From b7901aac76df753ec1213cb02bebea055965ee87 Mon Sep 17 00:00:00 2001 From: Ranke Johannes Date: Mon, 30 Oct 2023 17:09:21 +0100 Subject: Update static docs --- docs/articles/prebuilt/2022_cyan_pathway.html | 399 ++++++----------- .../figure-html/unnamed-chunk-13-1.png | Bin 363589 -> 363434 bytes .../figure-html/unnamed-chunk-14-1.png | Bin 364310 -> 363895 bytes .../figure-html/unnamed-chunk-15-1.png | Bin 365199 -> 365048 bytes .../figure-html/unnamed-chunk-20-1.png | Bin 378245 -> 378042 bytes .../figure-html/unnamed-chunk-21-1.png | Bin 371558 -> 371436 bytes .../figure-html/unnamed-chunk-22-1.png | Bin 373392 -> 373322 bytes .../figure-html/unnamed-chunk-7-1.png | Bin 373137 -> 373930 bytes .../figure-html/unnamed-chunk-8-1.png | Bin 373392 -> 373322 bytes docs/articles/prebuilt/2022_dmta_parent.html | 475 ++++++++------------- .../figure-html/convergence-saem-dfop-const-1.png | Bin 130847 -> 128165 bytes .../figure-html/convergence-saem-dfop-tc-1.png | Bin 116026 -> 109149 bytes .../convergence-saem-dfop-tc-no-ranef-k2-1.png | Bin 128564 -> 117456 bytes .../figure-html/convergence-saem-fomc-const-1.png | Bin 101690 -> 100175 bytes .../figure-html/convergence-saem-fomc-tc-1.png | Bin 97397 -> 92215 bytes .../figure-html/convergence-saem-hs-const-1.png | Bin 132456 -> 129829 bytes .../figure-html/convergence-saem-hs-tc-1.png | Bin 102390 -> 98778 bytes .../figure-html/convergence-saem-sfo-const-1.png | Bin 76259 -> 75641 bytes .../figure-html/convergence-saem-sfo-tc-1.png | Bin 64271 -> 62897 bytes .../figure-html/multistart-full-par-1.png | Bin 72048 -> 74368 bytes .../figure-html/multistart-reduced-par-1.png | Bin 66652 -> 70345 bytes .../multistart-reduced-par-llquant-1.png | Bin 59486 -> 60617 bytes .../plot-saem-dfop-tc-no-ranef-k2-1.png | Bin 158323 -> 159128 bytes docs/articles/prebuilt/2022_dmta_pathway.html | 65 +-- .../saem-sforb-path-1-tc-reduced-convergence-1.png | Bin 160917 -> 155608 bytes .../figure-html/unnamed-chunk-2-1.png | Bin 114625 -> 114303 bytes .../figure-html/unnamed-chunk-3-1.png | Bin 403548 -> 400937 bytes .../figure-html/unnamed-chunk-4-1.png | Bin 401796 -> 399954 bytes .../figure-html/unnamed-chunk-6-1.png | Bin 394501 -> 392564 bytes .../figure-html/unnamed-chunk-7-1.png | Bin 399532 -> 398327 bytes .../figure-html/unnamed-chunk-8-1.png | Bin 403548 -> 400937 bytes 31 files changed, 342 insertions(+), 597 deletions(-) (limited to 'docs/articles/prebuilt') diff --git a/docs/articles/prebuilt/2022_cyan_pathway.html b/docs/articles/prebuilt/2022_cyan_pathway.html index c22c6735..c22b07e4 100644 --- a/docs/articles/prebuilt/2022_cyan_pathway.html +++ b/docs/articles/prebuilt/2022_cyan_pathway.html @@ -33,7 +33,7 @@ mkin - 1.2.4 + 1.2.6 @@ -73,6 +73,9 @@
  • Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P
  • +
  • + Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione +
  • Testing hierarchical pathway kinetics with residue data on cyantraniliprole
  • @@ -135,7 +138,7 @@ residue data on cyantraniliprole Ranke

    Last change on 20 April 2023, -last compiled on 19 Mai 2023

    +last compiled on 30 October 2023 Source: vignettes/prebuilt/2022_cyan_pathway.rmd @@ -155,7 +158,7 @@ be fitted with the mkin package.

    173340 (Application of nonlinear hierarchical models to the kinetic evaluation of chemical degradation data) of the German Environment Agency carried out in 2022 and 2023.

    -

    The mkin package is used in version 1.2.4 which is currently under +

    The mkin package is used in version 1.2.6 which is currently under development. The newly introduced functionality that is used here is a simplification of excluding random effects for a set of fits based on a related set of fits with a reduced model, and the documentation of the @@ -2205,10 +2208,10 @@ Hierarchical SFO path 1 fit with constant variance

    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:27:54 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:03:13 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan/dt = - k_cyan * cyan
    @@ -2221,7 +2224,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 422.743 s
    +Fitted in 1273.632 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -2333,10 +2336,10 @@ Hierarchical SFO path 1 fit with two-component error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:27:49 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 09:58:51 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan/dt = - k_cyan * cyan
    @@ -2349,7 +2352,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 417.436 s
    +Fitted in 1011.299 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -2463,10 +2466,10 @@ Hierarchical FOMC path 1 fit with constant variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:28:29 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:04:48 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan
    @@ -2481,7 +2484,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 457.122 s
    +Fitted in 1368.338 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -2608,10 +2611,10 @@ Hierarchical FOMC path 1 fit with two-component error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:28:21 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:00:40 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan
    @@ -2626,7 +2629,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 449.531 s
    +Fitted in 1120.168 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -2746,10 +2749,10 @@ Hierarchical DFOP path 1 fit with constant variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:29:15 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:02:52 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -2768,7 +2771,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 503.737 s
    +Fitted in 1252.502 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -2892,10 +2895,10 @@ Hierarchical DFOP path 1 fit with two-component error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:31:24 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:12:10 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -2914,7 +2917,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 632.55 s
    +Fitted in 1809.832 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -3038,10 +3041,10 @@ Hierarchical SFORB path 1 fit with constant variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:29:23 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:02:30 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound *
    @@ -3059,7 +3062,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 511.715 s
    +Fitted in 1230.946 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -3203,10 +3206,10 @@ Hierarchical SFORB path 1 fit with two-component error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:31:23 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:09:13 2023 
    +Date of summary: Mon Oct 30 11:18:26 2023 
     
