diff options
| author | Johannes Ranke <jranke@uni-bremen.de> | 2019-03-04 14:09:45 +0100 | 
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2019-03-04 14:09:45 +0100 | 
| commit | 9d6a975a0e3850a36889a18b5d9929d27b901ab3 (patch) | |
| tree | 2130084703b45ba08a7f94e0d446a081a4ba2894 /docs/reference | |
| parent | d0b124992232dde30fbff83dd4eeae8fc977d3ba (diff) | |
Make some example output more reproducible
In order to avoid some unnecessary documentation rebuilds
Diffstat (limited to 'docs/reference')
| -rw-r--r-- | docs/reference/Extract.mmkin.html | 367 | ||||
| -rw-r--r-- | docs/reference/NAFTA_SOP_2015.html | 6 | ||||
| -rw-r--r-- | docs/reference/mccall81_245T.html | 229 | ||||
| -rw-r--r-- | docs/reference/mkinfit.html | 44 | ||||
| -rw-r--r-- | docs/reference/mkinmod.html | 2 | ||||
| -rw-r--r-- | docs/reference/mkinpredict.html | 2 | ||||
| -rw-r--r-- | docs/reference/mmkin.html | 4 | ||||
| -rw-r--r-- | docs/reference/nafta.html | 6 | ||||
| -rw-r--r-- | docs/reference/summary.mkinfit.html | 6 | ||||
| -rw-r--r-- | docs/reference/transform_odeparms.html | 330 | 
10 files changed, 126 insertions, 870 deletions
| diff --git a/docs/reference/Extract.mmkin.html b/docs/reference/Extract.mmkin.html index 96b9f218..3567af48 100644 --- a/docs/reference/Extract.mmkin.html +++ b/docs/reference/Extract.mmkin.html @@ -206,373 +206,6 @@  #>   #> $counts  #> [1] "relative convergence (4)" -#> </div><div class='input'> -  <span class='fu'><a href='https://www.rdocumentation.org/packages/utils/topics/head'>head</a></span>( -  <span class='co'># The same can be achieved by</span> -    <span class='no'>fits</span>[<span class='st'>"SFO"</span>, <span class='st'>"B"</span>, <span class='kw'>drop</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>] -  )</div><div class='output co'>#> [[1]] -#> $par -#>          parent_0 log_k_parent_sink  -#>         99.174072         -2.549028  -#>  -#> $ssr -#> [1] 30.65564 -#>  -#> $convergence -#> [1] 0 -#>  -#> $iterations -#> [1] 5 -#>  -#> $evaluations -#> function gradient  -#>        8       15  -#>  -#> $counts -#> [1] "relative convergence (4)" -#>  -#> $hessian -#>                     parent_0 log_k_parent_sink -#> parent_0            4.163631         -94.09343 -#> log_k_parent_sink -94.093431        6311.34610 -#>  -#> $residuals -#>      parent      parent      parent      parent      parent      parent  -#>  0.55407218 -2.98452128  4.20445742 -1.68599939 -0.58185357 -0.72033730  -#>      parent      parent  -#> -0.24260405 -0.07020339  -#>  -#> $ms -#> [1] 3.831956 -#>  -#> $var_ms -#>   parent  -#> 3.831956  -#>  -#> $var_ms_unscaled -#>   parent  -#> 3.831956  -#>  -#> $var_ms_unweighted -#>   parent  -#> 3.831956  -#>  -#> $rank -#> [1] 2 -#>  -#> $df.residual -#> [1] 6 -#>  -#> $solution_type -#> [1] "analytical" -#>  -#> $transform_rates -#> [1] TRUE -#>  -#> $transform_fractions -#> [1] TRUE -#>  -#> $method.modFit -#> [1] "Port" -#>  -#> $maxit.modFit -#> [1] "auto" -#>  -#> $calls -#> [1] 29 -#>  -#> $time -#>        User      System verstrichen  -#>       0.069       0.000       0.069  -#>  -#> $mkinmod -#> <mkinmod> model generated with -#> Use of formation fractions $use_of_ff: min  -#> Specification $spec: -#> $parent -#> $type: SFO; $sink: TRUE -#> Coefficient matrix $coefmat available -#> Differential equations: -#> d_parent/dt = - k_parent_sink * parent -#>  -#> $observed -#>     name time value -#> 1 parent    0 98.62 -#> 2 parent    3 81.43 -#> 3 parent    7 53.18 -#> 4 parent   14 34.89 -#> 5 parent   30 10.09 -#> 6 parent   62  1.50 -#> 7 parent   90  0.33 -#> 8 parent  118  0.08 -#>  -#> $obs_vars -#> [1] "parent" -#>  -#> $predicted -#>       name       time       value -#> 1   parent   0.000000 99.17407218 -#> 2   parent   1.191919 90.35253561 -#> 3   parent   2.383838 82.31567498 -#> 4   parent   3.000000 78.44547872 -#> 5   parent   3.575758 74.99369333 -#> 6   parent   4.767677 68.32300215 -#> 7   parent   5.959596 62.24566915 -#> 8   parent   7.000000 57.38445742 -#> 9   parent   7.151515 56.70891509 -#> 10  parent   8.343434 51.66465547 -#> 11  parent   9.535354 47.06908288 -#> 12  parent  10.727273 42.88228661 -#> 13  parent  11.919192 39.06790599 -#> 14  parent  13.111111 35.59281463 -#> 15  parent  14.000000 33.20400061 -#> 16  parent  14.303030 32.42683275 -#> 17  parent  15.494949 29.54246504 -#> 18  parent  16.686869 26.91466193 -#> 19  parent  17.878788 24.52060198 -#> 20  parent  19.070707 22.33949373 -#> 21  parent  20.262626 20.35239512 -#> 22  parent  21.454545 18.54204899 -#> 23  parent  22.646465 16.89273320 -#> 24  parent  23.838384 15.39012410 -#> 25  parent  25.030303 14.02117212 -#> 26  parent  26.222222 12.77398846 -#> 27  parent  27.414141 11.63774182 -#> 28  parent  28.606061 10.60256435 -#> 29  parent  29.797980  9.65946594 -#> 30  parent  30.000000  9.50814643 -#> 31  parent  30.989899  8.80025617 -#> 32  parent  32.181818  8.01747313 -#> 33  parent  33.373737  7.30431867 -#> 34  parent  34.565657  6.65459931 -#> 35  parent  35.757576  6.06267251 -#> 36  parent  36.949495  5.52339762 -#> 37  parent  38.141414  5.03209124 -#> 38  parent  39.333333  4.58448658 -#> 39  parent  40.525253  4.17669637 -#> 40  parent  41.717172  3.80517911 -#> 41  parent  42.909091  3.46670832 -#> 42  parent  44.101010  3.15834451 -#> 43  parent  45.292929  2.87740968 -#> 44  parent  46.484848  2.62146400 -#> 45  parent  47.676768  2.38828471 -#> 46  parent  48.868687  2.17584671 -#> 47  parent  50.060606  1.98230508 -#> 48  parent  51.252525  1.80597899 -#> 49  parent  52.444444  1.64533711 -#> 50  parent  53.636364  1.49898432 -#> 51  parent  54.828283  1.36564963 -#> 52  parent  56.020202  1.24417505 -#> 53  parent  57.212121  1.13350565 -#> 54  parent  58.404040  1.03268029 -#> 55  parent  59.595960  0.94082335 -#> 56  parent  60.787879  0.85713708 -#> 57  parent  61.979798  0.78089471 -#> 58  parent  62.000000  0.77966270 -#> 59  parent  63.171717  0.71143411 -#> 60  parent  64.363636  0.64815202 -#> 61  parent  65.555556  0.59049888 -#> 62  parent  66.747475  0.53797399 -#> 63  parent  67.939394  0.49012119 -#> 64  parent  69.131313  0.44652489 -#> 65  parent  70.323232  0.40680649 -#> 66  parent  71.515152  0.37062104 -#> 67  parent  72.707071  0.33765429 -#> 68  parent  73.898990  0.30761993 -#> 69  parent  75.090909  0.28025713 -#> 70  parent  76.282828  0.25532825 -#> 71  parent  77.474747  0.23261679 -#> 72  parent  78.666667  0.21192552 -#> 73  parent  79.858586  0.19307474 -#> 74  parent  81.050505  0.17590074 -#> 75  parent  82.242424  0.16025436 -#> 76  parent  83.434343  0.14599973 -#> 77  parent  84.626263  0.13301305 -#> 78  parent  85.818182  0.12118154 -#> 79  parent  87.010101  0.11040244 -#> 80  parent  88.202020  0.10058214 -#> 81  parent  89.393939  0.09163535 -#> 82  parent  90.000000  0.08739595 -#> 83  parent  90.585859  0.08348439 -#> 84  parent  91.777778  0.07605845 -#> 85  parent  92.969697  0.06929305 -#> 86  parent  94.161616  0.06312943 -#> 87  parent  95.353535  0.05751406 -#> 88  parent  96.545455  0.05239819 -#> 89  parent  97.737374  0.04773737 -#> 90  parent  98.929293  0.04349113 -#> 91  parent 100.121212  0.03962259 -#> 92  parent 101.313131  0.03609816 -#> 93  parent 102.505051  0.03288723 -#> 94  parent 103.696970  0.02996191 -#> 95  parent 104.888889  0.02729679 -#> 96  parent 106.080808  0.02486874 -#> 97  parent 107.272727  0.02265667 -#> 98  parent 108.464646  0.02064136 -#> 99  parent 109.656566  0.01880531 -#> 100 parent 110.848485  0.01713257 -#> 101 parent 112.040404  0.01560863 -#> 102 parent 113.232323  0.01422024 -#> 103 parent 114.424242  0.01295535 -#> 104 parent 115.616162  0.01180297 -#> 105 parent 116.808081  0.01075310 -#> 106 parent 118.000000  0.00979661 -#>  -#> $cost -#> function (P)  -#> { -#>     assign("calls", calls + 1, inherits = TRUE) -#>     if (trace_parms)  -#>         cat(P, "\n") -#>     if (length(state.ini.optim) > 0) { -#>         odeini <- c(P[1:length(state.ini.optim)], state.ini.fixed) -#>         names(odeini) <- c(state.ini.optim.boxnames, state.ini.fixed.boxnames) -#>     } -#>     else { -#>         odeini <- state.ini.fixed -#>         names(odeini) <- state.ini.fixed.boxnames -#>     } -#>     odeparms <- c(P[(length(state.ini.optim) + 1):length(P)],  -#>         transparms.fixed) -#>     parms <- backtransform_odeparms(odeparms, mkinmod, transform_rates = transform_rates,  -#>         transform_fractions = transform_fractions) -#>     out <- mkinpredict(mkinmod, parms, odeini, outtimes, solution_type = solution_type,  -#>         use_compiled = use_compiled, method.ode = method.ode,  -#>         atol = atol, rtol = rtol, ...) -#>     assign("out_predicted", out, inherits = TRUE) -#>     mC <- modCost(out, observed, y = "value", err = err, weight = weight,  -#>         scaleVar = scaleVar) -#>     if (mC$model < cost.old) { -#>         if (!quiet)  -#>             cat("Model cost at call ", calls, ": ", mC$model,  -#>                 "\n") -#>         if (plot) { -#>             outtimes_plot = seq(min(observed$time), max(observed$time),  -#>                 length.out = 100) -#>             out_plot <- mkinpredict(mkinmod, parms, odeini, outtimes_plot,  -#>                 solution_type = solution_type, use_compiled = use_compiled,  -#>                 method.ode = method.ode, atol = atol, rtol = rtol,  -#>                 ...) -#>             plot(0, type = "n", xlim = range(observed$time),  -#>                 ylim = c(0, max(observed$value, na.rm = TRUE)),  -#>                 xlab = "Time", ylab = "Observed") -#>             col_obs <- pch_obs <- 1:length(obs_vars) -#>             lty_obs <- rep(1, length(obs_vars)) -#>             names(col_obs) <- names(pch_obs) <- names(lty_obs) <- obs_vars -#>             for (obs_var in obs_vars) { -#>                 points(subset(observed, name == obs_var, c(time,  -#>                   value)), pch = pch_obs[obs_var], col = col_obs[obs_var]) -#>             } -#>             matlines(out_plot$time, out_plot[-1], col = col_obs,  -#>                 lty = lty_obs) -#>             legend("topright", inset = c(0.05, 0.05), legend = obs_vars,  -#>                 col = col_obs, pch = pch_obs, lty = 1:length(pch_obs)) -#>         } -#>         assign("cost.old", mC$model, inherits = TRUE) -#>     } -#>     return(mC) -#> } -#> <bytecode: 0x55555c1f3208> -#> <environment: 0x555555c27dc0> -#>  -#> $cost_notrans -#> function (P)  -#> { -#>     if (length(state.ini.optim) > 0) { -#>         odeini <- c(P[1:length(state.ini.optim)], state.ini.fixed) -#>         names(odeini) <- c(state.ini.optim.boxnames, state.ini.fixed.boxnames) -#>     } -#>     else { -#>         odeini <- state.ini.fixed -#>         names(odeini) <- state.ini.fixed.boxnames -#>     } -#>     odeparms <- c(P[(length(state.ini.optim) + 1):length(P)],  -#>         parms.fixed) -#>     out <- mkinpredict(mkinmod, odeparms, odeini, outtimes, solution_type = solution_type,  -#>         use_compiled = use_compiled, method.ode = method.ode,  -#>         atol = atol, rtol = rtol, ...) -#>     mC <- modCost(out, observed, y = "value", err = err, weight = weight,  -#>         scaleVar = scaleVar) -#>     return(mC) -#> } -#> <bytecode: 0x55555b84fce8> -#> <environment: 0x555555c27dc0> -#>  -#> $hessian_notrans -#>                   parent_0 k_parent_sink -#> parent_0          4.163631     -1203.894 -#> k_parent_sink -1203.893702   1033188.753 -#>  -#> $start -#>               value   type -#> parent_0      98.62  state -#> k_parent_sink  0.10 deparm -#>  -#> $start_transformed -#>                       value lower upper -#> parent_0          98.620000  -Inf   Inf -#> log_k_parent_sink -2.302585  -Inf   Inf -#>  -#> $fixed -#> [1] value type  -#> <0 Zeilen> (oder row.names mit Länge 0) -#>  -#> $data -#>   time variable observed   predicted    residual -#> 1    0   parent    98.62 99.17407218 -0.55407218 -#> 2    3   parent    81.43 78.44547872  2.98452128 -#> 3    7   parent    53.18 57.38445742 -4.20445742 -#> 4   14   parent    34.89 33.20400061  1.68599939 -#> 5   30   parent    10.09  9.50814643  0.58185357 -#> 6   62   parent     1.50  0.77966270  0.72033730 -#> 7   90   parent     0.33  0.08739595  0.24260405 -#> 8  118   parent     0.08  0.00979661  0.07020339 -#>  -#> $atol -#> [1] 1e-08 -#>  -#> $rtol -#> [1] 1e-10 -#>  -#> $weight.ini -#> [1] "none" -#>  -#> $tc.ini -#> sigma_low  rsd_high  -#>      0.50      0.07  -#>  -#> $reweight.tol -#> [1] 1e-08 -#>  -#> $reweight.max.iter -#> [1] 10 -#>  -#> $bparms.optim -#>      parent_0 k_parent_sink  -#>   99.17407218    0.07815759  -#>  -#> $bparms.fixed -#> numeric(0) -#>  -#> $bparms.ode -#> k_parent_sink  -#>    0.07815759  -#>  -#> $bparms.state -#>   parent  -#> 99.17407  -#>  -#> $date -#> [1] "Mon Mar  4 10:07:37 2019" -#>  -#> $version -#> [1] "0.9.48.1" -#>  -#> $Rversion -#> [1] "3.5.2" -#>  -#> attr(,"class") -#> [1] "mkinfit" "modFit"   #> </div></pre>    </div>    <div class="col-md-3 hidden-xs hidden-sm" id="sidebar"> diff --git a/docs/reference/NAFTA_SOP_2015.html b/docs/reference/NAFTA_SOP_2015.html index d56c0ca3..b2aba7ef 100644 --- a/docs/reference/NAFTA_SOP_2015.html +++ b/docs/reference/NAFTA_SOP_2015.html @@ -185,9 +185,9 @@  #>   #> DTx values:  #>      DT50    DT90 DT50_rep -#> SFO   407    1352      407 -#> IORE  541 5192060  1562966 -#> DFOP  429    2383      841 +#> SFO   407    1350      407 +#> IORE  541 5190000  1560000 +#> DFOP  429    2380      841  #>   #> Representative half-life:  #> [1] 841.4096</div><div class='input'>  <span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>nafta_evaluation</span>)</div><div class='img'><img src='NAFTA_SOP_2015-1.png' alt='' width='700' height='433' /></div></pre> diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html index 5fbbc962..47fa6482 100644 --- a/docs/reference/mccall81_245T.html +++ b/docs/reference/mccall81_245T.html @@ -161,189 +161,60 @@      <pre class="examples"><div class='input'>  <span class='no'>SFO_SFO_SFO</span> <span