From b7901aac76df753ec1213cb02bebea055965ee87 Mon Sep 17 00:00:00 2001
From: Ranke Johannes Last change 31 January 2019
-(rebuilt 2023-05-19)
+(rebuilt 2023-10-30)
Source: vignettes/FOCUS_D.rmd
FOCUS_D.rmd
mkinparplot
function.
summary
method for mkinfit
objects.
summary(fit)
## mkin version used for fitting: 1.2.4
-## R version used for fitting: 4.3.0
-## Date of fit: Fri May 19 09:20:23 2023
-## Date of summary: Fri May 19 09:20:23 2023
+## mkin version used for fitting: 1.2.6
+## R version used for fitting: 4.3.1
+## Date of fit: Mon Oct 30 09:40:58 2023
+## Date of summary: Mon Oct 30 09:40:58 2023
##
## Equations:
## d_parent/dt = - k_parent * parent
@@ -248,7 +251,7 @@ the mkinparplot
function.
##
## Model predictions using solution type analytical
##
-## Fitted using 401 model solutions performed in 0.048 s
+## Fitted using 401 model solutions performed in 0.123 s
##
## Error model: Constant variance
##
diff --git a/docs/articles/FOCUS_D_files/figure-html/plot-1.png b/docs/articles/FOCUS_D_files/figure-html/plot-1.png
index c0832a1a..f0b51c1f 100644
Binary files a/docs/articles/FOCUS_D_files/figure-html/plot-1.png and b/docs/articles/FOCUS_D_files/figure-html/plot-1.png differ
diff --git a/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png b/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png
index 02cfcfb4..f6180470 100644
Binary files a/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png and b/docs/articles/FOCUS_D_files/figure-html/plot_2-1.png differ
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 @@
@@ -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
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
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 @@
@@ -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
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
f_saem_dfop_tc_no_ranef_k2
9
-663.8
-661.9
+663.7
+661.8
-322.9
NA
NA
@@ -1248,12 +1251,12 @@ achieved with the argument test = TRUE
to the
f_saem[[“DFOP”, “tc”]]
10
-665.5
-663.4
--322.8
-0.2809
+665.7
+663.6
+-322.9
+0
+1
1
-0.5961
@@ -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
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 b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-no-ranef-k2-1.png
index 14707641..612478e5 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-no-ranef-k2-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-no-ranef-k2-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-const-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-const-1.png
index c7ed69a3..953ffb3c 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-const-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-const-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-tc-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-tc-1.png
index 1a48524c..21ca0bce 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-tc-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-fomc-tc-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-const-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-const-1.png
index 0f3b1184..f15137d0 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-const-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-const-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-tc-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-tc-1.png
index 901a1579..322668f0 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-tc-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-hs-tc-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-const-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-const-1.png
index a3e3a51f..4ceb281f 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-const-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-const-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-tc-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-tc-1.png
index b85691eb..07383871 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-tc-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-sfo-tc-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-full-par-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-full-par-1.png
index a42950f0..bd89ef9f 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-full-par-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-full-par-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-1.png
index caebc768..97502695 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-llquant-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-llquant-1.png
index 45ae57f1..b74347bc 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-llquant-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/multistart-reduced-par-llquant-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/plot-saem-dfop-tc-no-ranef-k2-1.png b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/plot-saem-dfop-tc-no-ranef-k2-1.png
index 1f8eb9f0..277b7c18 100644
Binary files a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/plot-saem-dfop-tc-no-ranef-k2-1.png and b/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/plot-saem-dfop-tc-no-ranef-k2-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway.html b/docs/articles/prebuilt/2022_dmta_pathway.html
index ea4bd087..2c3f326a 100644
--- a/docs/articles/prebuilt/2022_dmta_pathway.html
+++ b/docs/articles/prebuilt/2022_dmta_pathway.html
@@ -33,7 +33,7 @@
@@ -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
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):
- [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 rprojroot_2.0.3 jsonlite_1.8.4
-[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
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/saem-sforb-path-1-tc-reduced-convergence-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/saem-sforb-path-1-tc-reduced-convergence-1.png
index a7187abc..f1019504 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/saem-sforb-path-1-tc-reduced-convergence-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/saem-sforb-path-1-tc-reduced-convergence-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-2-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-2-1.png
index ba36beb2..84cd7c7f 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-2-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-2-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-3-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-3-1.png
index 80376942..de185aee 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-3-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-3-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-4-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-4-1.png
index 15a30cfb..e0d8cc09 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-4-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-4-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-6-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-6-1.png
index 5445ddb5..a07b7aad 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-6-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-6-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-7-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-7-1.png
index 067b144d..e50e0524 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-7-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-7-1.png differ
diff --git a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-8-1.png b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-8-1.png
index 80376942..de185aee 100644
Binary files a/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-8-1.png and b/docs/articles/prebuilt/2022_dmta_pathway_files/figure-html/unnamed-chunk-8-1.png differ
diff --git a/docs/articles/twa.html b/docs/articles/twa.html
index 4b48437e..4b3e11a3 100644
--- a/docs/articles/twa.html
+++ b/docs/articles/twa.html
@@ -33,7 +33,7 @@
@@ -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 @@ concentrations with mkin
Ranke
Last change 18 September 2019
-(rebuilt 2023-05-19)
+(rebuilt 2023-10-30)
Source: vignettes/twa.rmd
twa.rmd