     Equations:
     d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound *
    @@ -3224,7 +3227,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 630.627 s
    +Fitted in 1633.433 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -3368,143 +3371,15 @@ Hierarchical HS path 1 fit with constant variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:28:57 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:02:52 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
    -d_cyan/dt = - ifelse(time <= tb, k1, k2) * cyan
    -d_JCZ38/dt = + f_cyan_to_JCZ38 * ifelse(time <= tb, k1, k2) * cyan -
    -           k_JCZ38 * JCZ38
    -d_J9Z38/dt = + f_cyan_to_J9Z38 * ifelse(time <= tb, k1, k2) * cyan -
    -           k_J9Z38 * J9Z38
    -d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76
    -
    -Data:
    -433 observations of 4 variable(s) grouped in 5 datasets
    -
    -Model predictions using solution type deSolve 
    -
    -Fitted in 485.304 s
    -Using 300, 100 iterations and 10 chains
    -
    -Variance model: Constant variance 
    -
    -Starting values for degradation parameters:
    -        cyan_0    log_k_JCZ38    log_k_J9Z38    log_k_JSE76   f_cyan_ilr_1 
    -      102.8845        -3.4495        -4.9355        -5.6040         0.6468 
    -  f_cyan_ilr_2 f_JCZ38_qlogis         log_k1         log_k2         log_tb 
    -        1.2396         9.7220        -2.9079        -4.1810         1.7813 
    -
    -Fixed degradation parameter values:
    -None
    -
    -Starting values for random effects (square root of initial entries in omega):
    -               cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1
    -cyan_0          5.406        0.00        0.00       0.000       0.0000
    -log_k_JCZ38     0.000        2.33        0.00       0.000       0.0000
    -log_k_J9Z38     0.000        0.00        1.59       0.000       0.0000
    -log_k_JSE76     0.000        0.00        0.00       1.013       0.0000
    -f_cyan_ilr_1    0.000        0.00        0.00       0.000       0.6367
    -f_cyan_ilr_2    0.000        0.00        0.00       0.000       0.0000
    -f_JCZ38_qlogis  0.000        0.00        0.00       0.000       0.0000
    -log_k1          0.000        0.00        0.00       0.000       0.0000
    -log_k2          0.000        0.00        0.00       0.000       0.0000
    -log_tb          0.000        0.00        0.00       0.000       0.0000
    -               f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 log_tb
    -cyan_0                0.000           0.00 0.0000 0.0000 0.0000
    -log_k_JCZ38           0.000           0.00 0.0000 0.0000 0.0000
    -log_k_J9Z38           0.000           0.00 0.0000 0.0000 0.0000
    -log_k_JSE76           0.000           0.00 0.0000 0.0000 0.0000
    -f_cyan_ilr_1          0.000           0.00 0.0000 0.0000 0.0000
    -f_cyan_ilr_2          2.038           0.00 0.0000 0.0000 0.0000
    -f_JCZ38_qlogis        0.000          10.33 0.0000 0.0000 0.0000
    -log_k1                0.000           0.00 0.7006 0.0000 0.0000
    -log_k2                0.000           0.00 0.0000 0.8928 0.0000
    -log_tb                0.000           0.00 0.0000 0.0000 0.6773
    -
    -Starting values for error model parameters:
    -a.1 
    -  1 
    -
    -Results:
    -
    -Likelihood computed by importance sampling
    -   AIC  BIC logLik
    -  2427 2419  -1194
    -
    -Optimised parameters:
    -                      est.      lower      upper
    -cyan_0            101.9660  1.005e+02  1.035e+02
    -log_k_JCZ38        -3.4698 -4.716e+00 -2.224e+00
    -log_k_J9Z38        -5.0947 -5.740e+00 -4.450e+00
    -log_k_JSE76        -5.5977 -6.321e+00 -4.875e+00
    -f_cyan_ilr_1        0.6595  3.734e-01  9.456e-01
    -f_cyan_ilr_2        0.5905  1.664e-01  1.015e+00
    -f_JCZ38_qlogis     25.8627 -4.224e+05  4.225e+05
    -log_k1             -3.0884 -3.453e+00 -2.723e+00
    -log_k2             -4.3877 -4.778e+00 -3.998e+00
    -log_tb              2.3057  1.715e+00  2.896e+00
    -a.1                 3.3228         NA         NA
    -SD.log_k_JCZ38      1.4071         NA         NA
    -SD.log_k_J9Z38      0.5774         NA         NA
    -SD.log_k_JSE76      0.6214         NA         NA
    -SD.f_cyan_ilr_1     0.3058         NA         NA
    -SD.f_cyan_ilr_2     0.3470         NA         NA
    -SD.f_JCZ38_qlogis   0.0644         NA         NA
    -SD.log_k1           0.3994         NA         NA
    -SD.log_k2           0.4373         NA         NA
    -SD.log_tb           0.6419         NA         NA
    -
    -Correlation is not available
    -
    -Random effects:
    -                    est. lower upper
    -SD.log_k_JCZ38    1.4071    NA    NA
    -SD.log_k_J9Z38    0.5774    NA    NA
    -SD.log_k_JSE76    0.6214    NA    NA
    -SD.f_cyan_ilr_1   0.3058    NA    NA
    -SD.f_cyan_ilr_2   0.3470    NA    NA
    -SD.f_JCZ38_qlogis 0.0644    NA    NA
    -SD.log_k1         0.3994    NA    NA
    -SD.log_k2         0.4373    NA    NA
    -SD.log_tb         0.6419    NA    NA
    -
    -Variance model:
    -     est. lower upper
    -a.1 3.323    NA    NA
    -
    -Backtransformed parameters:
    -                      est.     lower     upper
    -cyan_0           1.020e+02 1.005e+02 1.035e+02
    -k_JCZ38          3.112e-02 8.951e-03 1.082e-01
    -k_J9Z38          6.129e-03 3.216e-03 1.168e-02
    -k_JSE76          3.706e-03 1.798e-03 7.639e-03
    -f_cyan_to_JCZ38  5.890e-01        NA        NA
    -f_cyan_to_J9Z38  2.318e-01        NA        NA
    -f_JCZ38_to_JSE76 1.000e+00 0.000e+00 1.000e+00
    -k1               4.558e-02 3.164e-02 6.565e-02
    -k2               1.243e-02 8.417e-03 1.835e-02
    -tb               1.003e+01 5.557e+00 1.811e+01
    -
    -Resulting formation fractions:
    -                   ff
    -cyan_JCZ38  5.890e-01
    -cyan_J9Z38  2.318e-01
    -cyan_sink   1.793e-01
    -JCZ38_JSE76 1.000e+00
    -JCZ38_sink  5.861e-12
    -
    -Estimated disappearance times:
    -        DT50   DT90 DT50back DT50_k1 DT50_k2
    -cyan   29.02 158.51    47.72   15.21   55.77
    -JCZ38  22.27  73.98       NA      NA      NA
    -J9Z38 113.09 375.69       NA      NA      NA
    -JSE76 187.01 621.23       NA      NA      NA
    -
    -
    -

