Example datasets from the NAFTA guidance published 2015

Add the function ‘logLik.mkinfit’ which makes it possible to calculate an AIC for mkinfit objects
‘tests/testthat/test_irls.R’: Test if the components of the error model used to generate the data can be reproduced with moderate accuracy
Add the function ‘CAKE_export’ to facilitate cross-checking of results
Implement the logistic model (only tested for parent fits)
‘nafta’: Add evaluations according to the NAFTA guidance

@@ -676,7 +677,7 @@

0.9.48.1
0.9.48.1
0.9.47.5
0.9.47.3
0.9.47.2

Example datasets from the NAFTA guidance published 2015 — NAFTA_2015_datasets • mkin

+ + + +

+ +

+ + +

+ +

Data taken from US EPA (2015), p. 23.

+ +

NAFTA_2015_datasets

+ +

Format

+ +

1 dataset with observations on the following variables.

name: a factor containing the name of the observed variable
time: a numeric vector containing time points
value: a numeric vector containing concentrations

+ +

Source

+ +

NAFTA (2011) Guidance for evaluating and calculating degradation kinetics + in environmental media. NAFTA Technical Working Group on Pesticides + https://www.epa.gov/pesticide-science-and-assessing-pesticide-risks/guidance-evaluating-and-calculating-degradation + accessed 2019-02-22

US EPA (2015) Standard Operating Procedure for Using the NAFTA Guidance to + Calculate Representative Half-life Values and Characterizing Pesticide + Degradation + https://www.epa.gov/pesticide-science-and-assessing-pesticide-risks/standard-operating-procedure-using-nafta-guidance

+ + +

Examples

  nafta_evaluation <- nafta(MRID_555555)
#> The SFO model is rejected as S_SFO is equal or higher than the critical value S_c
#> The representative half-life of the IORE model is longer than the one corresponding to the terminal degradation rate found with the DFOP model.
#> The reprentative half-life obtained from the DFOP model may be used
  print(nafta_evaluation)
#> Parameters:
+#> $SFO
+#>                   Estimate       Pr(>t)        Lower        Upper
+#> parent_0      83.755751519 8.076390e-15 76.928220975 90.583282063
+#> k_parent_sink  0.001703321 7.452357e-05  0.001108568  0.002617164
+#> 
+#> $IORE
+#>                         Estimate Pr(>t)        Lower        Upper
+#> parent_0            9.685291e+01     NA 8.752855e+01 1.061773e+02
+#> k__iore_parent_sink 8.403374e-14     NA 1.092054e-19 6.466412e-08
+#> N_parent            6.684458e+00     NA 3.538511e+00 9.830405e+00
+#> 
+#> $DFOP
+#>              Estimate       Pr(>t)        Lower        Upper
+#> parent_0 9.755655e+01 4.439930e-13 8.884447e+01 1.062686e+02
+#> k1       4.240633e-02 3.554769e-02 1.414189e-02 1.271610e-01
+#> k2       8.237928e-04 2.060933e-02 3.172784e-04 2.138925e-03
+#> g        2.881037e-01 1.313715e-04 1.783967e-01 4.299694e-01
+#> 
+#> 
+#> DTx values:
+#>      DT50    DT90 DT50_rep
+#> SFO   407    1352      407
+#> IORE  541 5192066  1562968
+#> DFOP  429    2383      841
+#> 
+#> Representative half-life:
+#> [1] 841.4096
  plot(nafta_evaluation)

+ +

+ + +

anisole

list

type

"SFO"

#> Successfully compiled differential equation model from auto-generated C code.

fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE) summary(fit.1, data = FALSE)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:49:48 2019 -#> Date of summary: Fri Feb 22 09:49:48 2019 +#> Date of fit: Fri Feb 22 20:46:54 2019 +#> Date of summary: Fri Feb 22 20:46:54 2019 #> #> Equations: #> d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245 @@ -171,7 +171,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 574 model solutions performed in 3.837 s +#> Fitted with method Port using 574 model solutions performed in 4.461 s #> #> Weighting: none #> @@ -249,8 +249,8 @@ fixed_parms = "k_phenol_sink", quiet = TRUE) summary(fit.2, data = FALSE)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:49:50 2019 -#> Date of summary: Fri Feb 22 09:49:50 2019 +#> Date of fit: Fri Feb 22 20:46:56 2019 +#> Date of summary: Fri Feb 22 20:46:56 2019 #> #> Equations: #> d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245 @@ -260,7 +260,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 246 model solutions performed in 1.611 s +#> Fitted with method Port using 246 model solutions performed in 1.709 s #> #> Weighting: none #> diff --git a/docs/reference/mkinfit.html b/docs/reference/mkinfit.html index addb23e5..dfdddb25 100644 --- a/docs/reference/mkinfit.html +++ b/docs/reference/mkinfit.html @@ -438,15 +438,15 @@ fit <- mkinfit("FOMC", FOCUS_2006_C, quiet = TRUE) summary(fit)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:49:53 2019 -#> Date of summary: Fri Feb 22 09:49:53 2019 +#> Date of fit: Fri Feb 22 20:46:59 2019 +#> Date of summary: Fri Feb 22 20:46:59 2019 #> #> 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 0.159 s +#> Fitted with method Port using 64 model solutions performed in 0.185 s #> #> Weighting: none #> @@ -515,7 +515,7 @@ 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 -#> 1.015 0.000 1.016