diff --git a/docs/articles/web_only/FOCUS_Z.html b/docs/articles/web_only/FOCUS_Z.html
index 4cda45e3..f19f59ad 100644
--- a/docs/articles/web_only/FOCUS_Z.html
+++ b/docs/articles/web_only/FOCUS_Z.html
@@ -33,7 +33,7 @@
@@ -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
@@ -134,7 +137,7 @@
Ranke
Last change 16 January 2018
-(rebuilt 2023-05-19)
+(rebuilt 2023-10-30)
Source: vignettes/web_only/FOCUS_Z.rmd
FOCUS_Z.rmd
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png
index 98bc135b..be652d31 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_10-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_10-1.png
index c1011a35..11c158fa 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_10-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_10-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11-1.png
index dfd2dd50..fb44de27 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11a-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11a-1.png
index 74173f36..4603d247 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11a-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11a-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11b-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11b-1.png
index 1c5793cc..1454c938 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11b-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11b-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_2-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_2-1.png
index 98bc135b..be652d31 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_2-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_2-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_3-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_3-1.png
index 0380ba43..59524035 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_3-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_3-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_5-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_5-1.png
index 8c594ec9..77965455 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_5-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_5-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_6-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_6-1.png
index 84d473d6..5ea3152e 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_6-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_6-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_7-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_7-1.png
index 87af8874..d87105fb 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_7-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_7-1.png differ
diff --git a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_9-1.png b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_9-1.png
index 492cdcc8..06e3ff57 100644
Binary files a/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_9-1.png and b/docs/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_9-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples.html b/docs/articles/web_only/NAFTA_examples.html
index 87cef18a..1c5be845 100644
--- a/docs/articles/web_only/NAFTA_examples.html
+++ b/docs/articles/web_only/NAFTA_examples.html
@@ -33,7 +33,7 @@
@@ -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 @@ to the US EPA SOP for the NAFTA guidance
Ranke
26 February 2019 (rebuilt
-2023-05-19)
+2023-10-30)
Source: vignettes/web_only/NAFTA_examples.rmd
NAFTA_examples.rmd
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png
index 1d4a25e0..de4a527f 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p11-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p11-1.png
index 71fc4699..55466e47 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p11-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p11-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p12a-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p12a-1.png
index a1d3a084..d3143afa 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p12a-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p12a-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p12b-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p12b-1.png
index 1a6fdd03..3387ca69 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p12b-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p12b-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p13-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p13-1.png
index f9b9f637..62a135f2 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p13-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p13-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p14-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p14-1.png
index 9f7b0cc5..ae4d83a4 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p14-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p14-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p15a-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p15a-1.png
index aa55169e..f82e6e64 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p15a-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p15a-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p15b-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p15b-1.png
index d17c7aae..2cb20cf7 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p15b-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p15b-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p16-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p16-1.png
index 75ac7e5b..72df855b 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p16-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p16-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p5a-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p5a-1.png
index 12a62954..391dfb95 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p5a-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p5a-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p5b-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p5b-1.png
index 9e38e696..034eed46 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p5b-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p5b-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p6-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p6-1.png
index e6e3abbe..86cd9755 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p6-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p6-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p7-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p7-1.png
index 7c5d4bab..10225504 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p7-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p7-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p8-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p8-1.png
index a1e3bf25..5cd6c806 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p8-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p8-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p9a-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p9a-1.png
index c247fd4e..61359ea6 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p9a-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p9a-1.png differ
diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p9b-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p9b-1.png
index 99d593fc..85790b1e 100644
Binary files a/docs/articles/web_only/NAFTA_examples_files/figure-html/p9b-1.png and b/docs/articles/web_only/NAFTA_examples_files/figure-html/p9b-1.png differ
diff --git a/docs/articles/web_only/benchmarks.html b/docs/articles/web_only/benchmarks.html
index 315ad54e..5d6fb6e2 100644
--- a/docs/articles/web_only/benchmarks.html
+++ b/docs/articles/web_only/benchmarks.html
@@ -33,7 +33,7 @@
@@ -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
@@ -134,7 +137,7 @@
Ranke
Last change 17 February 2023
-(rebuilt 2023-05-19)
+(rebuilt 2023-10-30)
Source: vignettes/web_only/benchmarks.rmd
benchmarks.rmd
@@ -231,7 +234,15 @@ systems. All trademarks belong to their respective owners.
