948   0.15190 0.4699     0.323282
+#>  ds 4 parent    0     95.3   101.592  -6.29243 8.0255    -0.784057
+#>  ds 4 parent    0    102.0   101.592   0.40757 8.0255     0.050784
+#>  ds 4 parent    1    104.4   101.125   3.27549 7.9885     0.410025
+#>  ds 4 parent    1    105.4   101.125   4.27549 7.9885     0.535205
+#>  ds 4 parent    3    113.7   100.195  13.50487 7.9151     1.706218
+#>  ds 4 parent    3     82.3   100.195 -17.89513 7.9151    -2.260886
+#>  ds 4 parent    7     98.1    98.362  -0.26190 7.7703    -0.033706
+#>  ds 4 parent    7     87.8    98.362 -10.56190 7.7703    -1.359270
+#>  ds 4 parent   14     97.9    95.234   2.66590 7.5232     0.354357
+#>  ds 4 parent   14    104.8    95.234   9.56590 7.5232     1.271521
+#>  ds 4 parent   28     85.0    89.274  -4.27372 7.0523    -0.606001
+#>  ds 4 parent   28     77.2    89.274 -12.07372 7.0523    -1.712017
+#>  ds 4 parent   60     82.2    77.013   5.18661 6.0838     0.852526
+#>  ds 4 parent   60     86.1    77.013   9.08661 6.0838     1.493571
+#>  ds 4 parent   90     70.5    67.053   3.44692 5.2970     0.650733
+#>  ds 4 parent   90     61.7    67.053  -5.35308 5.2970    -1.010591
+#>  ds 4 parent  120     60.0    58.381   1.61905 4.6119     0.351058
+#>  ds 4 parent  120     56.4    58.381  -1.98095 4.6119    -0.429530
+#>  ds 5 parent    0     92.6   101.592  -8.99243 8.0255    -1.120485
+#>  ds 5 parent    0    116.5   101.592  14.90757 8.0255     1.857531
+#>  ds 5 parent    1    108.0    99.914   8.08560 7.8929     1.024413
+#>  ds 5 parent    1    104.9    99.914   4.98560 7.8929     0.631655
+#>  ds 5 parent    3    100.5    96.641   3.85898 7.6343     0.505477
+#>  ds 5 parent    3     89.5    96.641  -7.14102 7.6343    -0.935383
+#>  ds 5 parent    7     91.7    90.412   1.28752 7.1423     0.180267
+#>  ds 5 parent    7     95.1    90.412   4.68752 7.1423     0.656304
+#>  ds 5 parent   14     82.2    80.463   1.73715 6.3563     0.273295
+#>  ds 5 parent   14     84.5    80.463   4.03715 6.3563     0.635141
+#>  ds 5 parent   28     60.5    63.728  -3.22788 5.0343    -0.641178
+#>  ds 5 parent   28     72.8    63.728   9.07212 5.0343     1.802062
+#>  ds 5 parent   60     38.3    37.399   0.90061 2.9544     0.304835
+#>  ds 5 parent   60     40.7    37.399   3.30061 2.9544     1.117174
+#>  ds 5 parent   90     22.5    22.692  -0.19165 1.7926    -0.106913
+#>  ds 5 parent   90     20.8    22.692  -1.89165 1.7926    -1.055273
+#>  ds 5 parent  120     13.4    13.768  -0.36790 1.0876    -0.338259
+#>  ds 5 parent  120     13.8    13.768   0.03210 1.0876     0.029517
+# }
+
+

Summary method for class "nlme.mmkin"

Usage

Arguments

Value

Author

Examples