From 0b98c459c30a0629a728acf6b311de035c55fb64 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Wed, 18 Jul 2018 15:18:30 +0200 Subject: Correct references to the Rocke and Lorenzato model Rename 'sigma_rl' to 'sigma_twocomp' as the Rocke and Lorenzato model assumes lognormal distribution for large y. Rebuild static documentation. --- docs/articles/FOCUS_D.html | 12 +- docs/articles/FOCUS_L.html | 60 ++++---- docs/articles/FOCUS_Z.html | 4 +- docs/articles/compiled_models.html | 18 +-- docs/articles/index.html | 2 +- docs/articles/mkin.html | 4 +- docs/articles/twa.html | 4 +- docs/authors.html | 2 +- docs/index.html | 4 +- docs/news/index.html | 12 +- docs/reference/DFOP.solution.html | 2 +- docs/reference/Extract.mmkin.html | 18 +-- docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html | 2 +- docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html | 2 +- docs/reference/FOCUS_2006_HS_ref_A_to_F.html | 2 +- docs/reference/FOCUS_2006_SFO_ref_A_to_F.html | 2 +- docs/reference/FOCUS_2006_datasets.html | 2 +- docs/reference/FOMC.solution.html | 2 +- docs/reference/HS.solution.html | 2 +- docs/reference/IORE.solution.html | 4 +- docs/reference/SFO.solution.html | 2 +- docs/reference/SFORB.solution.html | 2 +- docs/reference/add_err.html | 2 +- docs/reference/endpoints.html | 2 +- docs/reference/geometric_mean.html | 2 +- docs/reference/ilr.html | 2 +- docs/reference/index.html | 6 +- docs/reference/max_twa_parent.html | 2 +- docs/reference/mccall81_245T.html | 12 +- docs/reference/mkin_long_to_wide.html | 2 +- docs/reference/mkin_wide_to_long.html | 2 +- docs/reference/mkinds.html | 2 +- docs/reference/mkinerrmin.html | 2 +- docs/reference/mkinfit.html | 23 +-- docs/reference/mkinmod.html | 2 +- docs/reference/mkinparplot.html | 2 +- docs/reference/mkinplot.html | 2 +- docs/reference/mkinpredict.html | 4 +- docs/reference/mkinresplot.html | 2 +- docs/reference/mkinsub.html | 2 +- docs/reference/mmkin.html | 2 +- docs/reference/plot.mkinfit.html | 2 +- docs/reference/plot.mmkin.html | 2 +- docs/reference/print.mkinds.html | 2 +- docs/reference/print.mkinmod.html | 2 +- docs/reference/schaefer07_complex_case.html | 2 +- docs/reference/sigma_rl.html | 2 +- docs/reference/sigma_twocomp.html | 203 +++++++++++++++++++++++++ docs/reference/summary.mkinfit.html | 12 +- docs/reference/synthetic_data_for_UBA.html | 12 +- docs/reference/test_data_from_UBA_2014.html | 2 +- docs/reference/transform_odeparms.html | 12 +- 52 files changed, 357 insertions(+), 135 deletions(-) create mode 100644 docs/reference/sigma_twocomp.html (limited to 'docs') diff --git a/docs/articles/FOCUS_D.html b/docs/articles/FOCUS_D.html index 8a1f51d1..630b1d02 100644 --- a/docs/articles/FOCUS_D.html +++ b/docs/articles/FOCUS_D.html @@ -29,7 +29,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -84,7 +84,7 @@

Example evaluation of FOCUS Example Dataset D

Johannes Ranke

-

2018-06-06

+

2018-07-18

@@ -161,9 +161,9 @@

A comprehensive report of the results is obtained using the summary method for mkinfit objects.

summary(fit)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:49 2018 
-## Date of summary: Wed Jun  6 01:21:50 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 14:52:30 2018 
+## Date of summary: Wed Jul 18 14:52:31 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent
@@ -171,7 +171,7 @@
 ## 
 ## Model predictions using solution type deSolve 
 ## 
-## Fitted with method Port using 153 model solutions performed in 0.633 s
+## Fitted with method Port using 153 model solutions performed in 0.604 s
 ## 
 ## Weighting: none
 ## 
diff --git a/docs/articles/FOCUS_L.html b/docs/articles/FOCUS_L.html
index fcd0719d..72c293b9 100644
--- a/docs/articles/FOCUS_L.html
+++ b/docs/articles/FOCUS_L.html
@@ -29,7 +29,7 @@
       
       
         mkin
-        0.9.47.1
+        0.9.47.2
       
     
 
