From fe411af3dbed474d9e5b3cc1d509f66bd76f7319 Mon Sep 17 00:00:00 2001
From: Johannes Ranke
Date: Fri, 28 Nov 2025 09:20:07 +0100
Subject: Example evaluation of D24_2014, improve docs
---
docs/reference/D24_2014-1.png | Bin 0 -> 88185 bytes
docs/reference/D24_2014.html | 27 ++++++++++++++++++++++++---
docs/reference/index.html | 2 +-
docs/reference/mkinds.html | 12 ++++++------
docs/reference/mkindsg.html | 12 +++++++++---
docs/reference/saem.html | 39 +++++++++++----------------------------
6 files changed, 51 insertions(+), 41 deletions(-)
create mode 100644 docs/reference/D24_2014-1.png
(limited to 'docs/reference')
diff --git a/docs/reference/D24_2014-1.png b/docs/reference/D24_2014-1.png
new file mode 100644
index 00000000..3f04f216
Binary files /dev/null and b/docs/reference/D24_2014-1.png differ
diff --git a/docs/reference/D24_2014.html b/docs/reference/D24_2014.html
index 2eee55fa..fed830e6 100644
--- a/docs/reference/D24_2014.html
+++ b/docs/reference/D24_2014.html
@@ -1,5 +1,5 @@
-Aerobic soil degradation data on 2,4-D from the EU assessment in 2014 — D24_2014 • mkin Aerobic soil degradation data on 2,4-D from the EU assessment in 2014 — D24_2014 • mkin
Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P
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 covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione
Testing hierarchical pathway kinetics with residue data on cyantraniliprole
Comparison of saemix and nlme evaluations of dimethenamid data from 2018
Short demo of the multistart method
@@ -193,6 +193,27 @@ specific pieces of information in the comments.
#> exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2
#> * time))) * D24 - k_DCP * DCP
#> d_DCA/dt = + f_DCP_to_DCA * k_DCP * DCP - k_DCA * DCA
+D24_2014_data <- lapply ( D24_2014 $ ds , function ( x ) x $ data )
+names ( D24_2014_data ) <- sapply ( D24_2014 $ ds , function ( x ) x $ title )
+f_D24_2014 <- mmkin (
+ models = list (
+ "SFO-SFO-SFO" = m_D24 ,
+ "DFOP-SFO-SFO" = m_D24_2 ) ,
+ data = D24_2014_data ,
+ quiet = TRUE )
+print ( f_D24_2014 )
+#> <mmkin> object
+#> Status of individual fits:
+#>
+#> dataset
+#> model Mississippi Fayette RefSol 03-G Site E1 Site I2
+#> SFO-SFO-SFO OK Z Z Z Z
+#> DFOP-SFO-SFO OK Z Z Z Z
+#>
+#> Z: Observations with value of zero were removed from the data
+#> OK: No warnings
+plot ( f_D24_2014 [ , 3 ] )
+
# }
@@ -205,7 +226,7 @@ specific pieces of information in the comments.
diff --git a/docs/reference/index.html b/docs/reference/index.html
index 57af6079..ab9bbb13 100644
--- a/docs/reference/index.html
+++ b/docs/reference/index.html
@@ -7,7 +7,7 @@
mkin
- 1.2.11
+ 1.2.10
diff --git a/docs/reference/mkinds.html b/docs/reference/mkinds.html
index 3c905b02..c45a1b0b 100644
--- a/docs/reference/mkinds.html
+++ b/docs/reference/mkinds.html
@@ -1,10 +1,10 @@
-A dataset class for mkin — mkinds • mkin A dataset class for mkin — mkinds • mkin
Skip to contents
@@ -34,7 +34,7 @@ provided by this package come as mkinds objects nevertheless.">
Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P
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 covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione
Testing hierarchical pathway kinetics with residue data on cyantraniliprole
Comparison of saemix and nlme evaluations of dimethenamid data from 2018
Short demo of the multistart method
@@ -69,7 +69,7 @@ provided by this package come as mkinds objects nevertheless.">
At the moment this dataset class is hardly used in mkin. For example,
mkinfit does not take mkinds datasets as argument, but works with dataframes
-such as the on contained in the data field of mkinds objects. Some datasets
+such as the one contained in the data field of mkinds objects. Some datasets
provided by this package come as mkinds objects nevertheless.