    +d_cyan/dt = - ifelse(time +

    +

    Pathway 2 @@ -3514,10 +3389,10 @@ Hierarchical FOMC path 2 fit with two-component error
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:39:30 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:32:26 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan
    @@ -3532,7 +3407,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 474.942 s
    +Fitted in 1185.728 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -3680,10 +3555,10 @@ Hierarchical DFOP path 2 fit with constant variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:40:29 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:34:49 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -3703,7 +3578,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 533.901 s
    +Fitted in 1329.843 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -3871,10 +3746,10 @@ Hierarchical DFOP path 2 fit with two-component error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:43:04 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:41:05 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -3894,7 +3769,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 688.913 s
    +Fitted in 1705.043 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -4062,10 +3937,10 @@ Hierarchical SFORB path 2 fit with constant variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:40:32 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:35:39 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound *
    @@ -4083,7 +3958,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 536.94 s
    +Fitted in 1379.466 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -4258,10 +4133,10 @@ Hierarchical SFORB path 2 fit with two-component error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:42:47 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 10:41:39 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound *
    @@ -4279,7 +4154,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 671.849 s
    +Fitted in 1739.402 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -4459,10 +4334,10 @@ error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:55:35 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:12:56 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan
    @@ -4477,7 +4352,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 748.54 s
    +Fitted in 1872.856 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -4602,10 +4477,10 @@ variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:57:10 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:17:06 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -4625,7 +4500,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 843.793 s
    +Fitted in 2122.961 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -4702,12 +4577,12 @@ f_JSE76_qlogis     1.9658      NA     NA
     log_k1            -1.9503      NA     NA
     log_k2            -4.4745      NA     NA
     g_qlogis          -0.4967      NA     NA
    -a.1                2.7461 2.59274 2.8994
    +a.1                2.7461 2.59886 2.8932
     SD.log_k_JCZ38     1.3178 0.47602 2.1596
     SD.log_k_J9Z38     0.7022 0.15061 1.2538
    -SD.log_k_JSE76     0.6566 0.15613 1.1570
    +SD.log_k_JSE76     0.6566 0.15614 1.1570
     SD.f_cyan_ilr_1    0.3409 0.11666 0.5652
    -SD.f_cyan_ilr_2    0.4385 0.09482 0.7821
    +SD.f_cyan_ilr_2    0.4385 0.09483 0.7821
     SD.log_k1          0.7381 0.25599 1.2202
     SD.log_k2          0.5133 0.18152 0.8450
     SD.g_qlogis        0.9866 0.35681 1.6164
    @@ -4718,16 +4593,16 @@ Random effects:
                       est.   lower  upper
     SD.log_k_JCZ38  1.3178 0.47602 2.1596
     SD.log_k_J9Z38  0.7022 0.15061 1.2538
    -SD.log_k_JSE76  0.6566 0.15613 1.1570
    +SD.log_k_JSE76  0.6566 0.15614 1.1570
     SD.f_cyan_ilr_1 0.3409 0.11666 0.5652
    -SD.f_cyan_ilr_2 0.4385 0.09482 0.7821
    +SD.f_cyan_ilr_2 0.4385 0.09483 0.7821
     SD.log_k1       0.7381 0.25599 1.2202
     SD.log_k2       0.5133 0.18152 0.8450
     SD.g_qlogis     0.9866 0.35681 1.6164
     
     Variance model:
          est. lower upper
    -a.1 2.746 2.593 2.899
    +a.1 2.746 2.599 2.893
     
     Backtransformed parameters:
                           est. lower upper
    @@ -4768,10 +4643,10 @@ error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:57:32 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:17:59 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -4791,7 +4666,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 865.636 s
    +Fitted in 2175.807 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -4934,10 +4809,10 @@ variance
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:57:01 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:17:04 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound *
    @@ -4955,7 +4830,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 834.906 s
    +Fitted in 2121.218 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Constant variance 
    @@ -5105,10 +4980,10 @@ error
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.4 
    -R version used for fitting:         4.3.0 
    -Date of fit:     Fri May 19 09:57:17 2023 
    -Date of summary: Fri May 19 09:57:33 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:18:24 2023 
    +Date of summary: Mon Oct 30 11:18:27 2023 
     
     Equations:
     d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound *
    @@ -5126,7 +5001,7 @@ Data:
     
     Model predictions using solution type deSolve 
     
    -Fitted in 850.751 s
    +Fitted in 2200.603 s
     Using 300, 100 iterations and 10 chains
     
     Variance model: Two-component variance function 
    @@ -5275,23 +5150,23 @@ JSE76  25.44  84.51       NA           NA           NA
     

    Session info

    -
    R version 4.3.0 Patched (2023-05-18 r84448)
    +
    R version 4.3.1 (2023-06-16)
     Platform: x86_64-pc-linux-gnu (64-bit)
    -Running under: Debian GNU/Linux 12 (bookworm)
    +Running under: Ubuntu 22.04.3 LTS
     
     Matrix products: default
    -BLAS:   /home/jranke/svn/R/r-patched/build/lib/libRblas.so 
    -LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/liblapack.so.3;  LAPACK version 3.11.0
    +BLAS:   /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 
    +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0
     
     locale:
    - [1] LC_CTYPE=de_DE.UTF-8       LC_NUMERIC=C              
    - [3] LC_TIME=de_DE.UTF-8        LC_COLLATE=de_DE.UTF-8    
    - [5] LC_MONETARY=de_DE.UTF-8    LC_MESSAGES=de_DE.UTF-8   
    - [7] LC_PAPER=de_DE.UTF-8       LC_NAME=C                 
    + [1] LC_CTYPE=en_US.UTF-8       LC_NUMERIC=C              
    + [3] LC_TIME=en_US.UTF-8        LC_COLLATE=en_US.UTF-8    
    + [5] LC_MONETARY=en_US.UTF-8    LC_MESSAGES=en_US.UTF-8   
    + [7] LC_PAPER=en_US.UTF-8       LC_NAME=C                 
      [9] LC_ADDRESS=C               LC_TELEPHONE=C            
    -[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C       
    +[11] LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=C       
     
    -time zone: Europe/Berlin
    +time zone: Europe/Zurich
     tzcode source: system (glibc)
     
     attached base packages:
    @@ -5299,32 +5174,32 @@ attached base packages:
     [8] base     
     
     other attached packages:
    -[1] saemix_3.2 npde_3.3   knitr_1.42 mkin_1.2.4
    +[1] saemix_3.2 npde_3.3   knitr_1.44 mkin_1.2.6
     