@@ -84,7 +84,7 @@
       

Example evaluation of FOCUS Laboratory Data L1 to L3

Johannes Ranke

-

2018-06-06

+

2018-07-18

@@ -109,16 +109,16 @@ FOCUS_2006_L1_mkin <-
m.L1.SFO <- mkinfit("SFO", FOCUS_2006_L1_mkin, quiet = TRUE)
 summary(m.L1.SFO)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:52 2018 
-## Date of summary: Wed Jun  6 01:21:52 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:17 2018 
+## Date of summary: Wed Jul 18 15:16:17 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - k_parent_sink * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted with method Port using 37 model solutions performed in 0.094 s
+## Fitted with method Port using 37 model solutions performed in 0.081 s
 ## 
 ## Weighting: none
 ## 
@@ -200,16 +200,16 @@ FOCUS_2006_L1_mkin <- 

summary(m.L1.FOMC, data = FALSE)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:53 2018 
-## Date of summary: Wed Jun  6 01:21:53 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:19 2018 
+## Date of summary: Wed Jul 18 15:16:19 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted with method Port using 611 model solutions performed in 1.369 s
+## Fitted with method Port using 611 model solutions performed in 1.304 s
 ## 
 ## Weighting: none
 ## 
@@ -295,16 +295,16 @@ FOCUS_2006_L2_mkin <- 

summary(m.L2.FOMC, data = FALSE)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:54 2018 
-## Date of summary: Wed Jun  6 01:21:54 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:19 2018 
+## Date of summary: Wed Jul 18 15:16:19 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted with method Port using 81 model solutions performed in 0.173 s
+## Fitted with method Port using 81 model solutions performed in 0.175 s
 ## 
 ## Weighting: none
 ## 
@@ -366,9 +366,9 @@ FOCUS_2006_L2_mkin <- 

summary(m.L2.DFOP, data = FALSE)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:55 2018 
-## Date of summary: Wed Jun  6 01:21:55 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:20 2018 
+## Date of summary: Wed Jul 18 15:16:20 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) *
@@ -377,7 +377,7 @@ FOCUS_2006_L2_mkin <-  
summary(mm.L3[["DFOP", 1]])
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:56 2018 
-## Date of summary: Wed Jun  6 01:21:56 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:21 2018 
+## Date of summary: Wed Jul 18 15:16:21 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) *
@@ -469,7 +469,7 @@ mm.L3 <-  \(\chi^2\) error level of 3.3% as well as the plot suggest that the SFO model fits very well. The error level at which the \(\chi^2\) test passes is slightly lower for the FOMC model. However, the difference appears negligible.

summary(mm.L4[["SFO", 1]], data = FALSE)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:56 2018 
-## Date of summary: Wed Jun  6 01:21:57 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:22 2018 
+## Date of summary: Wed Jul 18 15:16:22 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - k_parent_sink * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted with method Port using 46 model solutions performed in 0.099 s
+## Fitted with method Port using 46 model solutions performed in 0.092 s
 ## 
 ## Weighting: none
 ## 
@@ -619,16 +619,16 @@ mm.L4 <- 
summary(mm.L4[["FOMC", 1]], data = FALSE)
## mkin version used for fitting:    0.9.47.1 
-## R version used for fitting:       3.5.0 
-## Date of fit:     Wed Jun  6 01:21:57 2018 
-## Date of summary: Wed Jun  6 01:21:57 2018 
+## R version used for fitting:       3.5.1 
+## Date of fit:     Wed Jul 18 15:16:22 2018 
+## Date of summary: Wed Jul 18 15:16:22 2018 
 ## 
 ## Equations:
 ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted with method Port using 66 model solutions performed in 0.146 s
+## Fitted with method Port using 66 model solutions performed in 0.137 s
 ## 
 ## Weighting: none
 ## 
diff --git a/docs/articles/FOCUS_Z.html b/docs/articles/FOCUS_Z.html
index 61425745..d8b9c961 100644
--- a/docs/articles/FOCUS_Z.html
+++ b/docs/articles/FOCUS_Z.html
@@ -29,7 +29,7 @@
       
       
         mkin
-        0.9.47.1
+        0.9.47.2
       
     
 
