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-rw-r--r--docs/reference/mccall81_245T.html67
1 files changed, 42 insertions, 25 deletions
diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html
index b8adde34..b99138a0 100644
--- a/docs/reference/mccall81_245T.html
+++ b/docs/reference/mccall81_245T.html
@@ -74,7 +74,7 @@
</button>
<span class="navbar-brand">
<a class="navbar-link" href="../index.html">mkin</a>
- <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">0.9.50.3</span>
+ <span class="version label label-default" data-toggle="tooltip" data-placement="bottom" title="Released version">1.0.0</span>
</span>
</div>
@@ -123,7 +123,7 @@
<ul class="nav navbar-nav navbar-right">
<li>
<a href="https://github.com/jranke/mkin/">
- <span class="fab fa fab fa-github fa-lg"></span>
+ <span class="fab fa-github fa-lg"></span>
</a>
</li>
@@ -171,49 +171,66 @@
<h2 class="hasAnchor" id="source"><a class="anchor" href="#source"></a>Source</h2>
<p>McCall P, Vrona SA, Kelley SS (1981) Fate of uniformly carbon-14 ring labelled 2,4,5-Trichlorophenoxyacetic acid and 2,4-dichlorophenoxyacetic acid. J Agric Chem 29, 100-107
- <a href='http://dx.doi.org/10.1021/jf00103a026'>http://dx.doi.org/10.1021/jf00103a026</a></p>
+ doi: <a href='https://doi.org/10.1021/jf00103a026'>10.1021/jf00103a026</a></p>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"><div class='input'> <span class='va'>SFO_SFO_SFO</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>T245 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"phenol"</span><span class='op'>)</span>,
- phenol <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"anisole"</span><span class='op'>)</span>,
- anisole <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</span>
-</div><div class='output co'>#&gt; <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'> <span class='co'># \dontrun{</span>
+ phenol <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"anisole"</span><span class='op'>)</span>,
+ anisole <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> <span class='co'># \dontrun{</span>
<span class='va'>fit.1</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO_SFO</span>, <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>mccall81_245T</span>, <span class='va'>soil</span> <span class='op'>==</span> <span class='st'>"Commerce"</span><span class='op'>)</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>
</div><div class='output co'>#&gt; <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/base/summary.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.1</span><span class='op'>)</span><span class='op'>$</span><span class='va'>bpar</span>
-</div><div class='output co'>#&gt; Estimate se_notrans t value Pr(&gt;t)
-#&gt; T245_0 1.038550e+02 2.184707514 47.537272 4.472189e-18
-#&gt; k_T245 4.337042e-02 0.001898397 22.845818 2.276912e-13
-#&gt; k_phenol 4.050581e-01 0.298699428 1.356073 9.756994e-02
-#&gt; k_anisole 6.678742e-03 0.000802144 8.326114 2.623179e-07
-#&gt; f_T245_to_phenol 6.227599e-01 0.398534167 1.562626 6.949418e-02
-#&gt; f_phenol_to_anisole 1.000000e+00 0.671844168 1.488440 7.867794e-02
-#&gt; sigma 2.514628e+00 0.490755943 5.123989 6.233164e-05
+</div><div class='output co'>#&gt; Estimate se_notrans t value Pr(&gt;t)
+#&gt; T245_0 1.038550e+02 2.1847074888 47.537272 4.472189e-18
+#&gt; k_T245 4.337042e-02 0.0018983965 22.845818 2.276911e-13
+#&gt; k_phenol 4.050581e-01 0.2986993400 1.356073 9.756988e-02
+#&gt; k_anisole 6.678742e-03 0.0008021439 8.326114 2.623176e-07
+#&gt; f_T245_to_phenol 6.227599e-01 0.3985340295 1.562627 6.949412e-02
+#&gt; f_phenol_to_anisole 1.000000e+00 0.6718439378 1.488441 7.867787e-02
+#&gt; sigma 2.514628e+00 0.4907558750 5.123989 6.233156e-05
#&gt; Lower Upper
-#&gt; T245_0 99.246061371 1.084640e+02
+#&gt; T245_0 99.246061370 1.084640e+02
#&gt; k_T245 0.039631621 4.746194e-02
#&gt; k_phenol 0.218013878 7.525762e-01
#&gt; k_anisole 0.005370739 8.305299e-03
-#&gt; f_T245_to_phenol 0.547559082 6.924813e-01
+#&gt; f_T245_to_phenol 0.547559083 6.924813e-01
#&gt; f_phenol_to_anisole 0.000000000 1.000000e+00
#&gt; sigma 1.706607296 3.322649e+00</div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>fit.1</span><span class='op'>)</span>
</div><div class='output co'>#&gt; $ff
#&gt; T245_phenol T245_sink phenol_anisole phenol_sink
-#&gt; 6.227599e-01 3.772401e-01 1.000000e+00 1.748047e-10
+#&gt; 6.227599e-01 3.772401e-01 1.000000e+00 6.894640e-11
#&gt;
#&gt; $distimes
#&gt; DT50 DT90
#&gt; T245 15.982025 53.09114
#&gt; phenol 1.711229 5.68458
#&gt; anisole 103.784092 344.76329
-#&gt; </div><div class='input'> <span class='co'># k_phenol_sink is really small, therefore fix it to zero</span>