     loaded via a namespace (and not attached):
    - [1] sass_0.4.6        utf8_1.2.3        generics_0.1.3    stringi_1.7.12   
    - [5] lattice_0.21-8    digest_0.6.31     magrittr_2.0.3    evaluate_0.21    
    - [9] grid_4.3.0        fastmap_1.1.1     cellranger_1.1.0  rprojroot_2.0.3  
    -[13] jsonlite_1.8.4    processx_3.8.1    pkgbuild_1.4.0    deSolve_1.35     
    -[17] DBI_1.1.3         mclust_6.0.0      ps_1.7.5          gridExtra_2.3    
    -[21] purrr_1.0.1       fansi_1.0.4       scales_1.2.1      codetools_0.2-19 
    -[25] textshaping_0.3.6 jquerylib_0.1.4   cli_3.6.1         crayon_1.5.2     
    -[29] rlang_1.1.1       munsell_0.5.0     cachem_1.0.8      yaml_2.3.7       
    -[33] inline_0.3.19     tools_4.3.0       memoise_2.0.1     dplyr_1.1.2      
    -[37] colorspace_2.1-0  ggplot2_3.4.2     vctrs_0.6.2       R6_2.5.1         
    -[41] zoo_1.8-12        lifecycle_1.0.3   stringr_1.5.0     fs_1.6.2         
    + [1] sass_0.4.7        utf8_1.2.3        generics_0.1.3    stringi_1.7.12   
    + [5] lattice_0.21-9    digest_0.6.33     magrittr_2.0.3    evaluate_0.22    
    + [9] grid_4.3.1        fastmap_1.1.1     cellranger_1.1.0  rprojroot_2.0.3  
    +[13] jsonlite_1.8.7    processx_3.8.2    pkgbuild_1.4.2    deSolve_1.35     
    +[17] mclust_6.0.0      ps_1.7.5          gridExtra_2.3     purrr_1.0.1      
    +[21] fansi_1.0.4       scales_1.2.1      codetools_0.2-19  textshaping_0.3.6
    +[25] jquerylib_0.1.4   cli_3.6.1         crayon_1.5.2      rlang_1.1.1      
    +[29] munsell_0.5.0     cachem_1.0.8      yaml_2.3.7        inline_0.3.19    
    +[33] tools_4.3.1       memoise_2.0.1     dplyr_1.1.2       colorspace_2.1-0 
    +[37] ggplot2_3.4.2     vctrs_0.6.3       R6_2.5.1          zoo_1.8-12       
    +[41] lifecycle_1.0.3   stringr_1.5.0     fs_1.6.3          MASS_7.3-60      
     [45] ragg_1.2.5        callr_3.7.3       pkgconfig_2.0.3   desc_1.4.2       
    -[49] pkgdown_2.0.7     bslib_0.4.2       pillar_1.9.0      gtable_0.3.3     
    -[53] glue_1.6.2        systemfonts_1.0.4 highr_0.10        xfun_0.39        
    -[57] tibble_3.2.1      lmtest_0.9-40     tidyselect_1.2.0  htmltools_0.5.5  
    -[61] nlme_3.1-162      rmarkdown_2.21    compiler_4.3.0    prettyunits_1.1.1
    +[49] pkgdown_2.0.7     bslib_0.5.1       pillar_1.9.0      gtable_0.3.3     
    +[53] glue_1.6.2        systemfonts_1.0.4 xfun_0.40         tibble_3.2.1     
    +[57] lmtest_0.9-40     tidyselect_1.2.0  rstudioapi_0.15.0 htmltools_0.5.6.1
    +[61] nlme_3.1-163      rmarkdown_2.23    compiler_4.3.1    prettyunits_1.2.0
     [65] readxl_1.4.2     

    Hardware info

    -
    CPU model: AMD Ryzen 9 7950X 16-Core Processor
    -
    MemTotal:       64925476 kB
    +
    CPU model: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
    +
    MemTotal:       247605564 kB

    diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-13-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-13-1.png index b3d6066b..50f17cf4 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-13-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-13-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-14-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-14-1.png index 341d48b9..31e46086 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-14-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-14-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-15-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-15-1.png index 92df5b6c..daefad97 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-15-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-15-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-20-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-20-1.png index 1a17b3bc..063e8615 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-20-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-20-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-21-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-21-1.png index 15905501..d666672d 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-21-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-21-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-22-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-22-1.png index cc7d0126..55a517f0 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-22-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-22-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-7-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-7-1.png index 48bfc544..2693b983 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-7-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-7-1.png differ diff --git a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-8-1.png b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-8-1.png index cc7d0126..55a517f0 100644 Binary files a/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-8-1.png and b/docs/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-8-1.png differ diff --git a/docs/articles/prebuilt/2022_dmta_parent.html b/docs/articles/prebuilt/2022_dmta_parent.html index 2da41981..9fdf75f7 100644 --- a/docs/articles/prebuilt/2022_dmta_parent.html +++ b/docs/articles/prebuilt/2022_dmta_parent.html @@ -33,7 +33,7 @@ mkin - 1.2.4 + 1.2.6 @@ -73,6 +73,9 @@
  • Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P
  • +
  • + Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione +
  • Testing hierarchical pathway kinetics with residue data on cyantraniliprole
  • @@ -135,7 +138,7 @@ with residue data on dimethenamid and dimethenamid-P Ranke

    Last change on 5 January -2023, last compiled on 19 Mai 2023

    +2023, last compiled on 30 October 2023 Source: vignettes/prebuilt/2022_dmta_parent.rmd @@ -154,7 +157,7 @@ FOMC, DFOP and HS can be fitted with the mkin package.

    173340 (Application of nonlinear hierarchical models to the kinetic evaluation of chemical degradation data) of the German Environment Agency carried out in 2022 and 2023.

    -

    The mkin package is used in version 1.2.4. It contains the test data +

    The mkin package is used in version 1.2.6. It contains the test data and the functions used in the evaluations. The saemix package is used as a backend for fitting the NLHM, but is also loaded to make the convergence plot function available.

    @@ -1005,7 +1008,7 @@ updated assuming two-component error.

    DFOP OK OK -C +OK OK C OK @@ -1013,7 +1016,7 @@ updated assuming two-component error.

    HS OK -C +OK OK OK OK @@ -1111,9 +1114,9 @@ the best fits.

    FOMC tc 8 -720.4 -718.8 --352.2 +720.7 +719.1 +-352.4 DFOP const @@ -1132,9 +1135,9 @@ the best fits.

    DFOP tc 10 -665.5 -663.4 --322.8 +665.7 +663.6 +-322.9 HS tc @@ -1215,12 +1218,12 @@ achieved with the argument test = TRUE to the kable(format.args = list(digits = 4))
    --++-+ @@ -1238,8 +1241,8 @@ achieved with the argument test = TRUE to the - - + + @@ -1248,12 +1251,12 @@ achieved with the argument test = TRUE to the - - - - + + + + + -
    f_saem_dfop_tc_no_ranef_k2 9663.8661.9663.7661.8 -322.9 NA NA
    f_saem[[“DFOP”, “tc”]] 10665.5663.4-322.80.2809665.7663.6-322.901 10.5961
    @@ -1286,10 +1289,10 @@ Plot of the final NLHM DFOP fit
     summary(f_saem_dfop_tc_no_ranef_k2)
    saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:09 2023 
    -Date of summary: Thu Apr 20 14:07:10 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:19:13 2023 
    +Date of summary: Mon Oct 30 11:19:14 2023 
     
     Equations:
     d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -1301,21 +1304,21 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 4.175 s
    +Fitted in 8.975 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Two-component variance function 
     
     Starting values for degradation parameters:
    -   DMTA_0        k1        k2         g 
    -98.759266  0.087034  0.009933  0.930827 
    +  DMTA_0       k1       k2        g 
    +98.71186  0.08675  0.01374  0.93491 
     
     Fixed degradation parameter values:
     None
     
     Starting values for random effects (square root of initial entries in omega):
            DMTA_0 k1 k2 g
    -DMTA_0  98.76  0  0 0
    +DMTA_0  98.71  0  0 0
     k1       0.00  1  0 0
     k2       0.00  0  1 0
     g        0.00  0  0 1
    @@ -1328,40 +1331,40 @@ Results:
     
     Likelihood computed by importance sampling
         AIC   BIC logLik
    -  663.8 661.9 -322.9
    +  663.7 661.8 -322.9
     