@@ -84,7 +84,7 @@
       

Example evaluation of FOCUS dataset Z

Johannes Ranke

-

2018-06-06

+

2018-07-18

diff --git a/docs/articles/compiled_models.html b/docs/articles/compiled_models.html index 379176bf..183c9658 100644 --- a/docs/articles/compiled_models.html +++ b/docs/articles/compiled_models.html @@ -29,7 +29,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -84,7 +84,7 @@

Performance benefit by using compiled model definitions in mkin

Johannes Ranke

-

2018-06-06

+

2018-07-18

@@ -125,14 +125,14 @@ SFO_SFO <-

@@ -156,14 +156,14 @@ SFO_SFO <- mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/articles/mkin.html b/docs/articles/mkin.html index 28186062..14a2f9b9 100644 --- a/docs/articles/mkin.html +++ b/docs/articles/mkin.html @@ -29,7 +29,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -84,7 +84,7 @@

Introduction to mkin

Johannes Ranke

-

2018-06-06

+

2018-07-18

diff --git a/docs/articles/twa.html b/docs/articles/twa.html index 53afcca3..0c5fe558 100644 --- a/docs/articles/twa.html +++ b/docs/articles/twa.html @@ -29,7 +29,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -84,7 +84,7 @@

Calculation of time weighted average concentrations with mkin

Johannes Ranke

-

2018-06-06

+

2018-07-18

diff --git a/docs/authors.html b/docs/authors.html index 492c3a18..b60e270c 100644 --- a/docs/authors.html +++ b/docs/authors.html @@ -58,7 +58,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/index.html b/docs/index.html index 2a5f5107..6796cf1f 100644 --- a/docs/index.html +++ b/docs/index.html @@ -36,7 +36,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -127,7 +127,7 @@
  • Summary and plotting functions. The summary of an mkinfit object is in fact a full report that should give enough information to be able to approximately reproduce the fit with other tools.
  • The chi-squared error level as defined in the FOCUS kinetics guidance (see below) is calculated for each observed variable.
  • Iteratively reweighted least squares fitting is implemented in a similar way as in KinGUII and CAKE (see below). Simply add the argument reweight.method = "obs" to your call to mkinfit and a separate variance componenent for each of the observed variables will be optimised in a second stage after the primary optimisation algorithm has converged.
  • -
  • Iterative reweighting is also possible using the two-component error model for analytical data of Rocke and Lorenzato using the argument reweight.method = "tc".
  • +
  • Iterative reweighting is also possible using a two-component error model for analytical data similar to the one proposed by Rocke and Lorenzato using the argument reweight.method = "tc".
  • When a metabolite decline phase is not described well by SFO kinetics, SFORB kinetics can be used for the metabolite.
  • diff --git a/docs/news/index.html b/docs/news/index.html index cc837f1e..7bfa82c4 100644 --- a/docs/news/index.html +++ b/docs/news/index.html @@ -58,7 +58,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -117,6 +117,15 @@ +
    +

    +mkin 0.9.47.2 Unreleased +

    +
      +
    • ‘sigma_twocomp’: Rename ‘sigma_rl’ to ‘sigma_twocomp’ as the Rocke and Lorenzato model assumes lognormal distribution for large y. Correct references to the Rocke and Lorenzato model accordingly.

    • +
    • ‘mkinfit’: Use 1.1 as starting value for N parameter of IORE models to obtain convergence in more difficult cases. Show parameter names when ‘trace_parms’ is ‘TRUE’.

    • +
    +

    mkin 0.9.47.1 (2018-02-06) 2018-02-06 @@ -630,6 +639,7 @@

    Contents

    diff --git a/docs/reference/Extract.mmkin.html b/docs/reference/Extract.mmkin.html index deb418c2..5bc23d98 100644 --- a/docs/reference/Extract.mmkin.html +++ b/docs/reference/Extract.mmkin.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2