class='kw'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span>(<span class='kw'>T245</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>, <span class='kw'>to</span> <span class='kw'>=</span> <span class='st'>"phenol"</span>),                           <span class='kw'>phenol</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>, <span class='kw'>to</span> <span class='kw'>=</span> <span class='st'>"anisole"</span>),                           <span class='kw'>anisole</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>))</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'>  </div><div class='input'>    <span class='no'>fit.1</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO_SFO</span>, <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/subset'>subset</a></span>(<span class='no'>mccall81_245T</span>, <span class='no'>soil</span> <span class='kw'>==</span> <span class='st'>"Commerce"</span>), <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) -    <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.1</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> <span class='warning'>Warning: Could not estimate covariance matrix; singular system.</span></div><div class='output co'>#> mkin version used for fitting:    0.9.48.1  -#> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:00 2019  -#> Date of summary: Mon Mar  4 10:08:00 2019  -#>  -#> Equations: -#> d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245 -#> d_phenol/dt = + k_T245_phenol * T245 - k_phenol_sink * phenol - -#>            k_phenol_anisole * phenol -#> d_anisole/dt = + k_phenol_anisole * phenol - k_anisole_sink * anisole -#>  -#> Model predictions using solution type deSolve  -#>  -#> Fitted with method Port using 574 model solutions performed in 3.762 s -#>  -#> Weighting: none -#>  -#> Starting values for parameters to be optimised: -#>                     value   type -#> T245_0           100.9000  state -#> k_T245_sink        0.1000 deparm -#> k_T245_phenol      0.1001 deparm -#> k_phenol_sink      0.1002 deparm -#> k_phenol_anisole   0.1003 deparm -#> k_anisole_sink     0.1004 deparm -#>  -#> Starting values for the transformed parameters actually optimised: -#>                           value lower upper -#> T245_0               100.900000  -Inf   Inf -#> log_k_T245_sink       -2.302585  -Inf   Inf -#> log_k_T245_phenol     -2.301586  -Inf   Inf -#> log_k_phenol_sink     -2.300587  -Inf   Inf -#> log_k_phenol_anisole  -2.299590  -Inf   Inf -#> log_k_anisole_sink    -2.298593  -Inf   Inf -#>  -#> Fixed parameter values: -#>           value  type -#> phenol_0      0 state -#> anisole_0     0 state -#>  -#> Optimised, transformed parameters with symmetric confidence intervals: -#>                      Estimate Std. Error Lower Upper -#> T245_0               103.9000         NA    NA    NA -#> log_k_T245_sink       -4.1130         NA    NA    NA -#> log_k_T245_phenol     -3.6120         NA    NA    NA -#> log_k_phenol_sink    -25.0800         NA    NA    NA -#> log_k_phenol_anisole  -0.9037         NA    NA    NA -#> log_k_anisole_sink    -5.0090         NA    NA    NA -#>  -#> Parameter correlation: -#> Could not estimate covariance matrix; singular system. -#> Residual standard error: 2.78 on 18 degrees of freedom -#>  -#> Backtransformed parameters: -#> Confidence intervals for internally transformed parameters are asymmetric. -#> t-test (unrealistically) based on the assumption of normal distribution -#> for estimators of untransformed parameters. -#>                   Estimate   t value    Pr(>t) Lower Upper -#> T245_0           1.039e+02 4.282e+01 7.236e-20    NA    NA -#> k_T245_sink      1.636e-02 8.901e-01 1.926e-01    NA    NA -#> k_T245_phenol    2.701e-02 1.504e+00 7.498e-02    NA    NA -#> k_phenol_sink    1.286e-11 4.575e-11 5.000e-01    NA    NA -#> k_phenol_anisole 4.051e-01 2.518e+00 1.075e-02    NA    NA -#> k_anisole_sink   6.679e-03 8.146e+00 9.469e-08    NA    NA -#>  -#> Chi2 error levels in percent: -#>          err.min n.optim df -#> All data  10.070       6 16 -#> T245       7.908       3  5 -#> phenol   106.445       2  5 -#> anisole    5.379       1  6 -#>  -#> Resulting formation fractions: -#>                       ff -#> T245_sink      3.772e-01 -#> T245_phenol    6.228e-01 -#> phenol_sink    3.175e-11 -#> phenol_anisole 1.000e+00 -#> anisole_sink   1.000e+00 -#>  -#> Estimated disappearance times: -#>            DT50    DT90 -#> T245     15.982  53.091 -#> phenol    1.711   5.685 -#> anisole 103.784 344.763</div><div class='input'>    <span class='co'># No convergence, no covariance matrix ...</span> +    <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.1</span>)$<span class='no'>bpar</span></div><div class='output co'>#> <span class='warning'>Warning: Could not estimate covariance matrix; singular system.</span></div><div class='output co'>#>                      Estimate   se_notrans      t value       Pr(>t) Lower +#> T245_0           1.038550e+02 2.4256088519 4.281607e+01 7.235908e-20    NA +#> k_T245_sink      1.636106e-02 0.0183803090 8.901408e-01 1.925667e-01    NA +#> k_T245_phenol    2.700936e-02 0.0179604385 1.503825e+00 7.498498e-02    NA +#> k_phenol_sink    1.286034e-11 0.2810970202 4.575054e-11 5.000000e-01    NA +#> k_phenol_anisole 4.050581e-01 0.1608928349 2.517564e+00 1.075371e-02    NA +#> k_anisole_sink   6.678742e-03 0.0008199239 8.145563e+00 9.469402e-08    NA +#>                  Upper +#> T245_0              NA +#> k_T245_sink         NA +#> k_T245_phenol       NA +#> k_phenol_sink       NA +#> k_phenol_anisole    NA +#> k_anisole_sink      NA</div><div class='input'>    <span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit.1</span>)</div><div class='output co'>#> $ff +#>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink  +#>   3.772401e-01   6.227599e-01   3.174937e-11   1.000000e+00   1.000000e+00  +#>  +#> $SFORB +#> logical(0) +#>  +#> $distimes +#>               DT50      DT90 +#> T245     15.982025  53.09114 +#> phenol    1.711229   5.68458 +#> anisole 103.784093 344.76330 +#> </div><div class='input'>    <span class='co'># No convergence, no covariance matrix ...