     Optimised parameters:
                    est.     lower     upper
    -DMTA_0    98.228939 96.285869 100.17201
    -k1         0.064063  0.033477   0.09465
    -k2         0.008297  0.005824   0.01077
    -g          0.953821  0.914328   0.99331
    -a.1        1.068479  0.869538   1.26742
    -b.1        0.029424  0.022406   0.03644
    -SD.DMTA_0  2.030437  0.404824   3.65605
    -SD.k1      0.594692  0.256660   0.93272
    -SD.g       1.006754  0.361327   1.65218
    +DMTA_0    98.256267 96.286112 100.22642
    +k1         0.064037  0.033281   0.09479
    +k2         0.008469  0.006002   0.01094
    +g          0.954167  0.914460   0.99387
    +a.1        1.061795  0.863943   1.25965
    +b.1        0.029550  0.022529   0.03657
    +SD.DMTA_0  2.068581  0.427706   3.70946
    +SD.k1      0.598285  0.258235   0.93833
    +SD.g       1.016689  0.360057   1.67332
     
     Correlation: 
        DMTA_0  k1      k2     
    -k1  0.0218                
    -k2  0.0556  0.0355        
    -g  -0.0516 -0.0284 -0.2800
    +k1  0.0213                
    +k2  0.0541  0.0344        
    +g  -0.0521 -0.0286 -0.2744
     
     Random effects:
                 est.  lower  upper
    -SD.DMTA_0 2.0304 0.4048 3.6560
    -SD.k1     0.5947 0.2567 0.9327
    -SD.g      1.0068 0.3613 1.6522
    +SD.DMTA_0 2.0686 0.4277 3.7095
    +SD.k1     0.5983 0.2582 0.9383
    +SD.g      1.0167 0.3601 1.6733
     
     Variance model:
            est.   lower   upper
    -a.1 1.06848 0.86954 1.26742
    -b.1 0.02942 0.02241 0.03644
    +a.1 1.06180 0.86394 1.25965
    +b.1 0.02955 0.02253 0.03657
     
     Estimated disappearance times:
    -      DT50 DT90 DT50back DT50_k1 DT50_k2
    -DMTA 11.45 41.4    12.46   10.82   83.54
    + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.45 41.32 12.44 10.82 81.85

    Alternative check of parameter identifiability @@ -1462,10 +1465,10 @@ Hierarchical mkin fit of the SFO model with error model const
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:02 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:18:56 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
     d_DMTA/dt = - k_DMTA * DMTA
    @@ -1475,7 +1478,7 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 0.982 s
    +Fitted in 1.899 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Constant variance 
    @@ -1534,10 +1537,10 @@ Hierarchical mkin fit of the SFO model with error model tc
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:03 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:19:00 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
     d_DMTA/dt = - k_DMTA * DMTA
    @@ -1547,7 +1550,7 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 2.398 s
    +Fitted in 5.364 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Two-component variance function 
    @@ -1608,10 +1611,10 @@ Hierarchical mkin fit of the FOMC model with error model const
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:02 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:18:57 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
     d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA
    @@ -1621,7 +1624,7 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 1.398 s
    +Fitted in 2.944 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Constant variance 
    @@ -1653,7 +1656,7 @@ Optimised parameters:
                   est.   lower   upper
     DMTA_0     98.3435 96.9033  99.784
     alpha       7.2007  2.5889  11.812
    -beta      112.8746 34.8816 190.868
    +beta      112.8745 34.8816 190.867
     a.1         2.0459  1.8054   2.286
     SD.DMTA_0   1.4795  0.2717   2.687
     SD.alpha    0.6396  0.1509   1.128
    @@ -1685,10 +1688,10 @@ Hierarchical mkin fit of the FOMC model with error model tc
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:04 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:19:01 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
     d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA
    @@ -1698,7 +1701,7 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 3.044 s
    +Fitted in 6.228 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Two-component variance function 
    @@ -1724,38 +1727,38 @@ Results:
     
     Likelihood computed by importance sampling
         AIC   BIC logLik
    -  720.4 718.8 -352.2
    +  720.7 719.1 -352.4
     
     Optimised parameters:
                   est.    lower     upper
    -DMTA_0    98.99136 97.26011 100.72261
    -alpha      5.86312  2.57485   9.15138
    -beta      88.55571 29.20889 147.90254
    -a.1        1.51063  1.24384   1.77741
    -b.1        0.02824  0.02040   0.03609
    -SD.DMTA_0  1.57436 -0.04867   3.19739
    -SD.alpha   0.59871  0.17132   1.02611
    -SD.beta    0.72994  0.22849   1.23139
    +DMTA_0    99.10577 97.33296 100.87859
    +alpha      5.46260  2.52199   8.40321
    +beta      81.66080 30.46664 132.85497
    +a.1        1.50219  1.23601   1.76836
    +b.1        0.02893  0.02099   0.03687
    +SD.DMTA_0  1.61887 -0.03636   3.27411
    +SD.alpha   0.58145  0.17364   0.98925
    +SD.beta    0.68205  0.21108   1.15303
     
     Correlation: 
           DMTA_0  alpha  
    -alpha -0.1363        
    -beta  -0.1414  0.2542
    +alpha -0.1321        
    +beta  -0.1430  0.2467
     
     Random effects:
    -            est.    lower upper
    -SD.DMTA_0 1.5744 -0.04867 3.197
    -SD.alpha  0.5987  0.17132 1.026
    -SD.beta   0.7299  0.22849 1.231
    +            est.    lower  upper
    +SD.DMTA_0 1.6189 -0.03636 3.2741
    +SD.alpha  0.5814  0.17364 0.9892
    +SD.beta   0.6821  0.21108 1.1530
     
     Variance model:
    -       est.  lower   upper
    -a.1 1.51063 1.2438 1.77741
    -b.1 0.02824 0.0204 0.03609
    +       est.   lower   upper
    +a.1 1.50219 1.23601 1.76836
    +b.1 0.02893 0.02099 0.03687
     
     Estimated disappearance times:
    -      DT50 DT90 DT50back
    -DMTA 11.11 42.6    12.82
    +      DT50  DT90 DT50back
    +DMTA 11.05 42.81    12.89
     
     

    @@ -1764,10 +1767,10 @@ Hierarchical mkin fit of the DFOP model with error model const
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:02 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:18:57 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
     d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -1779,7 +1782,7 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 1.838 s
    +Fitted in 3.231 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Constant variance 
    @@ -1810,10 +1813,10 @@ Likelihood computed by importance sampling
     
     Optimised parameters:
                    est.     lower    upper
    -DMTA_0    98.092481 96.573898 99.61106
    +DMTA_0    98.092481 96.573899 99.61106
     k1         0.062499  0.030336  0.09466
     k2         0.009065 -0.005133  0.02326
    -g          0.948967  0.862079  1.03586
    +g          0.948967  0.862080  1.03586
     a.1        1.821671  1.604774  2.03857
     SD.DMTA_0  1.677785  0.472066  2.88350
     SD.k1      0.634962  0.270788  0.99914
    @@ -1848,10 +1851,10 @@ Hierarchical mkin fit of the DFOP model with error model tc
     