Constant variance (t1) and two-component error model (t2) for four
models fitted to two datasets, i.e. eight fits for each test.
-
+
+
+
+
+
+
+
+
+
OS
CPU
@@ -433,6 +444,22 @@ models fitted to two datasets, i.e. eight fits for each test.
1.386
1.960
+
+Linux
+Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
+4.3.1
+1.2.5
+2.369
+3.632
+
+
+Linux
+Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
+4.3.1
+1.2.6
+2.856
+4.960
+
@@ -443,6 +470,15 @@ models fitted to two datasets, i.e. eight fits for each test.
by variable (t5) for three models fitted to one dataset, i.e. three fits
for each test.
+
+
+
+
+
+
+
+
+
OS
CPU
@@ -669,6 +705,24 @@ for each test.
2.080
1.106
+
+Linux
+Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
+4.3.1
+1.2.5
+1.823
+5.555
+2.404
+
+
+Linux
+Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
+4.3.1
+1.2.6
+1.761
+5.405
+2.462
+
@@ -678,18 +732,18 @@ for each test.
Constant variance (t6 and t7), two-component error model (t8 and t9),
and variance by variable (t10 and t11) for one model fitted to one
dataset, i.e. one fit for each test.
-
+
+
+
+
-
-
-
-
-
-
-
-
-
+
+
+
+
+
+
OS
@@ -992,6 +1046,30 @@ dataset, i.e. one fit for each test.
0.712
0.948
+
+Linux
+Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
+4.3.1
+1.2.5
+0.798
+1.096
+1.217
+3.173
+1.634
+2.271
+
+
+Linux
+Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
+4.3.1
+1.2.6
+0.813
+1.136
+1.220
+3.114
+1.598
+2.255
+
diff --git a/docs/articles/web_only/compiled_models.html b/docs/articles/web_only/compiled_models.html
index 3c53b40a..1aa88e05 100644
--- a/docs/articles/web_only/compiled_models.html
+++ b/docs/articles/web_only/compiled_models.html
@@ -33,7 +33,7 @@
@@ -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
@@ -134,7 +137,7 @@ definitions in mkin
Johannes
Ranke
- 2023-05-19
+ 2023-10-30
Source: vignettes/web_only/compiled_models.rmd
compiled_models.rmd
@@ -152,7 +155,7 @@ compiled from autogenerated C code when defining a model using mkinmod.
Starting from version 0.9.49.9, the mkinmod()
function
checks for presence of a compiler using
-pkgbuild::has_compiler()
+pkgbuild::has_compiler()
In previous versions, it used Sys.which("gcc")
for this
check.
On Linux, you need to have the essential build tools like make and
@@ -213,10 +216,10 @@ solution is also implemented, which is included in the tests below.
print("R package rbenchmark is not available")
}
## test replications relative elapsed
-## 4 analytical 1 1.000 0.099
-## 3 deSolve, compiled 1 1.303 0.129
-## 2 Eigenvalue based 1 1.697 0.168
-## 1 deSolve, not compiled 1 21.475 2.126
+## 4 analytical 1 1.000 0.213
+## 3 deSolve, compiled 1 1.418 0.302
+## 2 Eigenvalue based 1 2.000 0.426
+## 1 deSolve, not compiled 1 23.535 5.013
We see that using the compiled model is by more than a factor of 10
faster than using deSolve without compiled code.