@@ -206,7 +206,7 @@ and value in order to be compatible with mkinfit
diff --git a/docs/reference/mkindsg.html b/docs/reference/mkindsg.html
index 92d5cd12..6ab6f2f1 100644
--- a/docs/reference/mkindsg.html
+++ b/docs/reference/mkindsg.html
@@ -1,5 +1,5 @@
-A class for dataset groups for mkin — mkindsg • mkin A class for dataset groups for mkin — mkindsg • mkin
Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P
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 covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione
Testing hierarchical pathway kinetics with residue data on cyantraniliprole
Comparison of saemix and nlme evaluations of dimethenamid data from 2018
Short demo of the multistart method
@@ -99,6 +99,12 @@ dataset if no data are supplied.
Not used.
+
+
Note
+
Currently, no functions making use of the defined class structure
+are available in this package. Refer to D24_2014 for an example
+dataset in this structure, with some example evaluations.
+
Public fields
title
@@ -394,7 +400,7 @@ or covariates like soil pH).
diff --git a/docs/reference/saem.html b/docs/reference/saem.html
index 159bc00f..4e81388b 100644
--- a/docs/reference/saem.html
+++ b/docs/reference/saem.html
@@ -11,7 +11,7 @@ Expectation Maximisation algorithm (SAEM).">
mkin
- 1.2.11
+ 1.2.10
@@ -402,10 +402,10 @@ using mmkin .
summary ( f_saem_dfop_sfo , data = TRUE )
#> saemix version used for fitting: 3.4
-#> mkin version used for pre-fitting: 1.2.11
-#> R version used for fitting: 4.5.1
-#> Date of fit: Fri Sep 12 20:34:55 2025
-#> Date of summary: Fri Sep 12 20:34:55 2025
+#> mkin version used for pre-fitting: 1.2.10
+#> R version used for fitting: 4.5.2
+#> Date of fit: Fri Nov 28 09:18:42 2025
+#> Date of summary: Fri Nov 28 09:18:42 2025
#>
#> Equations:
#> d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
@@ -420,7 +420,7 @@ using mmkin .
#>
#> Model predictions using solution type analytical
#>
-#> Fitted in 4.017 s
+#> Fitted in 3.833 s
#> Using 300, 100 iterations and 10 chains
#>
#> Variance model: Constant variance
@@ -682,28 +682,11 @@ using mmkin .
#> Dataset 10 A1 120 14.3 12.79238 1.50762 1.882 0.80111
#> Dataset 10 A1 120 12.1 12.79238 -0.69238 1.882 -0.36791
-# The following takes about 6 minutes
-f_saem_dfop_sfo_deSolve <- saem ( f_mmkin [ "DFOP-SFO" , ] , solution_type = "deSolve" ,
- nbiter.saemix = c ( 200 , 80 ) )
-#> DINTDY- T (=R1) illegal
-#> In above message, R1 = 70
-#>
-#> T not in interval TCUR - HU (= R1) to TCUR (=R2)
-#> In above message, R1 = 53.1042, R2 = 56.6326
-#>
-#> DINTDY- T (=R1) illegal
-#> In above message, R1 = 91
-#>
-#> T not in interval TCUR - HU (= R1) to TCUR (=R2)
-#> In above message, R1 = 53.1042, R2 = 56.6326
-#>
-#> DLSODA- Trouble in DINTDY. ITASK = I1, TOUT = R1
-#> In above message, I1 = 1
-#>
-#> In above message, R1 = 91
-#>
-#> Error in deSolve::lsoda(y = odeini, times = outtimes_deSolve, func = lsoda_func, :
-#> illegal input detected before taking any integration steps - see written message
+# The following took about 6 minutes and currently fails with
+# "Error in deSolve::lsoda(y = odeini, times = outtimes_deSolve, func = lsoda_func, :
+# illegal input detected before taking any integration steps - see written message"
+#f_saem_dfop_sfo_deSolve <- saem(f_mmkin["DFOP-SFO", ], solution_type = "deSolve",
+# nbiter.saemix = c(200, 80))
#anova(
# f_saem_dfop_sfo,
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