coef(fit)

#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink +#> 1.071 0.000 1.072

coef(fit)

#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink #> 99.59848 -3.03822 -2.98030 -5.24750

endpoints(fit)

#> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 @@ -590,7 +590,7 @@ #> Model cost at call 146 : 371.2134 #> Optimisation by method Port successfully terminated. #> User System verstrichen -#> 0.821 0.000 0.822

coef(fit.deSolve)

#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink +#> 0.852 0.000 0.852

coef(fit.deSolve)

#> parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink #> 99.59848 -3.03822 -2.98030 -5.24750

endpoints(fit.deSolve)

#> $ff #> parent_sink parent_m1 m1_sink #> 0.485524 0.514476 1.000000 @@ -628,8 +628,8 @@ m1 = mkinsub("SFO"), use_of_ff = "max")

#> Successfully compiled differential equation model from auto-generated C code.

f.noweight <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, quiet = TRUE) summary(f.noweight)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:50:05 2019 -#> Date of summary: Fri Feb 22 09:50:05 2019 +#> Date of fit: Fri Feb 22 20:47:11 2019 +#> Date of summary: Fri Feb 22 20:47:11 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -637,7 +637,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 186 model solutions performed in 0.853 s +#> Fitted with method Port using 186 model solutions performed in 0.864 s #> #> Weighting: none #> @@ -745,8 +745,8 @@ #> 120 m1 33.31 28.78984 4.520e+00

f.irls <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, reweight.method = "obs", quiet = TRUE) summary(f.irls)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:50:07 2019 -#> Date of summary: Fri Feb 22 09:50:07 2019 +#> Date of fit: Fri Feb 22 20:47:14 2019 +#> Date of summary: Fri Feb 22 20:47:14 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -754,7 +754,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 551 model solutions performed in 2.535 s +#> Fitted with method Port using 551 model solutions performed in 2.584 s #> #> Weighting: none #> @@ -867,8 +867,8 @@ #> 120 m1 33.31 28.80898 4.501e+00 2.722

f.w.mean <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, weight = "mean", quiet = TRUE) summary(f.w.mean)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:50:08 2019 -#> Date of summary: Fri Feb 22 09:50:08 2019 +#> Date of fit: Fri Feb 22 20:47:15 2019 +#> Date of summary: Fri Feb 22 20:47:15 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -876,7 +876,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 155 model solutions performed in 0.717 s +#> Fitted with method Port using 155 model solutions performed in 0.716 s #> #> Weighting: mean #> @@ -985,8 +985,8 @@ quiet = TRUE) summary(f.w.value)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:50:09 2019 -#> Date of summary: Fri Feb 22 09:50:09 2019 +#> Date of fit: Fri Feb 22 20:47:16 2019 +#> Date of summary: Fri Feb 22 20:47:16 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -994,7 +994,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 174 model solutions performed in 0.796 s +#> Fitted with method Port using 174 model solutions performed in 0.83 s #> #> Weighting: manual #> @@ -1105,8 +1105,8 @@ f.w.man <- mkinfit(SFO_SFO.ff, dw, err = "err.man", quiet = TRUE) summary(f.w.man)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:50:11 2019 -#> Date of summary: Fri Feb 22 09:50:11 2019 +#> Date of fit: Fri Feb 22 20:47:17 2019 +#> Date of summary: Fri Feb 22 20:47:17 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -1114,7 +1114,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 270 model solutions performed in 1.325 s +#> Fitted with method Port using 270 model solutions performed in 1.286 s #> #> Weighting: manual #> @@ -1223,8 +1223,8 @@ reweight.method = "obs") summary(f.w.man.irls)