@@ -247,15 +250,15 @@ compiled code is available.
}
## Temporary DLL for differentials generated and loaded
## test replications relative elapsed
-## 2 deSolve, compiled 1 1.000 0.165
-## 1 deSolve, not compiled 1 22.673 3.741
-Here we get a performance benefit of a factor of 23 using the version
+## 2 deSolve, compiled 1 1.000 0.492
+## 1 deSolve, not compiled 1 20.398 10.036
+
Here we get a performance benefit of a factor of 20 using the version
of the differential equation model compiled from C code!
-This vignette was built with mkin 1.2.4 on
-## R version 4.3.0 Patched (2023-05-18 r84448)
+This vignette was built with mkin 1.2.6 on
+## R version 4.3.1 (2023-06-16)
## Platform: x86_64-pc-linux-gnu (64-bit)
-## Running under: Debian GNU/Linux 12 (bookworm)
-## CPU model: AMD Ryzen 9 7950X 16-Core Processor
+## Running under: Ubuntu 22.04.3 LTS
+## CPU model: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz
diff --git a/docs/articles/web_only/dimethenamid_2018.html b/docs/articles/web_only/dimethenamid_2018.html
index a89631a2..1cffd561 100644
--- a/docs/articles/web_only/dimethenamid_2018.html
+++ b/docs/articles/web_only/dimethenamid_2018.html
@@ -33,7 +33,7 @@
@@ -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 @@ from 2018
Ranke
Last change 1 July 2022,
-built on 19 May 2023
+built on 30 Oct 2023
Source: vignettes/web_only/dimethenamid_2018.rmd
dimethenamid_2018.rmd
@@ -222,12 +225,12 @@ least in some datasets the degradation slows down towards later time
points, and that the scatter of the residuals error is smaller for
smaller values (panel to the right):
+plot(mixed(f_parent_mkin_const["SFO", ]))
Using biexponential decline (DFOP) results in a slightly more random
scatter of the residuals:
+plot(mixed(f_parent_mkin_const["DFOP", ]))
The population curve (bold line) in the above plot results from
taking the mean of the individual transformed parameters, i.e. of log k1
@@ -239,7 +242,7 @@ dominates the average. This is alleviated if only rate constants that
pass the t-test for significant difference from zero (on the
untransformed scale) are considered in the averaging:
+plot(mixed(f_parent_mkin_const["DFOP", ]), test_log_parms = TRUE)
While this is visually much more satisfactory, such an average
procedure could introduce a bias, as not all results from the individual
@@ -251,7 +254,7 @@ degradation model and the error model (see below).
predicted residues is reduced by using the two-component error
model:
+plot(mixed(f_parent_mkin_tc["DFOP", ]), test_log_parms = TRUE)
However, note that in the case of using this error model, the fits to
the Flaach and BBA 2.3 datasets appear to be ill-defined, indicated by
@@ -263,7 +266,7 @@ Status of individual fits:
dataset
model Calke Borstel Flaach BBA 2.2 BBA 2.3 Elliot
- DFOP OK OK C OK C OK
+ DFOP OK OK OK OK C OK
C: Optimisation did not converge:
iteration limit reached without convergence (10)
@@ -319,7 +322,7 @@ indicates that this difference is significant as the p-value is below
Model df AIC BIC logLik Test L.Ratio p-value
f_parent_nlme_sfo_const 1 5 796.60 811.82 -393.30
f_parent_nlme_sfo_tc 2 6 798.60 816.86 -393.30 1 vs 2 0.00 0.998
-f_parent_nlme_dfop_tc 3 10 671.91 702.34 -325.96 2 vs 3 134.69 <.0001
+f_parent_nlme_dfop_tc 3 10 671.91 702.34 -325.95 2 vs 3 134.69 <.0001
In addition to these fits, attempts were also made to include
correlations between random effects by using the log Cholesky
parameterisation of the matrix specifying them. The code used for these
@@ -341,7 +344,7 @@ effects does not improve the fits.
The selected model (DFOP with two-component error) fitted to the data
assuming no correlations between random effects is shown below.
