From a9427a09abdf7ce9aaeae7c7190f90c8f2e5ef52 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 15 Feb 2021 14:08:13 +0100 Subject: Improve README, introductory vignette and some other docs Also bump version to 1.0.3. --- docs/articles/FOCUS_L.html | 128 ++++++++++++++++++++++----------------------- 1 file changed, 64 insertions(+), 64 deletions(-) (limited to 'docs/articles/FOCUS_L.html') diff --git a/docs/articles/FOCUS_L.html b/docs/articles/FOCUS_L.html index 4c3bed4c..53e4e1d3 100644 --- a/docs/articles/FOCUS_L.html +++ b/docs/articles/FOCUS_L.html @@ -31,7 +31,7 @@ mkin - 1.0.0 + 1.0.3 @@ -94,13 +94,13 @@ -
+

Example evaluation of FOCUS Laboratory Data L1 to L3

Johannes Ranke

-

2021-02-03

+

Last change 17 November 2016 (rebuilt 2021-02-15)

Source: vignettes/FOCUS_L.rmd @@ -126,17 +126,17 @@ 
 m.L1.SFO <- mkinfit("SFO", FOCUS_2006_L1_mkin, quiet = TRUE)
 summary(m.L1.SFO)
-
## mkin version used for fitting:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:16 2021 
-## Date of summary: Wed Feb  3 17:32:16 2021 
+## Date of fit:     Mon Feb 15 13:46:25 2021 
+## Date of summary: Mon Feb 15 13:46:25 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - k_parent * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted using 133 model solutions performed in 0.031 s
+## Fitted using 133 model solutions performed in 0.032 s
 ## 
 ## Error model: Constant variance 
 ## 
@@ -232,17 +232,17 @@
 
## Warning in sqrt(1/diag(V)): NaNs produced

 
## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is
 ## doubtful

-
## mkin version used for fitting:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:16 2021 
-## Date of summary: Wed Feb  3 17:32:16 2021 
+## Date of fit:     Mon Feb 15 13:46:26 2021 
+## Date of summary: Mon Feb 15 13:46:26 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted using 380 model solutions performed in 0.085 s
+## Fitted using 369 model solutions performed in 0.083 s
 ## 
 ## Error model: Constant variance 
 ## 
@@ -270,22 +270,22 @@
 ## 
 ## Results:
 ## 
-##        AIC      BIC    logLik
-##   95.88778 99.44927 -43.94389
+##        AIC      BIC   logLik
+##   95.88781 99.44929 -43.9439
 ## 
 ## Optimised, transformed parameters with symmetric confidence intervals:
 ##           Estimate Std. Error  Lower  Upper
 ## parent_0     92.47     1.2820 89.720 95.220
-## log_alpha    16.92        NaN    NaN    NaN
-## log_beta     19.26        NaN    NaN    NaN
-## sigma         2.78     0.4501  1.814  3.745
+## log_alpha    13.78        NaN    NaN    NaN
+## log_beta     16.13        NaN    NaN    NaN
+## sigma         2.78     0.4598  1.794  3.766
 ## 
 ## Parameter correlation:
-##           parent_0 log_alpha log_beta    sigma
-## parent_0  1.000000       NaN      NaN 0.002218
-## log_alpha      NaN         1      NaN      NaN
-## log_beta       NaN       NaN        1      NaN
-## sigma     0.002218       NaN      NaN 1.000000
+##            parent_0 log_alpha log_beta     sigma
+## parent_0  1.0000000       NaN      NaN 0.0001671
+## log_alpha       NaN         1      NaN       NaN
+## log_beta        NaN       NaN        1       NaN
+## sigma     0.0001671       NaN      NaN 1.0000000
 ## 
 ## Backtransformed parameters:
 ## Confidence intervals for internally transformed parameters are asymmetric.
@@ -293,9 +293,9 @@
 ## for estimators of untransformed parameters.
 ##           Estimate t value Pr(>t)  Lower  Upper
 ## parent_0 9.247e+01      NA     NA 89.720 95.220
-## alpha    2.223e+07      NA     NA     NA     NA
-## beta     2.325e+08      NA     NA     NA     NA
-## sigma    2.780e+00      NA     NA  1.814  3.745
+## alpha    9.658e+05      NA     NA     NA     NA
+## beta     1.010e+07      NA     NA     NA     NA
+## sigma    2.780e+00      NA     NA  1.794  3.766
 ## 
 ## FOCUS Chi2 error levels in percent:
 ##          err.min n.optim df
@@ -344,10 +344,10 @@
 

 
 summary(m.L2.FOMC, data = FALSE)