    @@ -278,7 +278,7 @@ #> #> $time #> User System verstrichen -#> 0.179 0.000 0.184 +#> 0.167 0.000 0.168 #> #> $mkinmod #> <mkinmod> model generated with @@ -467,8 +467,8 @@ #> } #> return(mC) #> } -#> <bytecode: 0x55555b9b9d58> -#> <environment: 0x55555be59518> +#> <bytecode: 0x55555bcec700> +#> <environment: 0x55555bc44168> #> #> $cost_notrans #> function (P) @@ -490,8 +490,8 @@ #> scaleVar = scaleVar) #> return(mC) #> } -#> <bytecode: 0x55555c2673f8> -#> <environment: 0x55555be59518> +#> <bytecode: 0x55555c9d13a8> +#> <environment: 0x55555bc44168> #> #> $hessian_notrans #> parent_0 k_parent_sink @@ -558,13 +558,13 @@ #> 99.17407 #> #> $date -#> [1] "Wed Jun 6 01:21:24 2018" +#> [1] "Wed Jul 18 15:15:52 2018" #> #> $version -#> [1] "0.9.47.1" +#> [1] "0.9.47.2" #> #> $Rversion -#> [1] "3.5.0" +#> [1] "3.5.1" #> #> attr(,"class") #> [1] "mkinfit" "modFit" diff --git a/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html b/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html index 78caf48d..6888c0ba 100644 --- a/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html +++ b/docs/reference/FOCUS_2006_DFOP_ref_A_to_B.html @@ -65,7 +65,7 @@ in this fit." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html b/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html index c854c11c..624f3908 100644 --- a/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html +++ b/docs/reference/FOCUS_2006_FOMC_ref_A_to_F.html @@ -65,7 +65,7 @@ in this fit." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/FOCUS_2006_HS_ref_A_to_F.html b/docs/reference/FOCUS_2006_HS_ref_A_to_F.html index 89ee9ae9..c089e5e7 100644 --- a/docs/reference/FOCUS_2006_HS_ref_A_to_F.html +++ b/docs/reference/FOCUS_2006_HS_ref_A_to_F.html @@ -65,7 +65,7 @@ in this fit." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html b/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html index 182c7003..e6846a38 100644 --- a/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html +++ b/docs/reference/FOCUS_2006_SFO_ref_A_to_F.html @@ -65,7 +65,7 @@ in this fit." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/FOCUS_2006_datasets.html b/docs/reference/FOCUS_2006_datasets.html index aa84e14b..42ff6926 100644 --- a/docs/reference/FOCUS_2006_datasets.html +++ b/docs/reference/FOCUS_2006_datasets.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/FOMC.solution.html b/docs/reference/FOMC.solution.html index 4b8f1c92..9f7db6c1 100644 --- a/docs/reference/FOMC.solution.html +++ b/docs/reference/FOMC.solution.html @@ -65,7 +65,7 @@ The form given here differs slightly from the original reference by Gustafson mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/HS.solution.html b/docs/reference/HS.solution.html index d06a839e..87ee2d20 100644 --- a/docs/reference/HS.solution.html +++ b/docs/reference/HS.solution.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/IORE.solution.html b/docs/reference/IORE.solution.html index c037a8d2..18c8a751 100644 --- a/docs/reference/IORE.solution.html +++ b/docs/reference/IORE.solution.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -178,7 +178,7 @@ print(data.frame(coef(fit.fomc), coef(fit.iore), coef(fit.iore.deS), row.names = paste("model par", 1:3)))
    #> coef.fit.fomc. coef.fit.iore. coef.fit.iore.deS. -#> model par 1 85.87489063 85.874891 85.874890 +#> model par 1 85.87489063 85.874890 85.874890 #> model par 2 0.05192238 -4.826631 -4.826631 #> model par 3 0.65096665 1.949403 1.949403
    print(rbind(fomc = endpoints(fit.fomc)$distimes, iore = endpoints(fit.iore)$distimes, iore.deS = endpoints(fit.iore)$distimes))
    #> DT50 DT90 DT50back diff --git a/docs/reference/SFO.solution.html b/docs/reference/SFO.solution.html index 32ef9f29..ac26f950 100644 --- a/docs/reference/SFO.solution.html +++ b/docs/reference/SFO.solution.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2
    diff --git a/docs/reference/SFORB.solution.html b/docs/reference/SFORB.solution.html index aee32558..bb782104 100644 --- a/docs/reference/SFORB.solution.html +++ b/docs/reference/SFORB.solution.html @@ -65,7 +65,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/add_err.html b/docs/reference/add_err.html index 063234b3..9d71c18c 100644 --- a/docs/reference/add_err.html +++ b/docs/reference/add_err.html @@ -63,7 +63,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/endpoints.html b/docs/reference/endpoints.html index b10998fb..46cb10e1 100644 --- a/docs/reference/endpoints.html +++ b/docs/reference/endpoints.html @@ -64,7 +64,7 @@ with the advantage that the SFORB model can also be used for metabolites." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/geometric_mean.html b/docs/reference/geometric_mean.html index 90b6fd9d..091e65ea 100644 --- a/docs/reference/geometric_mean.html +++ b/docs/reference/geometric_mean.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/ilr.html b/docs/reference/ilr.html index 8f337595..34edfc08 100644 --- a/docs/reference/ilr.html +++ b/docs/reference/ilr.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/index.html b/docs/reference/index.html index 5785b5aa..d9705ce3 100644 --- a/docs/reference/index.html +++ b/docs/reference/index.html @@ -58,7 +58,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -352,9 +352,9 @@ -