     
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:04 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:19:01 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
     d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
    @@ -1863,21 +1866,21 @@ Data:
     
     Model predictions using solution type analytical 
     
    -Fitted in 3.297 s
    +Fitted in 6.71 s
     Using 300, 100 iterations and 9 chains
     
     Variance model: Two-component variance function 
     
     Starting values for degradation parameters:
    -   DMTA_0        k1        k2         g 
    -98.759266  0.087034  0.009933  0.930827 
    +  DMTA_0       k1       k2        g 
    +98.71186  0.08675  0.01374  0.93491 
     
     Fixed degradation parameter values:
     None
     
     Starting values for random effects (square root of initial entries in omega):
            DMTA_0 k1 k2 g
    -DMTA_0  98.76  0  0 0
    +DMTA_0  98.71  0  0 0
     k1       0.00  1  0 0
     k2       0.00  0  1 0
     g        0.00  0  0 1
    @@ -1890,42 +1893,42 @@ Results:
     
     Likelihood computed by importance sampling
         AIC   BIC logLik
    -  665.5 663.4 -322.8
    +  665.7 663.6 -322.9
     
     Optimised parameters:
                    est.     lower     upper
    -DMTA_0    98.377019 96.447952 100.30609
    -k1         0.064843  0.034607   0.09508
    -k2         0.008895  0.006368   0.01142
    -g          0.949696  0.903815   0.99558
    -a.1        1.065241  0.865754   1.26473
    -b.1        0.029340  0.022336   0.03634
    -SD.DMTA_0  2.007754  0.387982   3.62753
    -SD.k1      0.580473  0.250286   0.91066
    -SD.k2      0.006105 -4.920337   4.93255
    -SD.g       1.097149  0.412779   1.78152
    +DMTA_0    98.347470 96.380815 100.31413
    +k1         0.064524  0.034279   0.09477
    +k2         0.008304  0.005843   0.01076
    +g          0.952128  0.909578   0.99468
    +a.1        1.068907  0.868694   1.26912
    +b.1        0.029265  0.022262   0.03627
    +SD.DMTA_0  2.065796  0.428485   3.70311
    +SD.k1      0.583703  0.251796   0.91561
    +SD.k2      0.004167 -7.832168   7.84050
    +SD.g       1.064450  0.397476   1.73142
     
     Correlation: 
        DMTA_0  k1      k2     
    -k1  0.0235                
    -k2  0.0595  0.0424        
    -g  -0.0470 -0.0278 -0.2731
    +k1  0.0223                
    +k2  0.0568  0.0394        
    +g  -0.0464 -0.0269 -0.2713
     
     Random effects:
                   est.   lower  upper
    -SD.DMTA_0 2.007754  0.3880 3.6275
    -SD.k1     0.580473  0.2503 0.9107
    -SD.k2     0.006105 -4.9203 4.9325
    -SD.g      1.097149  0.4128 1.7815
    +SD.DMTA_0 2.065796  0.4285 3.7031
    +SD.k1     0.583703  0.2518 0.9156
    +SD.k2     0.004167 -7.8322 7.8405
    +SD.g      1.064450  0.3975 1.7314
     
     Variance model:
            est.   lower   upper
    -a.1 1.06524 0.86575 1.26473
    -b.1 0.02934 0.02234 0.03634
    +a.1 1.06891 0.86869 1.26912
    +b.1 0.02927 0.02226 0.03627
     
     Estimated disappearance times:
           DT50  DT90 DT50back DT50_k1 DT50_k2
    -DMTA 11.36 41.32    12.44   10.69   77.92
    +DMTA 11.39 41.36    12.45   10.74   83.48
     
     

    @@ -1934,167 +1937,28 @@ Hierarchical mkin fit of the HS model with error model const
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:03 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:18:59 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
    -d_DMTA/dt = - ifelse(time <= tb, k1, k2) * DMTA
    -
    -Data:
    -155 observations of 1 variable(s) grouped in 6 datasets
    -
    -Model predictions using solution type analytical 
    -
    -Fitted in 1.972 s
    -Using 300, 100 iterations and 9 chains
    -
    -Variance model: Constant variance 
    -
    -Starting values for degradation parameters:
    -  DMTA_0       k1       k2       tb 
    -97.82176  0.06931  0.02997 11.13945 
    -
    -Fixed degradation parameter values:
    -None
    -
    -Starting values for random effects (square root of initial entries in omega):
    -       DMTA_0 k1 k2 tb
    -DMTA_0  97.82  0  0  0
    -k1       0.00  1  0  0
    -k2       0.00  0  1  0
    -tb       0.00  0  0  1
    -
    -Starting values for error model parameters:
    -a.1 
    -  1 
    -
    -Results:
    -
    -Likelihood computed by importance sampling
    -  AIC   BIC logLik
    -  714 712.1   -348
    -
    -Optimised parameters:
    -              est.    lower    upper
    -DMTA_0    98.16102 96.47747 99.84456
    -k1         0.07876  0.05261  0.10491
    -k2         0.02227  0.01706  0.02747
    -tb        13.99089 -7.40049 35.38228
    -a.1        1.82305  1.60700  2.03910
    -SD.DMTA_0  1.88413  0.56204  3.20622
    -SD.k1      0.34292  0.10482  0.58102
    -SD.k2      0.19851  0.01718  0.37985
    -SD.tb      1.68168  0.58064  2.78272
    -
    -Correlation: 
    -   DMTA_0  k1      k2     
    -k1  0.0142                
    -k2  0.0001 -0.0025        
    -tb  0.0165 -0.1256 -0.0301
    -
    -Random effects:
    -            est.   lower  upper
    -SD.DMTA_0 1.8841 0.56204 3.2062
    -SD.k1     0.3429 0.10482 0.5810
    -SD.k2     0.1985 0.01718 0.3798
    -SD.tb     1.6817 0.58064 2.7827
    -
    -Variance model:
    -     est. lower upper
    -a.1 1.823 1.607 2.039
    -
    -Estimated disappearance times:
    -      DT50  DT90 DT50back DT50_k1 DT50_k2
    -DMTA 8.801 67.91    20.44   8.801   31.13
    -
    -
    -

    +d_DMTA/dt = - ifelse(time +

    Hierarchical mkin fit of the HS model with error model tc
    
     saemix version used for fitting:      3.2 
    -mkin version used for pre-fitting:  1.2.3 
    -R version used for fitting:         4.2.3 
    -Date of fit:     Thu Apr 20 14:07:04 2023 
    -Date of summary: Thu Apr 20 14:08:16 2023 
    +mkin version used for pre-fitting:  1.2.6 
    +R version used for fitting:         4.3.1 
    +Date of fit:     Mon Oct 30 11:19:02 2023 
    +Date of summary: Mon Oct 30 11:21:30 2023 
     