#> mkin version used for fitting: 0.9.48.1 #> R version used for fitting: 3.5.2 -#> Date of fit: Fri Feb 22 09:50:14 2019 -#> Date of summary: Fri Feb 22 09:50:14 2019 +#> Date of fit: Fri Feb 22 20:47:21 2019 +#> Date of summary: Fri Feb 22 20:47:21 2019 #> #> Equations: #> d_parent/dt = - k_parent * parent @@ -1232,7 +1232,7 @@ #> #> Model predictions using solution type deSolve #> -#> Fitted with method Port using 692 model solutions performed in 3.303 s +#> Fitted with method Port using 692 model solutions performed in 3.38 s #> #> Weighting: manual #> diff --git a/docs/reference/mkinmod.html b/docs/reference/mkinmod.html index b2f290d1..64fba5e5 100644 --- a/docs/reference/mkinmod.html +++ b/docs/reference/mkinmod.html @@ -231,7 +231,7 @@ For the definition of model types and their parameters, the equations given SFO_SFO <- mkinmod( parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO"), verbose = TRUE)

#> Compilation argument: -#> /usr/lib/R/bin/R CMD SHLIB file4d9c2c394c1.c 2> file4d9c2c394c1.c.err.txt +#> /usr/lib/R/bin/R CMD SHLIB file622753352edd.c 2> file622753352edd.c.err.txt #> Program source: #> 1: #include <R.h> #> 2: diff --git a/docs/reference/mkinpredict.html b/docs/reference/mkinpredict.html index 6f789fa4..2b4c33aa 100644 --- a/docs/reference/mkinpredict.html +++ b/docs/reference/mkinpredict.html @@ -325,17 +325,17 @@ 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 -#> 0.003 0.000 0.003

system.time( +#> 0.004 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 #> 201 20 4.978707 27.46227

#> User System verstrichen -#> 0.001 0.000 0.002

system.time( +#> 0.002 0.000 0.002

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", use_compiled = FALSE)[201,]))

#> time parent m1 #> 201 20 4.978707 27.46227

#> User System verstrichen -#> 0.042 0.000 0.042

+#> 0.039 0.000 0.040

# Predict from a fitted model f <- mkinfit(SFO_SFO, FOCUS_2006_C)

#> Model cost at call 1 : 552.5739 #> Model cost at call 3 : 552.5739 diff --git a/docs/reference/mmkin.html b/docs/reference/mmkin.html index 73a25ef2..71ec89e8 100644 --- a/docs/reference/mmkin.html +++ b/docs/reference/mmkin.html @@ -191,8 +191,8 @@ time_1 <- system.time(fits.4 <- mmkin(models, datasets, cores = 1, quiet = TRUE)) time_default

#> User System verstrichen -#> 0.040 0.047 7.314

time_1

#> User System verstrichen -#> 22.751 0.000 22.766

+#> 0.052 0.044 7.383

time_1

#> User System verstrichen +#> 23.652 0.004 23.672

endpoints(fits.0[["SFO_lin", 2]])

#> $ff #> parent_M1 parent_sink M1_M2 M1_sink #> 0.7340480 0.2659520 0.7505686 0.2494314 diff --git a/docs/reference/nafta-1.png b/docs/reference/nafta-1.png new file mode 100644 index 00000000..c4f9f048 Binary files /dev/null and b/docs/reference/nafta-1.png differ diff --git a/docs/reference/nafta.html b/docs/reference/nafta.html new file mode 100644 index 00000000..c74c3939 --- /dev/null +++ b/docs/reference/nafta.html @@ -0,0 +1,239 @@ + + + + + + + + +Evaluate parent kinetics using the NAFTA guidance — nafta • mkin + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

+ + + +

+ +

+ + +

+ +

The function fits the SFO, IORE and DFOP models using + mmkin and returns an object of class + nafta that has methods for printing and plotting.

+ +

nafta(ds, title = NA, quiet = FALSE)

+ +

Arguments

+ + + + + + + + + + + + + + +

ds	A dataframe that must contain one variable called "time" with the time + values specified by the `time` argument, one column called "name" with + the grouping of the observed values, and finally one column of observed + values called "value".
title	Optional title of the dataset
quiet	Should the evaluation text be shown?

+ +

Value

+ +

An list of class nafta. The list element named "mmkin" is the + mmkin object containing the fits of the three models. + The list element named "title" contains the title of the dataset used. + The list element "data" contains the dataset used in the fits.