    sigma_rl()

    +

    sigma_twocomp()

    -

    Two component error model of Rocke and Lorenzato

    +

    Two component error model

    diff --git a/docs/reference/max_twa_parent.html b/docs/reference/max_twa_parent.html index 7b3ef8ea..447d9fda 100644 --- a/docs/reference/max_twa_parent.html +++ b/docs/reference/max_twa_parent.html @@ -65,7 +65,7 @@ guidance." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html index 3326a225..aacdec88 100644 --- a/docs/reference/mccall81_245T.html +++ b/docs/reference/mccall81_245T.html @@ -63,7 +63,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -164,10 +164,10 @@ fit.2 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), parms.ini = c(k_phenol_sink = 0), fixed_parms = "k_phenol_sink", quiet = TRUE) - summary(fit.2, data = FALSE)
    #> mkin version used for fitting: 0.9.47.1 -#> R version used for fitting: 3.5.0 -#> Date of fit: Wed Jun 6 01:21:34 2018 -#> Date of summary: Wed Jun 6 01:21:34 2018 + summary(fit.2, data = FALSE)
    #> mkin version used for fitting: 0.9.47.2 +#> R version used for fitting: 3.5.1 +#> Date of fit: Wed Jul 18 15:16:02 2018 +#> Date of summary: Wed Jul 18 15:16:02 2018 #> #> Equations: #> d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245 @@ -177,7 +177,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 246 model solutions performed in 1.452 s +#> Fitted with method Port using 246 model solutions performed in 1.416 s #> #> Weighting: none #> diff --git a/docs/reference/mkin_long_to_wide.html b/docs/reference/mkin_long_to_wide.html index 7f4431f5..2bf67d39 100644 --- a/docs/reference/mkin_long_to_wide.html +++ b/docs/reference/mkin_long_to_wide.html @@ -63,7 +63,7 @@ mkin - 0.9.47.1 + 0.9.47.2
    diff --git a/docs/reference/mkin_wide_to_long.html b/docs/reference/mkin_wide_to_long.html index d52f582b..3e0f10f7 100644 --- a/docs/reference/mkin_wide_to_long.html +++ b/docs/reference/mkin_wide_to_long.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mkinds.html b/docs/reference/mkinds.html index 43cd51f7..3f4a84ec 100644 --- a/docs/reference/mkinds.html +++ b/docs/reference/mkinds.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mkinerrmin.html b/docs/reference/mkinerrmin.html index e6fd8807..44fc1e51 100644 --- a/docs/reference/mkinerrmin.html +++ b/docs/reference/mkinerrmin.html @@ -62,7 +62,7 @@ chi-squared test as defined in the FOCUS kinetics report from 2006." /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mkinfit.html b/docs/reference/mkinfit.html index d0b54098..9e59c7e6 100644 --- a/docs/reference/mkinfit.html +++ b/docs/reference/mkinfit.html @@ -71,7 +71,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -367,11 +367,14 @@ reweight.tol or up to the maximum number of iterations specified by reweight.max.iter. The second reweighting method is called "tc" (two-component error model). - When using this method, the two components of the error model according - to Rocke and Lorenzato (1995) are estimated from the fit and the resulting + When using this method, the two components an error model similar to + Rocke and Lorenzato (1995) are estimated from the fit and the resulting variances are used for weighting the residuals in each iteration until convergence of these components or up to the maximum number of iterations - specified.