     Equations:
    -d_DMTA/dt = - ifelse(time <= tb, k1, k2) * DMTA
    -
    -Data:
    -155 observations of 1 variable(s) grouped in 6 datasets
    -
    -Model predictions using solution type analytical 
    -
    -Fitted in 3.378 s
    -Using 300, 100 iterations and 9 chains
    -
    -Variance model: Two-component variance function 
    -
    -Starting values for degradation parameters:
    -  DMTA_0       k1       k2       tb 
    -98.45190  0.07525  0.02576 19.19375 
    -
    -Fixed degradation parameter values:
    -None
    -
    -Starting values for random effects (square root of initial entries in omega):
    -       DMTA_0 k1 k2 tb
    -DMTA_0  98.45  0  0  0
    -k1       0.00  1  0  0
    -k2       0.00  0  1  0
    -tb       0.00  0  0  1
    -
    -Starting values for error model parameters:
    -a.1 b.1 
    -  1   1 
    -
    -Results:
    -
    -Likelihood computed by importance sampling
    -    AIC BIC logLik
    -  667.1 665 -323.6
    -
    -Optimised parameters:
    -              est.    lower    upper
    -DMTA_0    97.76570 95.81350 99.71791
    -k1         0.05855  0.03080  0.08630
    -k2         0.02337  0.01664  0.03010
    -tb        31.09638 29.38289 32.80987
    -a.1        1.08835  0.88590  1.29080
    -b.1        0.02964  0.02257  0.03671
    -SD.DMTA_0  2.04877  0.42607  3.67147
    -SD.k1      0.59166  0.25621  0.92711
    -SD.k2      0.30698  0.09561  0.51835
    -SD.tb      0.01274 -0.10914  0.13462
    -
    -Correlation: 
    -   DMTA_0  k1      k2     
    -k1  0.0160                
    -k2 -0.0070 -0.0024        
    -tb -0.0668 -0.0103 -0.2013
    -
    -Random effects:
    -             est.    lower  upper
    -SD.DMTA_0 2.04877  0.42607 3.6715
    -SD.k1     0.59166  0.25621 0.9271
    -SD.k2     0.30698  0.09561 0.5183
    -SD.tb     0.01274 -0.10914 0.1346
    -
    -Variance model:
    -       est.   lower   upper
    -a.1 1.08835 0.88590 1.29080
    -b.1 0.02964 0.02257 0.03671
    -
    -Estimated disappearance times:
    -      DT50  DT90 DT50back DT50_k1 DT50_k2
    -DMTA 11.84 51.71    15.57   11.84   29.66
    -
    -
    -

    +d_DMTA/dt = - ifelse(time +

    +

    Hierarchical model convergence plots @@ -2143,50 +2007,53 @@ Convergence plot for the NLHM HS fit with two-component error

    Session info

    -
    R version 4.2.3 (2023-03-15)
    +
    R version 4.3.1 (2023-06-16)
     Platform: x86_64-pc-linux-gnu (64-bit)
    -Running under: Debian GNU/Linux 12 (bookworm)
    +Running under: Ubuntu 22.04.3 LTS
     
     Matrix products: default
    -BLAS:   /usr/lib/x86_64-linux-gnu/openblas-serial/libblas.so.3
    -LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/libopenblas-r0.3.21.so
    +BLAS:   /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 
    +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0
     
     locale:
    - [1] LC_CTYPE=de_DE.UTF-8       LC_NUMERIC=C              
    - [3] LC_TIME=de_DE.UTF-8        LC_COLLATE=de_DE.UTF-8    
    - [5] LC_MONETARY=de_DE.UTF-8    LC_MESSAGES=de_DE.UTF-8   
    - [7] LC_PAPER=de_DE.UTF-8       LC_NAME=C                 
    + [1] LC_CTYPE=en_US.UTF-8       LC_NUMERIC=C              
    + [3] LC_TIME=en_US.UTF-8        LC_COLLATE=en_US.UTF-8    
    + [5] LC_MONETARY=en_US.UTF-8    LC_MESSAGES=en_US.UTF-8   
    + [7] LC_PAPER=en_US.UTF-8       LC_NAME=C                 
      [9] LC_ADDRESS=C               LC_TELEPHONE=C            
    -[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C       
    +[11] LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=C       
    +
    +time zone: Europe/Zurich
    +tzcode source: system (glibc)
     
     attached base packages:
     [1] parallel  stats     graphics  grDevices utils     datasets  methods  
     [8] base     
     
     other attached packages:
    -[1] saemix_3.2 npde_3.3   knitr_1.42 mkin_1.2.3
    +[1] saemix_3.2 npde_3.3   knitr_1.44 mkin_1.2.6
     
     loaded via a namespace (and not attached):
    - [1] highr_0.10        pillar_1.9.0      bslib_0.4.2       compiler_4.2.3   
    - [5] jquerylib_0.1.4   tools_4.2.3       mclust_6.0.0      digest_0.6.31    
    - [9] tibble_3.2.1      jsonlite_1.8.4    evaluate_0.20     memoise_2.0.1    
    -[13] lifecycle_1.0.3   nlme_3.1-162      gtable_0.3.3      lattice_0.21-8   
    -[17] pkgconfig_2.0.3   rlang_1.1.0       DBI_1.1.3         cli_3.6.1        
    -[21] yaml_2.3.7        pkgdown_2.0.7     xfun_0.38         fastmap_1.1.1    
    -[25] gridExtra_2.3     dplyr_1.1.1       stringr_1.5.0     generics_0.1.3   
    -[29] desc_1.4.2        fs_1.6.1          vctrs_0.6.1       sass_0.4.5       
    -[33] systemfonts_1.0.4 tidyselect_1.2.0  rprojroot_2.0.3   lmtest_0.9-40    
    -[37] grid_4.2.3        glue_1.6.2        R6_2.5.1          textshaping_0.3.6
    -[41] fansi_1.0.4       rmarkdown_2.21    purrr_1.0.1       ggplot2_3.4.2    
    -[45] magrittr_2.0.3    codetools_0.2-19  scales_1.2.1      htmltools_0.5.5  
    -[49] colorspace_2.1-0  ragg_1.2.5        utf8_1.2.3        stringi_1.7.12   
    -[53] munsell_0.5.0     cachem_1.0.7      zoo_1.8-12       
    + [1] sass_0.4.7 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 + [5] lattice_0.21-9 digest_0.6.33 magrittr_2.0.3 evaluate_0.22 + [9] grid_4.3.1 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.7 +[13] mclust_6.0.0 gridExtra_2.3 purrr_1.0.1 fansi_1.0.4 +[17] scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 jquerylib_0.1.4 +[21] cli_3.6.1 rlang_1.1.1 munsell_0.5.0 cachem_1.0.8 +[25] yaml_2.3.7 tools_4.3.1 memoise_2.0.1 dplyr_1.1.2 +[29] colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.3 R6_2.5.1 +[33] zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0 fs_1.6.3 +[37] MASS_7.3-60 ragg_1.2.5 pkgconfig_2.0.3 desc_1.4.2 +[41] pkgdown_2.0.7 bslib_0.5.1 pillar_1.9.0 gtable_0.3.3 +[45] glue_1.6.2 systemfonts_1.0.4 xfun_0.40 tibble_3.2.1 +[49] lmtest_0.9-40 tidyselect_1.2.0 rstudioapi_0.15.0 htmltools_0.5.6.1 +[53] nlme_3.1-163 rmarkdown_2.23 compiler_4.3.1