-
## mkin version used for fitting:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:17 2021 
-## Date of summary: Wed Feb  3 17:32:17 2021 
+## Date of fit:     Mon Feb 15 13:46:26 2021 
+## Date of summary: Mon Feb 15 13:46:26 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
@@ -389,10 +389,10 @@
 ## 
 ## Parameter correlation:
 ##             parent_0  log_alpha   log_beta      sigma
-## parent_0   1.000e+00 -1.151e-01 -2.085e-01 -7.436e-09
-## log_alpha -1.151e-01  1.000e+00  9.741e-01 -1.617e-07
-## log_beta  -2.085e-01  9.741e-01  1.000e+00 -1.386e-07
-## sigma     -7.436e-09 -1.617e-07 -1.386e-07  1.000e+00
+## parent_0   1.000e+00 -1.151e-01 -2.085e-01 -7.828e-09
+## log_alpha -1.151e-01  1.000e+00  9.741e-01 -1.602e-07
+## log_beta  -2.085e-01  9.741e-01  1.000e+00 -1.372e-07
+## sigma     -7.828e-09 -1.602e-07 -1.372e-07  1.000e+00
 ## 
 ## Backtransformed parameters:
 ## Confidence intervals for internally transformed parameters are asymmetric.
@@ -425,10 +425,10 @@
 

 
 summary(m.L2.DFOP, data = FALSE)

-
## mkin version used for fitting:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:17 2021 
-## Date of summary: Wed Feb  3 17:32:17 2021 
+## Date of fit:     Mon Feb 15 13:46:27 2021 
+## Date of summary: Mon Feb 15 13:46:27 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
@@ -437,7 +437,7 @@
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted using 581 model solutions performed in 0.133 s
+## Fitted using 581 model solutions performed in 0.134 s
 ## 
 ## Error model: Constant variance 
 ## 
@@ -468,18 +468,18 @@
 ## Optimised, transformed parameters with symmetric confidence intervals:
 ##          Estimate Std. Error      Lower     Upper
 ## parent_0   93.950  9.998e-01    91.5900   96.3100
-## log_k1      3.117  1.929e+03 -4558.0000 4564.0000
+## log_k1      3.112  1.842e+03 -4353.0000 4359.0000
 ## log_k2     -1.088  6.285e-02    -1.2370   -0.9394
 ## g_qlogis   -0.399  9.946e-02    -0.6342   -0.1638
 ## sigma       1.414  2.886e-01     0.7314    2.0960
 ## 
 ## Parameter correlation:
-##           parent_0     log_k1     log_k2   g_qlogis      sigma
-## parent_0 1.000e+00  6.459e-07  9.147e-11  2.665e-01  8.413e-11
-## log_k1   6.459e-07  1.000e+00  1.061e-04 -2.087e-04 -9.802e-06
-## log_k2   9.147e-11  1.061e-04  1.000e+00 -7.903e-01 -2.429e-09
-## g_qlogis 2.665e-01 -2.087e-04 -7.903e-01  1.000e+00  4.049e-09
-## sigma    8.413e-11 -9.802e-06 -2.429e-09  4.049e-09  1.000e+00
+##            parent_0     log_k1     log_k2   g_qlogis      sigma
+## parent_0  1.000e+00  6.783e-07 -3.390e-10  2.665e-01 -2.967e-10
+## log_k1    6.783e-07  1.000e+00  1.116e-04 -2.196e-04 -1.031e-05
+## log_k2   -3.390e-10  1.116e-04  1.000e+00 -7.903e-01  2.917e-09
+## g_qlogis  2.665e-01 -2.196e-04 -7.903e-01  1.000e+00 -4.408e-09
+## sigma    -2.967e-10 -1.031e-05  2.917e-09 -4.408e-09  1.000e+00
 ## 
 ## Backtransformed parameters:
 ## Confidence intervals for internally transformed parameters are asymmetric.
@@ -487,7 +487,7 @@
 ## for estimators of untransformed parameters.
 ##          Estimate   t value    Pr(>t)   Lower   Upper
 ## parent_0  93.9500 9.397e+01 2.036e-12 91.5900 96.3100
-## k1        22.5800 5.303e-04 4.998e-01  0.0000     Inf
+## k1        22.4800 5.553e-04 4.998e-01  0.0000     Inf
 ## k2         0.3369 1.591e+01 4.697e-07  0.2904  0.3909
 ## g          0.4016 1.680e+01 3.238e-07  0.3466  0.4591
 ## sigma      1.4140 4.899e+00 8.776e-04  0.7314  2.0960
@@ -499,7 +499,7 @@
 ## 
 ## Estimated disappearance times:
 ##          DT50  DT90 DT50back DT50_k1 DT50_k2
-## parent 0.5335 5.311    1.599  0.0307   2.058