+ +

Source

+ +

+ + +

Examples

  nafta_evaluation <- nafta(MRID_555555)
#> The SFO model is rejected as S_SFO is equal or higher than the critical value S_c
#> The representative half-life of the IORE model is longer than the one corresponding to the terminal degradation rate found with the DFOP model.
#> The reprentative half-life obtained from the DFOP model may be used
  print(nafta_evaluation)
#> Parameters:
+#> $SFO
+#>                   Estimate       Pr(>t)        Lower        Upper
+#> parent_0      83.755751519 8.076390e-15 76.928220975 90.583282063
+#> k_parent_sink  0.001703321 7.452357e-05  0.001108568  0.002617164
+#> 
+#> $IORE
+#>                         Estimate Pr(>t)        Lower        Upper
+#> parent_0            9.685291e+01     NA 8.752855e+01 1.061773e+02
+#> k__iore_parent_sink 8.403374e-14     NA 1.092054e-19 6.466412e-08
+#> N_parent            6.684458e+00     NA 3.538511e+00 9.830405e+00
+#> 
+#> $DFOP
+#>              Estimate       Pr(>t)        Lower        Upper
+#> parent_0 9.755655e+01 4.439930e-13 8.884447e+01 1.062686e+02
+#> k1       4.240633e-02 3.554769e-02 1.414189e-02 1.271610e-01
+#> k2       8.237928e-04 2.060933e-02 3.172784e-04 2.138925e-03
+#> g        2.881037e-01 1.313715e-04 1.783967e-01 4.299694e-01
+#> 
+#> 
+#> DTx values:
+#>      DT50    DT90 DT50_rep
+#> SFO   407    1352      407
+#> IORE  541 5192066  1562968
+#> DFOP  429    2383      841
+#> 
+#> Representative half-life:
+#> [1] 841.4096
  plot(nafta_evaluation)

+ +

+ + +

+ + + + + + diff --git a/docs/reference/plot.nafta.html b/docs/reference/plot.nafta.html new file mode 100644 index 00000000..ccc98b23 --- /dev/null +++ b/docs/reference/plot.nafta.html @@ -0,0 +1,190 @@ + + + + + + + + +Plot the results of the three models used in the NAFTA scheme — plot.nafta • mkin + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

+ + + +

+ +

+ + +

+ +

Calls plot.mmkin.

+ +

# S3 method for nafta
+plot(x, legend = FALSE, main = "auto", …)

+ +

Arguments

+ + + + + + + + + + + + + + + + + + +

x	An object of class `nafta`.
legend	Should a legend be added?
main	Possibility to override the main title of the plot.
…	Further arguments passed to `plot.mmkin`.

+ +

Value

+ +

The function is called for its side effect.

+ + +

+ +

+ + +

+ + + + + + diff --git a/docs/reference/print.nafta.html b/docs/reference/print.nafta.html new file mode 100644 index 00000000..dc9373f7 --- /dev/null +++ b/docs/reference/print.nafta.html @@ -0,0 +1,178 @@ + + + + + + + + +Print nafta objects — print.nafta • mkin + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +

+ + + +

+ +

+ + +

+ +

Print nafta objects.

+ +

# S3 method for nafta
+print(x, quiet = TRUE, ...)

+ +

Arguments

+ + + + + + + + + + + + + + +

x	An `nafta` object.
quiet	Should the evaluation text be shown?
…	Not used.

+ + +

+ +

+ + +

+ + + + + + diff --git a/docs/reference/summary.mkinfit.html b/docs/reference/summary.mkinfit.html index 1543c328..39ef962c 100644 --- a/docs/reference/summary.mkinfit.html +++ b/docs/reference/summary.mkinfit.html @@ -208,15 +208,15 @@