</span>      <span class='co'># k_phenol_sink is really small, therefore fix it to zero</span>      <span class='no'>fit.2</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO_SFO</span>, <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/subset'>subset</a></span>(<span class='no'>mccall81_245T</span>, <span class='no'>soil</span> <span class='kw'>==</span> <span class='st'>"Commerce"</span>),                     <span class='kw'>parms.ini</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></span>(<span class='kw'>k_phenol_sink</span> <span class='kw'>=</span> <span class='fl'>0</span>),                     <span class='kw'>fixed_parms</span> <span class='kw'>=</span> <span class='st'>"k_phenol_sink"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) -    <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.2</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1  -#> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:02 2019  -#> Date of summary: Mon Mar  4 10:08:02 2019  -#>  -#> Equations: -#> d_T245/dt = - k_T245_sink * T245 - k_T245_phenol * T245 -#> d_phenol/dt = + k_T245_phenol * T245 - k_phenol_sink * phenol - -#>            k_phenol_anisole * phenol -#> d_anisole/dt = + k_phenol_anisole * phenol - k_anisole_sink * anisole -#>  -#> Model predictions using solution type deSolve  -#>  -#> Fitted with method Port using 246 model solutions performed in 1.598 s -#>  -#> Weighting: none -#>  -#> Starting values for parameters to be optimised: -#>                     value   type -#> T245_0           100.9000  state -#> k_T245_sink        0.1000 deparm -#> k_T245_phenol      0.1001 deparm -#> k_phenol_anisole   0.1002 deparm -#> k_anisole_sink     0.1003 deparm -#>  -#> Starting values for the transformed parameters actually optimised: -#>                           value lower upper -#> T245_0               100.900000  -Inf   Inf -#> log_k_T245_sink       -2.302585  -Inf   Inf -#> log_k_T245_phenol     -2.301586  -Inf   Inf -#> log_k_phenol_anisole  -2.300587  -Inf   Inf -#> log_k_anisole_sink    -2.299590  -Inf   Inf -#>  -#> Fixed parameter values: -#>               value   type -#> phenol_0          0  state -#> anisole_0         0  state -#> k_phenol_sink     0 deparm -#>  -#> Optimised, transformed parameters with symmetric confidence intervals: -#>                      Estimate Std. Error  Lower    Upper -#> T245_0               103.9000    2.35200 98.930 108.8000 -#> log_k_T245_sink       -4.1130    0.13250 -4.390  -3.8350 -#> log_k_T245_phenol     -3.6120    0.05002 -3.716  -3.5070 -#> log_k_phenol_anisole  -0.9037    0.30580 -1.544  -0.2637 -#> log_k_anisole_sink    -5.0090    0.11180 -5.243  -4.7750 -#>  -#> Parameter correlation: -#>                        T245_0 log_k_T245_sink log_k_T245_phenol -#> T245_0                1.00000         0.63761           -0.1742 -#> log_k_T245_sink       0.63761         1.00000           -0.3831 -#> log_k_T245_phenol    -0.17416        -0.38313            1.0000 -#> log_k_phenol_anisole -0.05948         0.08745           -0.3047 -#> log_k_anisole_sink   -0.16208        -0.60469            0.5227 -#>                      log_k_phenol_anisole log_k_anisole_sink -#> T245_0                           -0.05948            -0.1621 -#> log_k_T245_sink                   0.08745            -0.6047 -#> log_k_T245_phenol                -0.30470             0.5227 -#> log_k_phenol_anisole              1.00000            -0.1774 -#> log_k_anisole_sink               -0.17744             1.0000 -#>  -#> Residual standard error: 2.706 on 19 degrees of freedom -#>  -#> Backtransformed parameters: -#> Confidence intervals for internally transformed parameters are asymmetric. -#> t-test (unrealistically) based on the assumption of normal distribution -#> for estimators of untransformed parameters. -#>                   Estimate t value    Pr(>t)     Lower     Upper -#> T245_0           1.039e+02  44.160 6.462e-21 98.930000 108.80000 -#> k_T245_sink      1.636e-02   7.545 1.978e-07  0.012400   0.02159 -#> k_T245_phenol    2.701e-02  19.990 1.607e-14  0.024320   0.02999 -#> k_phenol_anisole 4.051e-01   3.270 2.014e-03  0.213600   0.76820 -#> k_anisole_sink   6.679e-03   8.942 1.544e-08  0.005285   0.00844 -#>  -#> Chi2 error levels in percent: -#>          err.min n.optim df -#> All data   9.831       5 17 -#> T245       7.908       3  5 -#> phenol    99.808       1  6 -#> anisole    5.379       1  6 -#>  -#> Resulting formation fractions: -#>                    ff -#> T245_sink      0.3772 -#> T245_phenol    0.6228 -#> phenol_anisole 1.0000 -#> phenol_sink    0.0000 -#> anisole_sink   1.0000 -#>  -#> Estimated disappearance times: -#>            DT50    DT90 -#> T245     15.982  53.091 -#> phenol    1.711   5.685 -#> anisole 103.784 344.763</div><div class='input'>  </div></pre> +    <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.2</span>)$<span class='no'>bpar</span></div><div class='output co'>#>                      Estimate   se_notrans   t value       Pr(>t)        Lower +#> T245_0           1.038550e+02 2.3517950656 44.159900 6.461715e-21 98.932670927 +#> k_T245_sink      1.636106e-02 0.0021685502  7.544701 1.978480e-07  0.012397413 +#> k_T245_phenol    2.700936e-02 0.0013511301 19.990199 1.606634e-14  0.024324422 +#> k_phenol_anisole 4.050581e-01 0.1238660786  3.270129 2.013627e-03  0.213574853 +#> k_anisole_sink   6.678742e-03 0.0007468908  8.942059 1.543812e-08  0.005284957 +#>                         Upper +#> T245_0           1.087774e+02 +#> k_T245_sink      2.159195e-02 +#> k_T245_phenol    2.999066e-02 +#> k_phenol_anisole 7.682180e-01 +#> k_anisole_sink   8.440105e-03</div><div class='input'>    <span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit.1</span>)</div><div class='output co'>#> $ff +#>      T245_sink    T245_phenol    phenol_sink phenol_anisole   anisole_sink  +#>   3.772401e-01   6.227599e-01   3.174937e-11   1.000000e+00   1.000000e+00  +#>  +#> $SFORB +#> logical(0) +#>  +#> $distimes +#>               DT50      DT90 +#> T245     15.982025  53.09114 +#> phenol    1.711229   5.68458 +#> anisole 103.784093 344.76330 +#> </div><div class='input'>  </div></pre>    </div>    <div class="col-md-3 hidden-xs hidden-sm" id="sidebar">      <h2>Contents</h2> diff --git a/docs/reference/mkinfit.html b/docs/reference/mkinfit.html index cd6ace43..df30ef09 100644 --- a/docs/reference/mkinfit.html +++ b/docs/reference/mkinfit.html @@ -441,8 +441,8 @@  <span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='st'>"FOMC"</span>, <span class='no'>FOCUS_2006_C</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:05 2019  -#> Date of summary: Mon Mar  4 10:08:05 2019  +#> Date of fit:     Mon Mar  4 14:05:12 2019  +#> Date of summary: Mon Mar  4 14:05:12 2019   #>   #> Equations:  #> d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent @@ -518,7 +518,7 @@    <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>))</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'><span class='co'># Fit the model to the FOCUS example dataset D using defaults</span>  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(<span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>,                             <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"eigen"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)))</div><div class='output co'>#>        User      System verstrichen  -#>       1.026       0.000       1.035 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#>          parent_0 log_k_parent_sink   log_k_parent_m1     log_k_m1_sink  +#>       1.013       0.000       1.014 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#>          parent_0 log_k_parent_sink   log_k_parent_m1     log_k_m1_sink   #>          99.59848          -3.03822          -2.98030          -5.24750 </div><div class='input'><span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#> $ff  #> parent_sink   parent_m1     m1_sink   #>    0.485524    0.514476    1.000000  @@ -593,7 +593,7 @@  #> Model cost at call  146 :  371.2134   #> Optimisation by method Port successfully terminated.  #>        User      System verstrichen  -#>       0.814       0.008       0.830 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#>          parent_0 log_k_parent_sink   log_k_parent_m1     log_k_m1_sink  +#>       0.821       0.000       0.822 </div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/stats/topics/coef'>coef</a></span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#>          parent_0 log_k_parent_sink   log_k_parent_m1     log_k_m1_sink   #>          99.59848          -3.03822          -2.98030          -5.24750 </div><div class='input'><span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit.deSolve</span>)</div><div class='output co'>#> $ff  #> parent_sink   parent_m1     m1_sink   #>    0.485524    0.514476    1.000000  @@ -631,8 +631,8 @@                        <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>), <span class='kw'>use_of_ff</span> <span class='kw'>=</span> <span class='st'>"max"</span>)</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'><span class='no'>f.noweight</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.noweight</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:17 2019  -#> Date of summary: Mon Mar  4 10:08:17 2019  +#> Date of fit:     Mon Mar  4 14:05:24 2019  +#> Date of summary: Mon Mar  4 14:05:24 2019   #>   #> Equations:  #> d_parent/dt = - k_parent * parent @@ -640,7 +640,7 @@  #>   #> 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 0.841 s  #>   #> Weighting: none  #>  @@ -748,8 +748,8 @@  #>   120       m1    33.31  28.78984  4.520e+00</div><div class='input'><span class='no'>f.irls</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>reweight.method</span> <span class='kw'>=</span> <span class='st'>"obs"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.irls</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:20 2019  -#> Date of summary: Mon Mar  4 10:08:20 2019  +#> Date of fit:     Mon Mar  4 14:05:26 2019  +#> Date of summary: Mon Mar  4 14:05:26 2019   #>   #> Equations:  #> d_parent/dt = - k_parent * parent @@ -757,7 +757,7 @@  #>   #> Model predictions using solution type deSolve   #>  -#> Fitted with method Port using 551 model solutions performed in 2.525 s +#> Fitted with method Port using 551 model solutions performed in 2.517 s  #>   #> Weighting: none  #>  @@ -870,8 +870,8 @@  #>   120       m1    33.31  28.80898  4.501e+00 2.722</div><div class='input'><span class='no'>f.w.mean</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>weight</span> <span class='kw'>=</span> <span class='st'>"mean"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.mean</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:21 2019  -#> Date of summary: Mon Mar  4 10:08:21 2019  +#> Date of fit:     Mon Mar  4 14:05:27 2019  +#> Date of summary: Mon Mar  4 14:05:27 2019   #>   #> Equations:  #> d_parent/dt = - k_parent * parent @@ -879,7 +879,7 @@  #>   #> Model predictions using solution type deSolve   #>  -#> Fitted with method Port using 155 model solutions performed in 0.706 s +#> Fitted with method Port using 155 model solutions performed in 0.704 s  #>   #> Weighting: mean  #>  @@ -988,8 +988,8 @@                       <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.value</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:22 2019  -#> Date of summary: Mon Mar  4 10:08:22 2019  +#> Date of fit:     Mon Mar  4 14:05:28 2019  +#> Date of summary: Mon Mar  4 14:05:28 2019   #>   #> Equations:  #> d_parent/dt = - k_parent * parent @@ -997,7 +997,7 @@  #>   #> Model predictions using solution type deSolve   #>  -#> Fitted with method Port using 174 model solutions performed in 0.875 s +#> Fitted with method Port using 174 model solutions performed in 0.866 s  #>   #> Weighting: manual  #>  @@ -1108,8 +1108,8 @@  <span class='no'>f.w.man</span> <span class='kw'><-</span> <span class='fu'>mkinfit</span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>dw</span>, <span class='kw'>err</span> <span class='kw'>=</span> <span class='st'>"err.man"</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.man</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:23 2019  -#> Date of summary: Mon Mar  4 10:08:23 2019  +#> Date of fit:     Mon Mar  4 14:05:30 2019  +#> Date of summary: Mon Mar  4 14:05:30 2019   #>   #> Equations:  #> d_parent/dt = - k_parent * parent @@ -1117,7 +1117,7 @@  #>   #> Model predictions using solution type deSolve   #>  -#> Fitted with method Port using 270 model solutions performed in 1.279 s +#> Fitted with method Port using 270 model solutions performed in 1.23 s  #>   #> Weighting: manual  #>  @@ -1226,8 +1226,8 @@                         <span class='kw'>reweight.method</span> <span class='kw'>=</span> <span class='st'>"obs"</span>)  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>f.w.man.irls</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:08:26 2019  -#> Date of summary: Mon Mar  4 10:08:26 2019  +#> Date of fit:     Mon Mar  4 14:05:33 2019  +#> Date of summary: Mon Mar  4 14:05:33 2019   #>   #> Equations:  #> d_parent/dt = - k_parent * parent @@ -1235,7 +1235,7 @@  #>   #> Model predictions using solution type deSolve   #>  -#> Fitted with method Port using 692 model solutions performed in 3.203 s +#> Fitted with method Port using 692 model solutions performed in 3.197 s  #>   #> Weighting: manual  #>  diff --git a/docs/reference/mkinmod.html b/docs/reference/mkinmod.html index ddb695e3..37f95690 100644 --- a/docs/reference/mkinmod.html +++ b/docs/reference/mkinmod.html @@ -234,7 +234,7 @@ For the definition of model types and their parameters, the equations given  <span class='no'>SFO_SFO</span> <span class='kw'><-</span> <span class='fu'>mkinmod</span>(    <span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>, <span class='st'>"m1"</span>),    <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>), <span class='kw'>verbose</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)</div><div class='output co'>#> Compilation argument: -#>  /usr/lib/R/bin/R CMD SHLIB file135d360177d0.c 2> file135d360177d0.c.err.txt  +#>  /usr/lib/R/bin/R CMD SHLIB filef43390002d2.c 2> filef43390002d2.c.err.txt   #> Program source:  #>   1: #include <R.h>  #>   2:  diff --git a/docs/reference/mkinpredict.html b/docs/reference/mkinpredict.html index a0880959..fb4afa9a 100644 --- a/docs/reference/mkinpredict.html +++ b/docs/reference/mkinpredict.html @@ -328,7 +328,7 @@                  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fl'>100</span>, <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fl'>0</span>), <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/seq'>seq</a></span>(<span class='fl'>0</span>, <span class='fl'>20</span>, <span class='kw'>by</span> <span class='kw'>=</span> <span