    Hardware info

    -
    CPU model: AMD Ryzen 9 7950X 16-Core Processor
    -
    MemTotal:       64936316 kB
    +
    CPU model: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
    +
    MemTotal:       247605564 kB

    diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png index 3f145074..4c74de78 100644 Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png differ diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-1.png index e5457fc9..4bd1ceb1 100644 Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-1.png differ diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-no-ranef-k2-1.png 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b/docs/articles/prebuilt/2022_dmta_pathway.html @@ -33,7 +33,7 @@ mkin - 1.2.4 + 1.2.6 @@ -73,6 +73,9 @@
  • Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P
  • +
  • + Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione +
  • Testing hierarchical pathway kinetics with residue data on cyantraniliprole
  • @@ -135,7 +138,7 @@ residue data on dimethenamid and dimethenamid-P Ranke

    Last change on 20 April 2023, -last compiled on 19 Mai 2023

    +last compiled on 30 October 2023 Source: vignettes/prebuilt/2022_dmta_pathway.rmd @@ -155,7 +158,7 @@ can be fitted with the mkin package.

    173340 (Application of nonlinear hierarchical models to the kinetic evaluation of chemical degradation data) of the German Environment Agency carried out in 2022 and 2023.

    -

    The mkin package is used in version 1.2.4, which is currently under +

    The mkin package is used in version 1.2.6, which is currently under development. It contains the test data, and the functions used in the evaluations. The saemix package is used as a backend for fitting the NLHM, but is also loaded to make the convergence plot @@ -1976,23 +1979,23 @@ error

    Session info

    -
    R version 4.3.0 Patched (2023-05-18 r84448)
    +
    R version 4.3.1 (2023-06-16)
     Platform: x86_64-pc-linux-gnu (64-bit)
    -Running under: Debian GNU/Linux 12 (bookworm)
    +Running under: Ubuntu 22.04.3 LTS
     
     Matrix products: default
    -BLAS:   /home/jranke/svn/R/r-patched/build/lib/libRblas.so 
    -LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/liblapack.so.3;  LAPACK version 3.11.0
    +BLAS:   /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 
    +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0
     
     locale:
    - [1] LC_CTYPE=de_DE.UTF-8       LC_NUMERIC=C              
    - [3] LC_TIME=de_DE.UTF-8        LC_COLLATE=de_DE.UTF-8    
    - [5] LC_MONETARY=de_DE.UTF-8    LC_MESSAGES=de_DE.UTF-8   
    - [7] LC_PAPER=de_DE.UTF-8       LC_NAME=C                 
    + [1] LC_CTYPE=en_US.UTF-8       LC_NUMERIC=C              
    + [3] LC_TIME=en_US.UTF-8        LC_COLLATE=en_US.UTF-8    
    + [5] LC_MONETARY=en_US.UTF-8    LC_MESSAGES=en_US.UTF-8   
    + [7] LC_PAPER=en_US.UTF-8       LC_NAME=C                 
      [9] LC_ADDRESS=C               LC_TELEPHONE=C            
    -[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C       
    +[11] LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=C       
     
    -time zone: Europe/Berlin
    +time zone: Europe/Zurich
     tzcode source: system (glibc)
     
     attached base packages:
    @@ -2000,31 +2003,31 @@ attached base packages:
     [8] base     
     
     other attached packages:
    -[1] saemix_3.2 npde_3.3   knitr_1.42 mkin_1.2.4
    +[1] saemix_3.2 npde_3.3   knitr_1.44 mkin_1.2.6
     
     loaded via a namespace (and not attached):
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    -[13] processx_3.8.1    pkgbuild_1.4.0    deSolve_1.35      DBI_1.1.3        
    -[17] mclust_6.0.0      ps_1.7.5          gridExtra_2.3     purrr_1.0.1      
    -[21] fansi_1.0.4       scales_1.2.1      codetools_0.2-19  textshaping_0.3.6
    -[25] jquerylib_0.1.4   cli_3.6.1         crayon_1.5.2      rlang_1.1.1      
    -[29] munsell_0.5.0     cachem_1.0.8      yaml_2.3.7        inline_0.3.19    
    -[33] tools_4.3.0       memoise_2.0.1     dplyr_1.1.2       colorspace_2.1-0 
    -[37] ggplot2_3.4.2     vctrs_0.6.2       R6_2.5.1          zoo_1.8-12       
    -[41] lifecycle_1.0.3   stringr_1.5.0     fs_1.6.2          ragg_1.2.5       
    + [1] sass_0.4.7        utf8_1.2.3        generics_0.1.3    stringi_1.7.12   
    + [5] lattice_0.21-9    digest_0.6.33     magrittr_2.0.3    evaluate_0.22    
    + [9] grid_4.3.1        fastmap_1.1.1     rprojroot_2.0.3   jsonlite_1.8.7   
    +[13] processx_3.8.2    pkgbuild_1.4.2    deSolve_1.35      mclust_6.0.0     
    +[17] ps_1.7.5          gridExtra_2.3     purrr_1.0.1       fansi_1.0.4      
    +[21] scales_1.2.1      codetools_0.2-19  textshaping_0.3.6 jquerylib_0.1.4  
    +[25] cli_3.6.1         crayon_1.5.2      rlang_1.1.1       munsell_0.5.0    
    +[29] cachem_1.0.8      yaml_2.3.7        inline_0.3.19     tools_4.3.1      
    +[33] memoise_2.0.1     dplyr_1.1.2       colorspace_2.1-0  ggplot2_3.4.2    
    +[37] vctrs_0.6.3       R6_2.5.1          zoo_1.8-12        lifecycle_1.0.3  
    +[41] stringr_1.5.0     fs_1.6.3          MASS_7.3-60       ragg_1.2.5       
     [45] callr_3.7.3       pkgconfig_2.0.3   desc_1.4.2        pkgdown_2.0.7    
    -[49] bslib_0.4.2       pillar_1.9.0      gtable_0.3.3      glue_1.6.2       
    -[53] systemfonts_1.0.4 highr_0.10        xfun_0.39         tibble_3.2.1     
    -[57] lmtest_0.9-40     tidyselect_1.2.0  htmltools_0.5.5   nlme_3.1-162     
    -[61] rmarkdown_2.21    compiler_4.3.0    prettyunits_1.1.1
    +[49] bslib_0.5.1 pillar_1.9.0 gtable_0.3.3 glue_1.6.2 +[53] systemfonts_1.0.4 xfun_0.40 tibble_3.2.1 lmtest_0.9-40 +[57] tidyselect_1.2.0 rstudioapi_0.15.0 htmltools_0.5.6.1 nlme_3.1-163 +[61] rmarkdown_2.23 compiler_4.3.1 prettyunits_1.2.0

    Hardware info

    -
    CPU model: AMD Ryzen 9 7950X 16-Core Processor
    -
    MemTotal:       64925476 kB
    +
    CPU model: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
    +
    MemTotal:       247605564 kB
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