+## parent 0.5335 5.311    1.599 0.03084   2.058

 
Here, the DFOP model is clearly the best-fit model for dataset L2 based on the chi^2 error level criterion. However, the failure to calculate the covariance matrix indicates that the parameter estimates correlate excessively. Therefore, the FOMC model may be preferred for this dataset.
@@ -531,10 +531,10 @@

We can extract the summary and plot for e.g. the DFOP fit, using square brackets for indexing which will result in the use of the summary and plot functions working on mkinfit objects.

 summary(mm.L3[["DFOP", 1]])
-
## mkin version used for fitting:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:18 2021 
-## Date of summary: Wed Feb  3 17:32:18 2021 
+## Date of fit:     Mon Feb 15 13:46:27 2021 
+## Date of summary: Mon Feb 15 13:46:28 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *
@@ -581,11 +581,11 @@
 ## 
 ## Parameter correlation:
 ##            parent_0     log_k1     log_k2   g_qlogis      sigma
-## parent_0  1.000e+00  1.732e-01  2.282e-02  4.009e-01 -9.671e-08
-## log_k1    1.732e-01  1.000e+00  4.945e-01 -5.809e-01  7.148e-07
+## parent_0  1.000e+00  1.732e-01  2.282e-02  4.009e-01 -9.664e-08
+## log_k1    1.732e-01  1.000e+00  4.945e-01 -5.809e-01  7.147e-07
 ## log_k2    2.282e-02  4.945e-01  1.000e+00 -6.812e-01  1.022e-06
-## g_qlogis  4.009e-01 -5.809e-01 -6.812e-01  1.000e+00 -7.929e-07
-## sigma    -9.671e-08  7.148e-07  1.022e-06 -7.929e-07  1.000e+00
+## g_qlogis  4.009e-01 -5.809e-01 -6.812e-01  1.000e+00 -7.926e-07
+## sigma    -9.664e-08  7.147e-07  1.022e-06 -7.926e-07  1.000e+00
 ## 
 ## Backtransformed parameters:
 ## Confidence intervals for internally transformed parameters are asymmetric.
@@ -644,17 +644,17 @@
 
The \(\chi^2\) 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:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:19 2021 
-## Date of summary: Wed Feb  3 17:32:19 2021 
+## Date of fit:     Mon Feb 15 13:46:28 2021 
+## Date of summary: Mon Feb 15 13:46:28 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - k_parent * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted using 142 model solutions performed in 0.03 s
+## Fitted using 142 model solutions performed in 0.031 s
 ## 
 ## Error model: Constant variance 
 ## 
@@ -709,17 +709,17 @@
 ## parent  106  352

 
 summary(mm.L4[["FOMC", 1]], data = FALSE)

-
## mkin version used for fitting:    1.0.0 
+
## mkin version used for fitting:    1.0.3 
 ## R version used for fitting:       4.0.3 
-## Date of fit:     Wed Feb  3 17:32:19 2021 
-## Date of summary: Wed Feb  3 17:32:19 2021 
+## Date of fit:     Mon Feb 15 13:46:28 2021 
+## Date of summary: Mon Feb 15 13:46:28 2021 
 ## 
 ## Equations:
 ## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent
 ## 
 ## Model predictions using solution type analytical 
 ## 
-## Fitted using 224 model solutions performed in 0.046 s
+## Fitted using 224 model solutions performed in 0.047 s
 ## 
 ## Error model: Constant variance 
 ## 
@@ -754,10 +754,10 @@
 ## 
 ## Parameter correlation:
 ##             parent_0  log_alpha   log_beta      sigma
-## parent_0   1.000e+00 -4.696e-01 -5.543e-01 -2.456e-07
-## log_alpha -4.696e-01  1.000e+00  9.889e-01  2.169e-08
-## log_beta  -5.543e-01  9.889e-01  1.000e+00  4.910e-08
-## sigma     -2.456e-07  2.169e-08  4.910e-08  1.000e+00
+## parent_0   1.000e+00 -4.696e-01 -5.543e-01 -2.468e-07
+## log_alpha -4.696e-01  1.000e+00  9.889e-01  2.478e-08
+## log_beta  -5.543e-01  9.889e-01  1.000e+00  5.211e-08
+## sigma     -2.468e-07  2.478e-08  5.211e-08  1.000e+00
 ## 
 ## Backtransformed parameters:
 ## Confidence intervals for internally transformed parameters are asymmetric.
@@ -781,7 +781,7 @@
 

 

 References

-

+

 

 
Ranke, Johannes. 2014. “Prüfung und Validierung von Modellierungssoftware als Alternative zu ModelMaker 4.0.” Umweltbundesamt Projektnummer 27452.

 

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