class='fl'>0.1</span>),                  <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"eigen"</span>)[<span class='fl'>201</span>,]))</div><div class='output co'>#>     time   parent       m1  #> 201   20 4.978707 27.46227</div><div class='output co'>#>        User      System verstrichen  -#>       0.004       0.000       0.004 </div><div class='input'>  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>( +#>       0.004       0.000       0.003 </div><div class='input'>  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(      <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='fu'>mkinpredict</span>(<span class='no'>SFO_SFO</span>, <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></span>(<span class='kw'>k_parent_m1</span> <span class='kw'>=</span> <span class='fl'>0.05</span>, <span class='kw'>k_parent_sink</span> <span class='kw'>=</span> <span class='fl'>0.1</span>, <span class='kw'>k_m1_sink</span> <span class='kw'>=</span> <span class='fl'>0.01</span>),                  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fl'>100</span>, <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fl'>0</span>), <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/seq'>seq</a></span>(<span class='fl'>0</span>, <span class='fl'>20</span>, <span class='kw'>by</span> <span class='kw'>=</span> <span class='fl'>0.1</span>),                  <span class='kw'>solution_type</span> <span class='kw'>=</span> <span class='st'>"deSolve"</span>)[<span class='fl'>201</span>,]))</div><div class='output co'>#>     time   parent       m1 diff --git a/docs/reference/mmkin.html b/docs/reference/mmkin.html index 5f82f41f..af963d13 100644 --- a/docs/reference/mmkin.html +++ b/docs/reference/mmkin.html @@ -194,8 +194,8 @@  <span class='no'>time_1</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/system.time'>system.time</a></span>(<span class='no'>fits.4</span> <span class='kw'><-</span> <span class='fu'>mmkin</span>(<span class='no'>models</span>, <span class='no'>datasets</span>, <span class='kw'>cores</span> <span class='kw'>=</span> <span class='fl'>1</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>))  <span class='no'>time_default</span></div><div class='output co'>#>        User      System verstrichen  -#>       0.057       0.014       6.939 </div><div class='input'><span class='no'>time_1</span></div><div class='output co'>#>        User      System verstrichen  -#>      22.525       0.000      22.538 </div><div class='input'> +#>       0.049       0.025       6.950 </div><div class='input'><span class='no'>time_1</span></div><div class='output co'>#>        User      System verstrichen  +#>      22.404       0.000      22.417 </div><div class='input'>  <span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fits.0</span><span class='kw'>[[</span><span class='st'>"SFO_lin"</span>, <span class='fl'>2</span>]])</div><div class='output co'>#> $ff  #>   parent_M1 parent_sink       M1_M2     M1_sink   #>   0.7340480   0.2659520   0.7505686   0.2494314  diff --git a/docs/reference/nafta.html b/docs/reference/nafta.html index 38e642df..f12e24e0 100644 --- a/docs/reference/nafta.html +++ b/docs/reference/nafta.html @@ -212,9 +212,9 @@  #>   #> DTx values:  #>      DT50    DT90 DT50_rep -#> SFO   407    1352      407 -#> IORE  541 5192060  1562966 -#> DFOP  429    2383      841 +#> SFO   407    1350      407 +#> IORE  541 5190000  1560000 +#> DFOP  429    2380      841  #>   #> Representative half-life:  #> [1] 841.4096</div><div class='input'>  <span class='fu'><a href='https://www.rdocumentation.org/packages/graphics/topics/plot'>plot</a></span>(<span class='no'>nafta_evaluation</span>)</div><div class='img'><img src='nafta-1.png' alt='' width='700' height='433' /></div></pre> diff --git a/docs/reference/summary.mkinfit.html b/docs/reference/summary.mkinfit.html index e2f4d2e2..f561e258 100644 --- a/docs/reference/summary.mkinfit.html +++ b/docs/reference/summary.mkinfit.html @@ -211,15 +211,15 @@      <h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>      <pre class="examples"><div class='input'>  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='fu'><a href='mkinmod.html'>mkinmod</a></span>(<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'><a href='mkinsub.html'>mkinsub</a></span>(<span class='st'>"SFO"</span>)), <span class='no'>FOCUS_2006_A</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>))</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1   #> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:09:19 2019  -#> Date of summary: Mon Mar  4 10:09:19 2019  +#> Date of fit:     Mon Mar  4 14:06:25 2019  +#> Date of summary: Mon Mar  4 14:06:25 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 0.085 s  #>   #> Weighting: none  #>  diff --git a/docs/reference/transform_odeparms.html b/docs/reference/transform_odeparms.html index 3148f00b..fbc792f1 100644 --- a/docs/reference/transform_odeparms.html +++ b/docs/reference/transform_odeparms.html @@ -203,157 +203,29 @@ The transformation of sets of formation fractions is fragile, as it supposes    <span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>, <span class='kw'>to</span> <span class='kw'>=</span> <span class='st'>"m1"</span>, <span class='kw'>sink</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>),    <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>))</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'><span class='co'># Fit the model to the FOCUS example dataset D using defaults</span>  <span class='no'>fit</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) -<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit</span>, <span class='kw'>data</span><span class='kw'>=</span><span class='fl'>FALSE</span>) <span class='co'># See transformed and backtransformed parameters</span></div><div class='output co'>#> mkin version used for fitting:    0.9.48.1  -#> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:09:27 2019  -#> Date of summary: Mon Mar  4 10:09:27 2019  -#>  -#> Equations: -#> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent -#> d_m1/dt = + k_parent_m1 * parent - k_m1_sink * m1 -#>  -#> Model predictions using solution type deSolve  -#>  -#> Fitted with method Port using 153 model solutions performed in 0.699 s -#>  -#> Weighting: none -#>  -#> Starting values for parameters to be optimised: -#>                  value   type -#> parent_0      100.7500  state -#> k_parent_sink   0.1000 deparm -#> k_parent_m1     0.1001 deparm -#> k_m1_sink       0.1002 deparm -#>  -#> Starting values for the transformed parameters actually optimised: -#>                        value lower upper -#> parent_0          100.750000  -Inf   Inf -#> log_k_parent_sink  -2.302585  -Inf   Inf -#> log_k_parent_m1    -2.301586  -Inf   Inf -#> log_k_m1_sink      -2.300587  -Inf   Inf -#>  -#> Fixed parameter values: -#>      value  type -#> m1_0     0 state -#>  -#> Optimised, transformed parameters with symmetric confidence intervals: -#>                   