-plot(f_parent_nlme_dfop_tc)
+plot(f_parent_nlme_dfop_tc)
@@ -358,8 +361,17 @@ implemented in the saemix package, the convergence plots need to be
manually checked for every fit. We define control settings that work
well for all the parent data fits shown in this vignette.
-library(saemix)
-saemix_control <- saemixControl(nbiter.saemix = c(800, 300), nb.chains = 15,
+library(saemix)
+Loading required package: npde
+Package saemix, version 3.2
+ please direct bugs, questions and feedback to emmanuelle.comets@inserm.fr
+
+Attaching package: 'saemix'
+The following objects are masked from 'package:npde':
+
+ kurtosis, skewness
+
+saemix_control <- saemixControl(nbiter.saemix = c(800, 300), nb.chains = 15,
print = FALSE, save = FALSE, save.graphs = FALSE, displayProgress = FALSE)
saemix_control_moreiter <- saemixControl(nbiter.saemix = c(1600, 300), nb.chains = 15,
print = FALSE, save = FALSE, save.graphs = FALSE, displayProgress = FALSE)
@@ -367,7 +379,7 @@ well for all the parent data fits shown in this vignette.
print = FALSE, save = FALSE, save.graphs = FALSE, displayProgress = FALSE)
The convergence plot for the SFO model using constant variance is
shown below.
-
+
f_parent_saemix_sfo_const <- mkin::saem(f_parent_mkin_const["SFO", ], quiet = TRUE,
control = saemix_control, transformations = "saemix")
plot(f_parent_saemix_sfo_const$so, plot.type = "convergence")
@@ -375,19 +387,19 @@ shown below.
Obviously the selected number of iterations is sufficient to reach
convergence. This can also be said for the SFO fit using the
two-component error model.
-
+
f_parent_saemix_sfo_tc <- mkin::saem(f_parent_mkin_tc["SFO", ], quiet = TRUE,
control = saemix_control, transformations = "saemix")
plot(f_parent_saemix_sfo_tc$so, plot.type = "convergence")
When fitting the DFOP model with constant variance (see below),
parameter convergence is not as unambiguous.
-
+
f_parent_saemix_dfop_const <- mkin::saem(f_parent_mkin_const["DFOP", ], quiet = TRUE,
control = saemix_control, transformations = "saemix")
plot(f_parent_saemix_dfop_const$so, plot.type = "convergence")
-
+
print(f_parent_saemix_dfop_const)
Kinetic nonlinear mixed-effects model fit by SAEM
Structural model:
@@ -408,11 +420,11 @@ DMTA_0 97.99583 96.50079 99.4909
k1 0.06377 0.03432 0.0932
k2 0.00848 0.00444 0.0125
g 0.95701 0.91313 1.0009
-a.1 1.82141 1.65122 1.9916
-SD.DMTA_0 1.64787 0.45772 2.8380
+a.1 1.82141 1.60516 2.0377
+SD.DMTA_0 1.64787 0.45729 2.8384
SD.k1 0.57439 0.24731 0.9015
-SD.k2 0.03296 -2.50195 2.5679
-SD.g 1.10266 0.32369 1.8816
+SD.k2 0.03296 -2.50524 2.5712
+SD.g 1.10266 0.32354 1.8818
While the other parameters converge to credible values, the variance
of k2 (omega2.k2
) converges to a very small value. The
printout of the saem.mmkin
model shows that the estimated
@@ -423,14 +435,14 @@ this model.
also observe that the estimated variance of k2 becomes very small, while
being ill-defined, as illustrated by the excessive confidence interval
of SD.k2
.