- <span class='va'>fit.2</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO_SFO</span>, <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>mccall81_245T</span>, <span class='va'>soil</span> <span class='op'>==</span> <span class='st'>"Commerce"</span><span class='op'>)</span>,
- parms.ini <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span><span class='op'>(</span>k_phenol_sink <span class='op'>=</span> <span class='fl'>0</span><span class='op'>)</span>,
- fixed_parms <span class='op'>=</span> <span class='st'>"k_phenol_sink"</span>, quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>
-</div><div class='output co'>#&gt; <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='output co'>#&gt; <span class='warning'>Warning: Initial parameter(s) k_phenol_sink not used in the model</span></div><div class='output co'>#&gt; <span class='error'>Error in data.frame(value = c(state.ini.fixed, parms.fixed)): row names contain missing values</span></div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/base/summary.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.2</span><span class='op'>)</span><span class='op'>$</span><span class='va'>bpar</span>
-</div><div class='output co'>#&gt; <span class='error'>Error in summary(fit.2): object 'fit.2' not found</span></div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>fit.1</span><span class='op'>)</span>
+#&gt; </div><div class='input'> <span class='co'># formation fraction from phenol to anisol is practically 1. As we cannot</span>
+ <span class='co'># fix formation fractions when using the ilr transformation, we can turn of</span>
+ <span class='co'># the sink in the model generation</span>
+ <span class='va'>SFO_SFO_SFO_2</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>T245 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"phenol"</span><span class='op'>)</span>,
+ phenol <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span>, to <span class='op'>=</span> <span class='st'>"anisole"</span>, sink <span class='op'>=</span> <span class='cn'>FALSE</span><span class='op'>)</span>,
+ anisole <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'> <span class='va'>fit.2</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span><span class='op'>(</span><span class='va'>SFO_SFO_SFO_2</span>, <span class='fu'><a href='https://rdrr.io/r/base/subset.html'>subset</a></span><span class='op'>(</span><span class='va'>mccall81_245T</span>, <span class='va'>soil</span> <span class='op'>==</span> <span class='st'>"Commerce"</span><span class='op'>)</span>,
+ quiet <span class='op'>=</span> <span class='cn'>TRUE</span><span class='op'>)</span>
+</div><div class='output co'>#&gt; <span class='warning'>Warning: Observations with value of zero were removed from the data</span></div><div class='input'> <span class='fu'><a href='https://rdrr.io/r/base/summary.html'>summary</a></span><span class='op'>(</span><span class='va'>fit.2</span><span class='op'>)</span><span class='op'>$</span><span class='va'>bpar</span>
+</div><div class='output co'>#&gt; Estimate se_notrans t value Pr(&gt;t) Lower
+#&gt; T245_0 1.038550e+02 2.1623653027 48.028439 4.993108e-19 99.271020526
+#&gt; k_T245 4.337042e-02 0.0018343666 23.643268 3.573555e-14 0.039650977
+#&gt; k_phenol 4.050582e-01 0.1177237248 3.440752 1.679252e-03 0.218746585
+#&gt; k_anisole 6.678741e-03 0.0006829745 9.778903 1.872894e-08 0.005377083
+#&gt; f_T245_to_phenol 6.227599e-01 0.0342197865 18.198825 2.039410e-12 0.547975628
+#&gt; sigma 2.514628e+00 0.3790944250 6.633250 2.875782e-06 1.710983655
+#&gt; Upper
+#&gt; T245_0 108.43904097
+#&gt; k_T245 0.04743877
+#&gt; k_phenol 0.75005577
+#&gt; k_anisole 0.00829550
+#&gt; f_T245_to_phenol 0.69212306
+#&gt; sigma 3.31827222</div><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>fit.1</span><span class='op'>)</span>
</div><div class='output co'>#&gt; $ff
#&gt; T245_phenol T245_sink phenol_anisole phenol_sink
-#&gt; 6.227599e-01 3.772401e-01 1.000000e+00 1.748047e-10
+#&gt; 6.227599e-01 3.772401e-01 1.000000e+00 6.894640e-11
#&gt;
#&gt; $distimes
#&gt; DT50 DT90
@@ -221,7 +238,7 @@
#&gt; phenol 1.711229 5.68458
#&gt; anisole 103.784092 344.76329
#&gt; </div><div class='input'> <span class='fu'><a href='plot.mkinfit.html'>plot_sep</a></span><span class='op'>(</span><span class='va'>fit.2</span><span class='op'>)</span>
-</div><div class='output co'>#&gt; <span class='error'>Error in identical(fit$err_mod, "const"): object 'fit.2' not found</span></div><div class='input'> <span class='co'># }</span>
+</div><div class='img'><img src='mccall81_245T-1.png' alt='' width='700' height='433' /></div><div class='input'> <span class='co'># }</span>
</div></pre>
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