Estimate Std. Error  Lower   Upper -#> parent_0            99.600    1.61400 96.330 102.900 -#> log_k_parent_sink   -3.038    0.07826 -3.197  -2.879 -#> log_k_parent_m1     -2.980    0.04124 -3.064  -2.897 -#> log_k_m1_sink       -5.248    0.13610 -5.523  -4.972 -#>  -#> Parameter correlation: -#>                   parent_0 log_k_parent_sink log_k_parent_m1 log_k_m1_sink -#> parent_0           1.00000            0.6075        -0.06625       -0.1701 -#> log_k_parent_sink  0.60752            1.0000        -0.08740       -0.6253 -#> log_k_parent_m1   -0.06625           -0.0874         1.00000        0.4716 -#> log_k_m1_sink     -0.17006           -0.6253         0.47164        1.0000 -#>  -#> Residual standard error: 3.211 on 36 degrees of freedom -#>  -#> Backtransformed parameters: -#> Confidence intervals for internally transformed parameters are asymmetric. -#> t-test (unrealistically) based on the assumption of normal distribution -#> for estimators of untransformed parameters. -#>                Estimate t value    Pr(>t)     Lower     Upper -#> parent_0      99.600000  61.720 2.024e-38 96.330000 1.029e+02 -#> k_parent_sink  0.047920  12.780 3.050e-15  0.040890 5.616e-02 -#> k_parent_m1    0.050780  24.250 3.407e-24  0.046700 5.521e-02 -#> k_m1_sink      0.005261   7.349 5.758e-09  0.003992 6.933e-03 -#>  -#> Chi2 error levels in percent: -#>          err.min n.optim df -#> All data   6.398       4 15 -#> parent     6.827       3  6 -#> m1         4.490       1  9 -#>  -#> Resulting formation fractions: -#>                 ff -#> parent_sink 0.4855 -#> parent_m1   0.5145 -#> m1_sink     1.0000 -#>  -#> Estimated disappearance times: -#>           DT50   DT90 -#> parent   7.023  23.33 -#> m1     131.761 437.70</div><div class='input'> -</div><div class='input'><span class='no'>fit.2</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>transform_rates</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) -<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.2</span>, <span class='kw'>data</span><span class='kw'>=</span><span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1  -#> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:09:29 2019  -#> Date of summary: Mon Mar  4 10:09:29 2019  -#>  -#> Equations: -#> d_parent/dt = - k_parent_sink * parent - k_parent_m1 * parent -#> d_m1/dt = + k_parent_m1 * parent - k_m1_sink * m1 -#>  -#> Model predictions using solution type deSolve  -#>  -#> Fitted with method Port using 350 model solutions performed in 1.584 s -#>  -#> Weighting: none -#>  -#> Starting values for parameters to be optimised: -#>                  value   type -#> parent_0      100.7500  state -#> k_parent_sink   0.1000 deparm -#> k_parent_m1     0.1001 deparm -#> k_m1_sink       0.1002 deparm -#>  -#> Starting values for the transformed parameters actually optimised: -#>                  value lower upper -#> parent_0      100.7500  -Inf   Inf -#> k_parent_sink   0.1000     0   Inf -#> k_parent_m1     0.1001     0   Inf -#> k_m1_sink       0.1002     0   Inf -#>  -#> Fixed parameter values: -#>      value  type -#> m1_0     0 state -#>  -#> Optimised, transformed parameters with symmetric confidence intervals: -#>                Estimate Std. Error     Lower     Upper -#> parent_0      99.600000  1.6140000 96.330000 1.029e+02 -#> k_parent_sink  0.047920  0.0037500  0.040310 5.553e-02 -#> k_parent_m1    0.050780  0.0020940  0.046530 5.502e-02 -#> k_m1_sink      0.005261  0.0007159  0.003809 6.713e-03 -#>  -#> Parameter correlation: -#>               parent_0 k_parent_sink k_parent_m1 k_m1_sink -#> parent_0       1.00000        0.6075    -0.06625   -0.1701 -#> k_parent_sink  0.60752        1.0000    -0.08740   -0.6253 -#> k_parent_m1   -0.06625       -0.0874     1.00000    0.4716 -#> k_m1_sink     -0.17006       -0.6253     0.47164    1.0000 -#>  -#> Residual standard error: 3.211 on 36 degrees of freedom -#>  -#> Backtransformed parameters: -#> Confidence intervals for internally transformed parameters are asymmetric. -#> t-test (unrealistically) based on the assumption of normal distribution -#> for estimators of untransformed parameters. -#>                Estimate t value    Pr(>t)     Lower     Upper -#> parent_0      99.600000  61.720 2.024e-38 96.330000 1.029e+02 -#> k_parent_sink  0.047920  12.780 3.050e-15  0.040310 5.553e-02 -#> k_parent_m1    0.050780  24.250 3.407e-24  0.046530 5.502e-02 -#> k_m1_sink      0.005261   7.349 5.758e-09  0.003809 6.713e-03 -#>  -#> Chi2 error levels in percent: -#>          err.min n.optim df -#> All data   6.398       4 15 -#> parent     6.827       3  6 -#> m1         4.490       1  9 -#>  -#> Resulting formation fractions: -#>                 ff -#> parent_sink 0.4855 -#> parent_m1   0.5145 -#> m1_sink     1.0000 -#>  -#> Estimated disappearance times: -#>           DT50   DT90 -#> parent   7.023  23.33 -#> m1     131.761 437.70</div><div class='input'> +<span class='no'>fit.s</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit</span>) +<span class='co'># Transformed and backtransformed parameters</span> +<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.s</span>$<span class='no'>par</span>, <span class='fl'>3</span>)</div><div class='output co'>#>                   Estimate Std. Error Lower  Upper +#> parent_0             99.60     1.6137 96.33 102.87 +#> log_k_parent_sink    -3.04     0.0783 -3.20  -2.88 +#> log_k_parent_m1      -2.98     0.0412 -3.06  -2.90 +#> log_k_m1_sink        -5.25     0.1361 -5.52  -4.97</div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.s</span>$<span class='no'>bpar</span>, <span class='fl'>3</span>)</div><div class='output co'>#>               Estimate se_notrans t value   Pr(>t)    Lower    Upper +#> parent_0      99.59848   1.613712   61.72 2.02e-38 96.32572 1.03e+02 +#> k_parent_sink  0.04792   0.003750   12.78 3.05e-15  0.04089 5.62e-02 +#> k_parent_m1    0.05078   0.002094   24.25 3.41e-24  0.04670 5.52e-02 +#> k_m1_sink      0.00526   0.000716    7.35 5.76e-09  0.00399 6.93e-03</div><div class='input'> +</div><div class='input'><span class='co'># Compare to the version without transforming rate parameters</span> +<span class='no'>fit.2</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>transform_rates</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) +<span class='no'>fit.2.s</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.2</span>) +<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.2.s</span>$<span class='no'>par</span>, <span class='fl'>3</span>)</div><div class='output co'>#>               Estimate Std. Error    Lower    Upper +#> parent_0      99.59848   1.613710 96.32573 1.03e+02 +#> k_parent_sink  0.04792   0.003750  0.04031 5.55e-02 +#> k_parent_m1    0.05078   0.002094  0.04653 5.50e-02 +#> k_m1_sink      0.00526   0.000716  0.00381 6.71e-03</div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.2.s</span>$<span class='no'>bpar</span>, <span class='fl'>3</span>)</div><div class='output co'>#>               Estimate