Examples

  summary(mkinfit(mkinmod(parent = mkinsub("SFO")), FOCUS_2006_A, quiet = TRUE))
#> mkin version used for fitting:    0.9.48.1 
 #> R version used for fitting:       3.5.2 
-#> Date of fit:     Fri Feb 22 09:51:06 2019 
-#> Date of summary: Fri Feb 22 09:51:06 2019 
+#> Date of fit:     Fri Feb 22 20:48:16 2019 
+#> Date of summary: Fri Feb 22 20:48:16 2019 
 #> 
 #> Equations:
 #> d_parent/dt = - k_parent_sink * parent
 #> 
 #> Model predictions using solution type analytical 
 #> 
-#> Fitted with method Port using 35 model solutions performed in 0.086 s
+#> Fitted with method Port using 35 model solutions performed in 0.088 s
 #> 
 #> Weighting: none
 #> 
diff --git a/docs/reference/transform_odeparms.html b/docs/reference/transform_odeparms.html
index 65a6b4ee..9d18fbb2 100644
--- a/docs/reference/transform_odeparms.html
+++ b/docs/reference/transform_odeparms.html
@@ -202,8 +202,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
 fit <- mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE)
 summary(fit, data=FALSE) # See transformed and backtransformed parameters
#> mkin version used for fitting:    0.9.48.1 
 #> R version used for fitting:       3.5.2 
-#> Date of fit:     Fri Feb 22 09:51:14 2019 
-#> Date of summary: Fri Feb 22 09:51:14 2019 
+#> Date of fit:     Fri Feb 22 20:48:24 2019 
+#> Date of summary: Fri Feb 22 20:48:24 2019 
 #> 
 #> Equations:
 #> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent
@@ -211,7 +211,7 @@ 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 0.775 s
+#> Fitted with method Port using 153 model solutions performed in 0.717 s
 #> 
 #> Weighting: none
 #> 
@@ -278,8 +278,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
 
fit.2 <- mkinfit(SFO_SFO, FOCUS_2006_D, transform_rates = FALSE, quiet = TRUE)
 summary(fit.2, data=FALSE)
#> mkin version used for fitting:    0.9.48.1 
 #> R version used for fitting:       3.5.2 
-#> Date of fit:     Fri Feb 22 09:51:16 2019 
-#> Date of summary: Fri Feb 22 09:51:16 2019 
+#> Date of fit:     Fri Feb 22 20:48:26 2019 
+#> Date of summary: Fri Feb 22 20:48:26 2019 
 #> 
 #> Equations:
 #> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent
@@ -287,7 +287,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
 #> 
 #> Model predictions using solution type deSolve 
 #> 
-#> Fitted with method Port using 350 model solutions performed in 1.584 s
+#> Fitted with method Port using 350 model solutions performed in 1.661 s
 #> 
 #> Weighting: none
 #> 
@@ -366,8 +366,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
 fit.ff <- mkinfit(SFO_SFO.ff, FOCUS_2006_D, quiet = TRUE)
 summary(fit.ff, data = FALSE)
#> mkin version used for fitting:    0.9.48.1 
 #> R version used for fitting:       3.5.2 
-#> Date of fit:     Fri Feb 22 09:51:17 2019 
-#> Date of summary: Fri Feb 22 09:51:17 2019 
+#> Date of fit:     Fri Feb 22 20:48:27 2019 
+#> Date of summary: Fri Feb 22 20:48:27 2019 
 #> 
 #> Equations:
 #> d_parent/dt = - k_parent * parent
@@ -375,7 +375,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
 #> 
 #> Model predictions using solution type deSolve 
 #> 
-#> Fitted with method Port using 186 model solutions performed in 0.858 s
+#> Fitted with method Port using 186 model solutions performed in 0.871 s
 #> 
 #> Weighting: none
 #> 
@@ -450,8 +450,8 @@ The transformation of sets of formation fractions is fragile, as it supposes
 fit.ff.2 <- mkinfit(SFO_SFO.ff.2, FOCUS_2006_D, quiet = TRUE)
 summary(fit.ff.2, data = FALSE)
#> mkin version used for fitting:    0.9.48.1 
 #> R version used for fitting:       3.5.2 
-#> Date of fit:     Fri Feb 22 09:51:18 2019 
-#> Date of summary: Fri Feb 22 09:51:18 2019 
+#> Date of fit:     Fri Feb 22 20:48:28 2019 
+#> Date of summary: Fri Feb 22 20:48:28 2019 
 #> 
 #> Equations:
 #> d_parent/dt = - k_parent * parent
@@ -459,7 +459,7 @@ The transformation of sets of formation fractions is fragile, as it supposes
 #> 
 #> Model predictions using solution type deSolve 
 #> 
-#> Fitted with method Port using 104 model solutions performed in 0.47 s
+#> Fitted with method Port using 104 model solutions performed in 0.484 s
 #> 
 #> Weighting: none
 #> 
-- 
cgit v1.2.1

`@@ -157,8 +157,8 @@ }`

-mkin 0.9.48.1 (2019-02-21) Unreleased +mkin 0.9.48.1 (2019-02-22) Unreleased

Contents

Example datasets from the NAFTA guidance published 2015

Format

Source

Examples

Contents

Evaluate parent kinetics using the NAFTA guidance

Arguments

Value

Source

Examples

Contents

Author

Plot the results of the three models used in the NAFTA scheme

Arguments

Value

Contents

Author

Print nafta objects

Arguments

Contents

Examples