-
+
f_parent_saemix_dfop_tc <- mkin::saem(f_parent_mkin_tc["DFOP", ], quiet = TRUE,
control = saemix_control, transformations = "saemix")
f_parent_saemix_dfop_tc_moreiter <- mkin::saem(f_parent_mkin_tc["DFOP", ], quiet = TRUE,
control = saemix_control_moreiter, transformations = "saemix")
plot(f_parent_saemix_dfop_tc$so, plot.type = "convergence")
-
+
print(f_parent_saemix_dfop_tc)
Kinetic nonlinear mixed-effects model fit by SAEM
Structural model:
@@ -446,17 +458,17 @@ Likelihood computed by importance sampling
666 664 -323
Fitted parameters:
- estimate lower upper
-DMTA_0 98.27617 96.3088 100.2436
-k1 0.06437 0.0337 0.0950
-k2 0.00880 0.0063 0.0113
-g 0.95249 0.9100 0.9949
-a.1 1.06161 0.8625 1.2607
-b.1 0.02967 0.0226 0.0367
-SD.DMTA_0 2.06075 0.4187 3.7028
-SD.k1 0.59357 0.2561 0.9310
-SD.k2 0.00292 -10.2960 10.3019
-SD.g 1.05725 0.3808 1.7337
+ estimate lower upper
+DMTA_0 98.24165 96.29190 100.1914
+k1 0.06421 0.03352 0.0949
+k2 0.00866 0.00617 0.0111
+g 0.95340 0.91218 0.9946
+a.1 1.06463 0.86503 1.2642
+b.1 0.02964 0.02259 0.0367
+SD.DMTA_0 2.03611 0.40416 3.6681
+SD.k1 0.59534 0.25692 0.9338
+SD.k2 0.00042 -73.01372 73.0146
+SD.g 1.04234 0.37189 1.7128
Doubling the number of iterations in the first phase of the algorithm
leads to a slightly lower likelihood, and therefore to slightly higher
AIC and BIC values. With even more iterations, the algorithm stops with
@@ -472,7 +484,7 @@ message.
The four combinations (SFO/const, SFO/tc, DFOP/const and DFOP/tc) and
the version with increased iterations can be compared using the model
comparison function of the saemix package:
-
+
AIC_parent_saemix <- saemix::compare.saemix(
f_parent_saemix_sfo_const$so,
f_parent_saemix_sfo_tc$so,
@@ -480,7 +492,7 @@ comparison function of the saemix package:
f_parent_saemix_dfop_tc$so,
f_parent_saemix_dfop_tc_moreiter$so)
Likelihoods calculated by importance sampling
-
+
@@ -488,13 +500,13 @@ comparison function of the saemix package:
SFO const 796.38 795.34
SFO tc 798.38 797.13
DFOP const 705.75 703.88
-DFOP tc 665.65 663.57
-DFOP tc more iterations 665.88 663.80
+DFOP tc 665.67 663.59
+DFOP tc more iterations 665.85 663.76
In order to check the influence of the likelihood calculation
algorithms implemented in saemix, the likelihood from Gaussian
quadrature is added to the best fit, and the AIC values obtained from
the three methods are compared.
-
+
f_parent_saemix_dfop_tc$so <-
saemix::llgq.saemix(f_parent_saemix_dfop_tc$so)
AIC_parent_saemix_methods <- c(
@@ -504,7 +516,7 @@ the three methods are compared.
)
print(AIC_parent_saemix_methods)
is gq lin
-665.65 665.68 665.11
+665.67 665.74 665.13
The AIC values based on importance sampling and Gaussian quadrature
are very similar. Using linearisation is known to be less accurate, but
still gives a similar value.
@@ -518,7 +530,7 @@ iterations makes a lot of difference. When using the LAPACK version
coming with Debian Bullseye, the AIC based on Gaussian quadrature is
almost the same as the one obtained with the other methods, also when
using defaults for the fit.
-
+
f_parent_saemix_dfop_tc_defaults <- mkin::saem(f_parent_mkin_tc["DFOP", ])
f_parent_saemix_dfop_tc_defaults$so <-
saemix::llgq.saemix(f_parent_saemix_dfop_tc_defaults$so)
@@ -529,7 +541,7 @@ using defaults for the fit.
)
print(AIC_parent_saemix_methods_defaults)
is gq lin
-669.77 669.36 670.95
+670.09 669.37 671.29
@@ -538,7 +550,7 @@ using defaults for the fit.
The following table gives the AIC values obtained with both backend
packages using the same control parameters (800 iterations burn-in, 300
iterations second phase, 15 chains).
-
+
AIC_all <- data.frame(
check.names = FALSE,
"Degradation model" = c("SFO", "SFO", "DFOP", "DFOP"),
@@ -549,7 +561,7 @@ iterations second phase, 15 chains).
saemix_is = sapply(list(f_parent_saemix_sfo_const$so, f_parent_saemix_sfo_tc$so,
f_parent_saemix_dfop_const$so, f_parent_saemix_dfop_tc$so), AIC, method = "is")
)
-kable(AIC_all)
+kable(AIC_all)
Degradation model
@@ -577,15 +589,15 @@ iterations second phase, 15 chains).