    + specified. Note that this method deviates from the model by Rocke and + Lorenzato, as their model implies that the errors follow a lognormal + distribution for large values, not a normal distribution as assumed by this + method.

    reweight.tol @@ -427,17 +430,17 @@

    Examples

    # Use shorthand notation for parent only degradation fit <- mkinfit("FOMC", FOCUS_2006_C, quiet = TRUE) -summary(fit)
    #> mkin version used for fitting: 0.9.47.1 -#> R version used for fitting: 3.5.0 -#> Date of fit: Wed Jun 6 01:21:36 2018 -#> Date of summary: Wed Jun 6 01:21:36 2018 +summary(fit)
    #> mkin version used for fitting: 0.9.47.2 +#> R version used for fitting: 3.5.1 +#> Date of fit: Wed Jul 18 15:16:04 2018 +#> Date of summary: Wed Jul 18 15:16:04 2018 #> #> Equations: #> d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent #> #> Model predictions using solution type analytical #> -#> Fitted with method Port using 64 model solutions performed in 0.143 s +#> Fitted with method Port using 64 model solutions performed in 0.134 s #> #> Weighting: none #> @@ -506,7 +509,7 @@ m1 = mkinsub("SFO"))
    #> Successfully compiled differential equation model from auto-generated C code.
    # Fit the model to the FOCUS example dataset D using defaults print(system.time(fit <- mkinfit(SFO_SFO, FOCUS_2006_D, solution_type = "eigen", quiet = TRUE)))
    #> User System verstrichen -#> 0.927 0.000 0.929
    coef(fit)
    #> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink +#> 0.863 0.000 0.864
    coef(fit)
    #> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink #> 99.59848 -3.03822 -2.98030 -5.24750
    #> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 diff --git a/docs/reference/mkinmod.html b/docs/reference/mkinmod.html index 04050367..a9c6bb26 100644 --- a/docs/reference/mkinmod.html +++ b/docs/reference/mkinmod.html @@ -66,7 +66,7 @@ For the definition of model types and their parameters, the equations given mkin - 0.9.47.1 + 0.9.47.2
    diff --git a/docs/reference/mkinparplot.html b/docs/reference/mkinparplot.html index 5a843c0e..33eeefbd 100644 --- a/docs/reference/mkinparplot.html +++ b/docs/reference/mkinparplot.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mkinplot.html b/docs/reference/mkinplot.html index 3a55ceae..71437181 100644 --- a/docs/reference/mkinplot.html +++ b/docs/reference/mkinplot.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mkinpredict.html b/docs/reference/mkinpredict.html index 946e0dfc..d5357ef6 100644 --- a/docs/reference/mkinpredict.html +++ b/docs/reference/mkinpredict.html @@ -63,7 +63,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -321,7 +321,7 @@ c(parent = 100, m1 = 0), seq(0, 20, by = 0.1), solution_type = "eigen")[201,]))
    #> time parent m1 #> 201 20 4.978707 27.46227
    #> User System verstrichen -#> 0.004 0.000 0.004
    system.time( +#> 0.003 0.000 0.003
    system.time( print(mkinpredict(SFO_SFO, c(k_parent_m1 = 0.05, k_parent_sink = 0.1, k_m1_sink = 0.01), c(parent = 100, m1 = 0), seq(0, 20, by = 0.1), solution_type = "deSolve")[201,]))
    #> time parent m1 diff --git a/docs/reference/mkinresplot.html b/docs/reference/mkinresplot.html index c288bf7c..e73b4905 100644 --- a/docs/reference/mkinresplot.html +++ b/docs/reference/mkinresplot.html @@ -64,7 +64,7 @@ mkin - 0.9.47.1 + 0.9.47.2
    diff --git a/docs/reference/mkinsub.html b/docs/reference/mkinsub.html index 9f98a077..85345135 100644 --- a/docs/reference/mkinsub.html +++ b/docs/reference/mkinsub.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/mmkin.html b/docs/reference/mmkin.html index 74b6adad..2a060628 100644 --- a/docs/reference/mmkin.html +++ b/docs/reference/mmkin.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/plot.mkinfit.html b/docs/reference/plot.mkinfit.html index 525a8453..07fc4854 100644 --- a/docs/reference/plot.mkinfit.html +++ b/docs/reference/plot.mkinfit.html @@ -66,7 +66,7 @@ If the current plot device is a tikz device, mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/plot.mmkin.html b/docs/reference/plot.mmkin.html index a554a489..829105bd 100644 --- a/docs/reference/plot.mmkin.html +++ b/docs/reference/plot.mmkin.html @@ -65,7 +65,7 @@ If the current plot device is a tikz device, mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/print.mkinds.html b/docs/reference/print.mkinds.html index ade048f0..70c4f768 100644 --- a/docs/reference/print.mkinds.html +++ b/docs/reference/print.mkinds.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/print.mkinmod.html b/docs/reference/print.mkinmod.html index 64d3a03c..141dd1c9 100644 --- a/docs/reference/print.mkinmod.html +++ b/docs/reference/print.mkinmod.html @@ -61,7 +61,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/schaefer07_complex_case.html b/docs/reference/schaefer07_complex_case.html index 06b3c049..18f3b78f 100644 --- a/docs/reference/schaefer07_complex_case.html +++ b/docs/reference/schaefer07_complex_case.html @@ -63,7 +63,7 @@ mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/sigma_rl.html b/docs/reference/sigma_rl.html index bb9fd396..c8fc3bf9 100644 --- a/docs/reference/sigma_rl.html +++ b/docs/reference/sigma_rl.html @@ -63,7 +63,7 @@ $$\sigma = \sqrt{ \sigma_{low}^2 + y^2 * {rsd}_{high}^2}$$" /> mkin - 0.9.47.1 + 0.9.47.2 diff --git a/docs/reference/sigma_twocomp.html b/docs/reference/sigma_twocomp.html new file mode 100644 index 00000000..8bf1d5f6 --- /dev/null +++ b/docs/reference/sigma_twocomp.html @@ -0,0 +1,203 @@ + + + + + + + + +Two component error model — sigma_twocomp • mkin + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    +
    + + + +
    + +
    +
    + + +
    + +

    Function describing the standard deviation of the measurement error + in dependence of the measured value \(y\):

    +

    $$\sigma = \sqrt{ \sigma_{low}^2 + y^2 * {rsd}_{high}^2}$$

    +

    This is the error model used for example by Werner et al. (1978). The model + proposed by Rocke and Lorenzato (1995) can be written in this form as well, + but assumes approximate lognormal distribution of errors for high values of y.

    + +
    + +
    sigma_twocomp(y, sigma_low, rsd_high)
    + +

    Arguments

    + + + + + + + + + + + + + + +
    y

    The magnitude of the observed value

    sigma_low

    The asymptotic minimum of the standard deviation for low observed values

    rsd_high

    The coefficient describing the increase of the standard deviation with + the magnitude of the observed value

    + +

    Value

    + +

    The standard deviation of the response variable.

    + +

    References

    + +

    Werner, Mario, Brooks, Samuel H., and Knott, Lancaster B. (1978) + Additive, Multiplicative, and Mixed Analytical Errors. Clinical Chemistry + 24(11), 1895-1898.

    +

    Rocke, David M. and Lorenzato, Stefan (1995) A two-component model for + measurement error in analytical chemistry. Technometrics 37(2), 176-184.

    + + +
    + +
    + +
    + + +
    +

    Site built with pkgdown.

    +
    + +
    +
    + + + + + + diff --git a/docs/reference/summary.mkinfit.html b/docs/reference/summary.mkinfit.html index c8919f1c..4d9c511c 100644 --- a/docs/reference/summary.mkinfit.html +++ b/docs/reference/summary.mkinfit.html @@ -64,7 +64,7 @@ mkin - 0.9.47.1 + 0.9.47.2 @@ -204,17 +204,17 @@