DFOP
const
NA
-709.26
+704.95
705.75
DFOP
tc
671.91
-665.11
-665.65
+665.13
+665.67
@@ -612,48 +624,48 @@ satisfactory precision.
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=C 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=C 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:
[1] stats graphics grDevices utils datasets methods base
other attached packages:
-[1] nlme_3.1-162 mkin_1.2.4 knitr_1.42
+[1] saemix_3.2 npde_3.3 nlme_3.1-163 mkin_1.2.6 knitr_1.44
loaded via a namespace (and not attached):
- [1] sass_0.4.6 utf8_1.2.3 generics_0.1.3 saemix_3.2
- [5] stringi_1.7.12 lattice_0.21-8 digest_0.6.31 magrittr_2.0.3
- [9] evaluate_0.21 grid_4.3.0 fastmap_1.1.1 rprojroot_2.0.3
-[13] jsonlite_1.8.4 DBI_1.1.3 mclust_6.0.0 gridExtra_2.3
-[17] purrr_1.0.1 fansi_1.0.4 scales_1.2.1 textshaping_0.3.6
-[21] jquerylib_0.1.4 cli_3.6.1 rlang_1.1.1 munsell_0.5.0
-[25] cachem_1.0.8 yaml_2.3.7 tools_4.3.0 parallel_4.3.0
-[29] memoise_2.0.1 dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2
-[33] vctrs_0.6.2 R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3
-[37] stringr_1.5.0 fs_1.6.2 ragg_1.2.5 pkgconfig_2.0.3
-[41] desc_1.4.2 pkgdown_2.0.7 bslib_0.4.2 pillar_1.9.0
-[45] gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 xfun_0.39
-[49] tibble_3.2.1 lmtest_0.9-40 tidyselect_1.2.0 npde_3.3
-[53] htmltools_0.5.5 rmarkdown_2.21 compiler_4.3.0
+ [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 parallel_4.3.1 memoise_2.0.1
+[29] dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.3
+[33] R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0
+[37] fs_1.6.3 MASS_7.3-60 ragg_1.2.5 pkgconfig_2.0.3
+[41] desc_1.4.2 pkgdown_2.0.7 bslib_0.5.1 pillar_1.9.0
+[45] gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 xfun_0.40
+[49] tibble_3.2.1 lmtest_0.9-40 tidyselect_1.2.0 rstudioapi_0.15.0
+[53] htmltools_0.5.6.1 rmarkdown_2.23 compiler_4.3.1
References
diff --git a/docs/articles/web_only/multistart.html b/docs/articles/web_only/multistart.html
index b9224bb0..dff087e4 100644
--- a/docs/articles/web_only/multistart.html
+++ b/docs/articles/web_only/multistart.html
@@ -33,7 +33,7 @@
@@ -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
@@ -134,7 +137,7 @@
Ranke
Last change 20 April 2023
-(rebuilt 2023-05-19)
+(rebuilt 2023-10-30)
Source: vignettes/web_only/multistart.rmd
multistart.rmd
diff --git a/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png b/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png
index f41dc889..8be6ba61 100644
Binary files a/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png and b/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png differ
diff --git a/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png b/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png
index 9e206791..bc518c0c 100644
Binary files a/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png and b/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png differ
diff --git a/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png b/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png
index c8e918cd..9ecdf4c9 100644
Binary files a/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png and b/docs/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png differ
diff --git a/docs/articles/web_only/saem_benchmarks.html b/docs/articles/web_only/saem_benchmarks.html
index a9637876..095a37e2 100644
--- a/docs/articles/web_only/saem_benchmarks.html
+++ b/docs/articles/web_only/saem_benchmarks.html
@@ -33,7 +33,7 @@
@@ -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
@@ -134,7 +137,7 @@
Ranke
Last change 17 February 2023
-(rebuilt 2023-05-19)
+(rebuilt 2023-10-30)
Source: vignettes/web_only/saem_benchmarks.rmd
saem_benchmarks.rmd
@@ -190,7 +193,7 @@ explanation of the following preprocessing.
anova(
sfo_const, dfop_const, sforb_const, hs_const,
- sfo_tc, dfop_tc, sforb_tc, hs_tc) |> kable(, digits = 1)
+ sfo_tc, dfop_tc, sforb_tc, hs_tc) |> kable(, digits = 1)