    Examples

    -
    summary(mkinfit(mkinmod(parent = mkinsub("SFO")), FOCUS_2006_A, quiet = TRUE))
    #> mkin version used for fitting: 0.9.47.1 -#> R version used for fitting: 3.5.0 -#> Date of fit: Wed Jun 6 01:21:46 2018 -#> Date of summary: Wed Jun 6 01:21:46 2018 +
    summary(mkinfit(mkinmod(parent = mkinsub("SFO")), FOCUS_2006_A, quiet = TRUE))
    #> mkin version used for fitting: 0.9.47.2 +#> R version used for fitting: 3.5.1 +#> Date of fit: Wed Jul 18 15:16:13 2018 +#> Date of summary: Wed Jul 18 15:16:13 2018 #> #> Equations: #> d_parent/dt = - k_parent_sink * parent #> #> Model predictions using solution type analytical #> -#> Fitted with method Port using 35 model solutions performed in 0.075 s +#> Fitted with method Port using 35 model solutions performed in 0.073 s #> #> Weighting: none #> diff --git a/docs/reference/synthetic_data_for_UBA.html b/docs/reference/synthetic_data_for_UBA.html index 6e0ac227..9d9404e5 100644 --- a/docs/reference/synthetic_data_for_UBA.html +++ b/docs/reference/synthetic_data_for_UBA.html @@ -39,7 +39,10 @@ Variance component 'a' is based on a normal distribution with standard deviation Variance component 'b' is also based on a normal distribution, but with a standard deviation of 7. Variance component 'c' is based on the error model from Rocke and Lorenzato (1995), with the minimum standard deviation (for small y values) of 0.5, and a proportionality constant of 0.07 - for the increase of the standard deviation with y. + for the increase of the standard deviation with y. Note that this is a simplified version + of the error model proposed by Rocke and Lorenzato (1995), as in their model the error of the + measured values approximates lognormal distribution for high values, whereas we are using + normally distributed error components all along. Initial concentrations for metabolites and all values where adding the variance component resulted in a value below the assumed limit of detection of 0.1 were set to NA. As an example, the first dataset has the title SFO_lin_a and is based on the SFO model @@ -73,7 +76,7 @@ Compare also the code in the example section to see the degradation models." /> mkin - 0.9.47.1 + 0.9.47.2
    @@ -142,7 +145,10 @@ Compare also the code in the example section to see the degradation models." /> Variance component 'b' is also based on a normal distribution, but with a standard deviation of 7. Variance component 'c' is based on the error model from Rocke and Lorenzato (1995), with the minimum standard deviation (for small y values) of 0.5, and a proportionality constant of 0.07 - for the increase of the standard deviation with y.

    + for the increase of the standard deviation with y. Note that this is a simplified version + of the error model proposed by Rocke and Lorenzato (1995), as in their model the error of the + measured values approximates lognormal distribution for high values, whereas we are using + normally distributed error components all along.

    Initial concentrations for metabolites and all values where adding the variance component resulted in a value below the assumed limit of detection of 0.1 were set to NA.

    As an example, the first dataset has the title SFO_lin_a and is based on the SFO model diff --git a/docs/reference/test_data_from_UBA_2014.html b/docs/reference/test_data_from_UBA_2014.html index 090b0c22..5b683283 100644 --- a/docs/reference/test_data_from_UBA_2014.html +++ b/docs/reference/test_data_from_UBA_2014.html @@ -62,7 +62,7 @@ mkin - 0.9.47.1 + 0.9.47.2

    diff --git a/docs/reference/transform_odeparms.html b/docs/reference/transform_odeparms.html index 3adb3a10..a2f7a338 100644 --- a/docs/reference/transform_odeparms.html +++ b/docs/reference/transform_odeparms.html @@ -69,7 +69,7 @@ The transformation of sets of formation fractions is fragile, as it supposes mkin - 0.9.47.1 + 0.9.47.2 @@ -198,10 +198,10 @@ The transformation of sets of formation fractions is fragile, as it supposes parent = list(type = "SFO", to = "m1", sink = TRUE), m1 = list(type = "SFO"))
    #> Successfully compiled differential equation model from auto-generated C code.
    # Fit the model to the FOCUS example dataset D using defaults fit <- mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE) -summary(fit, data=FALSE) # See transformed and backtransformed parameters
    #> mkin version used for fitting: 0.9.47.1 -#> R version used for fitting: 3.5.0 -#> Date of fit: Wed Jun 6 01:21:47 2018 -#> Date of summary: Wed Jun 6 01:21:47 2018 +summary(fit, data=FALSE) # See transformed and backtransformed parameters
    #> mkin version used for fitting: 0.9.47.2 +#> R version used for fitting: 3.5.1 +#> Date of fit: Wed Jul 18 15:16:15 2018 +#> Date of summary: Wed Jul 18 15:16:15 2018 #> #> Equations: #> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent @@ -209,7 +209,7 @@ The transformation of sets of formation fractions is fragile, as it supposes #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 153 model solutions performed in 0.628 s +#> Fitted with method Port using 153 model solutions performed in 0.639 s #> #> Weighting: none #> -- cgit v1.2.1