se_notrans t value   Pr(>t)    Lower    Upper +#> parent_0      99.59848   1.613710   61.72 2.02e-38 96.32573 1.03e+02 +#> k_parent_sink  0.04792   0.003750   12.78 3.05e-15  0.04031 5.55e-02 +#> k_parent_m1    0.05078   0.002094   24.25 3.41e-24  0.04653 5.50e-02 +#> k_m1_sink      0.00526   0.000716    7.35 5.76e-09  0.00381 6.71e-03</div><div class='input'>  <span class='no'>initials</span> <span class='kw'><-</span> <span class='no'>fit</span>$<span class='no'>start</span>$<span class='no'>value</span>  <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/names'>names</a></span>(<span class='no'>initials</span>) <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/colnames'>rownames</a></span>(<span class='no'>fit</span>$<span class='no'>start</span>)  <span class='no'>transformed</span> <span class='kw'><-</span> <span class='no'>fit</span>$<span class='no'>start_transformed</span>$<span class='no'>value</span> @@ -367,80 +239,16 @@ The transformation of sets of formation fractions is fragile, as it supposes    <span class='kw'>m1</span> <span class='kw'>=</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/list'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>),    <span class='kw'>use_of_ff</span> <span class='kw'>=</span> <span class='st'>"max"</span>)</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'>  <span class='no'>fit.ff</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO.ff</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) -<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.ff</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1  -#> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:09:30 2019  -#> Date of summary: Mon Mar  4 10:09:30 2019  -#>  -#> Equations: -#> d_parent/dt = - k_parent * parent -#> d_m1/dt = + f_parent_to_m1 * k_parent * parent - k_m1 * m1 -#>  -#> Model predictions using solution type deSolve  -#>  -#> Fitted with method Port using 186 model solutions performed in 0.86 s -#>  -#> Weighting: none -#>  -#> Starting values for parameters to be optimised: -#>                   value   type -#> parent_0       100.7500  state -#> k_parent         0.1000 deparm -#> k_m1             0.1001 deparm -#> f_parent_to_m1   0.5000 deparm -#>  -#> Starting values for the transformed parameters actually optimised: -#>                     value lower upper -#> parent_0       100.750000  -Inf   Inf -#> log_k_parent    -2.302585  -Inf   Inf -#> log_k_m1        -2.301586  -Inf   Inf -#> f_parent_ilr_1   0.000000  -Inf   Inf -#>  -#> Fixed parameter values: -#>      value  type -#> m1_0     0 state -#>  -#> Optimised, transformed parameters with symmetric confidence intervals: -#>                Estimate Std. Error   Lower    Upper -#> parent_0       99.60000    1.61400 96.3300 102.9000 -#> log_k_parent   -2.31600    0.04187 -2.4010  -2.2310 -#> log_k_m1       -5.24800    0.13610 -5.5230  -4.9720 -#> f_parent_ilr_1  0.04096    0.06477 -0.0904   0.1723 -#>  -#> Parameter correlation: -#>                parent_0 log_k_parent log_k_m1 f_parent_ilr_1 -#> parent_0         1.0000       0.5178  -0.1701        -0.5489 -#> log_k_parent     0.5178       1.0000  -0.3285        -0.5451 -#> log_k_m1        -0.1701      -0.3285   1.0000         0.7466 -#> f_parent_ilr_1  -0.5489      -0.5451   0.7466         1.0000 -#>  -#> Residual standard error: 3.211 on 36 degrees of freedom -#>  -#> Backtransformed parameters: -#> Confidence intervals for internally transformed parameters are asymmetric. -#> t-test (unrealistically) based on the assumption of normal distribution -#> for estimators of untransformed parameters. -#>                 Estimate t value    Pr(>t)     Lower     Upper -#> parent_0       99.600000  61.720 2.024e-38 96.330000 1.029e+02 -#> k_parent        0.098700  23.880 5.700e-24  0.090660 1.074e-01 -#> k_m1            0.005261   7.349 5.758e-09  0.003992 6.933e-03 -#> f_parent_to_m1  0.514500  22.490 4.375e-23  0.468100 5.606e-01 -#>  -#> Chi2 error levels in percent: -#>          err.min n.optim df -#> All data   6.398       4 15 -#> parent     6.459       2  7 -#> m1         4.690       2  8 -#>  -#> Resulting formation fractions: -#>                 ff -#> parent_m1   0.5145 -#> parent_sink 0.4855 -#>  -#> Estimated disappearance times: -#>           DT50   DT90 -#> parent   7.023  23.33 -#> m1     131.761 437.70</div><div class='input'><span class='no'>initials</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></span>(<span class='st'>"f_parent_to_m1"</span> <span class='kw'>=</span> <span class='fl'>0.5</span>) +<span class='no'>fit.ff.s</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.ff</span>) +<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.ff.s</span>$<span class='no'>par</span>, <span class='fl'>3</span>)</div><div class='output co'>#>                Estimate Std. Error   Lower   Upper +#> parent_0         99.598     1.6137 96.3257 102.871 +#> log_k_parent     -2.316     0.0419 -2.4006  -2.231 +#> log_k_m1         -5.248     0.1361 -5.5235  -4.972 +#> f_parent_ilr_1    0.041     0.0648 -0.0904   0.172</div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.ff.s</span>$<span class='no'>bpar</span>, <span class='fl'>3</span>)</div><div class='output co'>#>                Estimate se_notrans t value   Pr(>t)    Lower    Upper +#> parent_0       99.59848   1.613712   61.72 2.02e-38 96.32574 1.03e+02 +#> k_parent        0.09870   0.004132   23.88 5.70e-24  0.09066 1.07e-01 +#> k_m1            0.00526   0.000716    7.35 5.76e-09  0.00399 6.93e-03 +#> f_parent_to_m1  0.51448   0.022880   22.49 4.37e-23  0.46808 5.61e-01</div><div class='input'><span class='no'>initials</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/c'>c</a></span>(<span class='st'>"f_parent_to_m1"</span> <span class='kw'>=</span> <span class='fl'>0.5</span>)  <span class='no'>transformed</span> <span class='kw'><-</span> <span class='fu'>transform_odeparms</span>(<span class='no'>initials</span>, <span class='no'>SFO_SFO.ff</span>)  <span class='fu'>backtransform_odeparms</span>(<span class='no'>transformed</span>, <span class='no'>SFO_SFO.ff</span>)</div><div class='output co'>#> f_parent_to_m1   #>            0.5 </div><div class='input'> @@ -451,70 +259,14 @@ The transformation of sets of formation fractions is fragile, as it supposes    <span class='kw'>use_of_ff</span> <span class='kw'>=</span> <span class='st'>"max"</span>)</div><div class='output co'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'>  <span class='no'>fit.ff.2</span> <span class='kw'><-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>SFO_SFO.ff.2</span>, <span class='no'>FOCUS_2006_D</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>) -<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.ff.2</span>, <span class='kw'>data</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>)</div><div class='output co'>#> mkin version used for fitting:    0.9.48.1  -#> R version used for fitting:       3.5.2  -#> Date of fit:     Mon Mar  4 10:09:31 2019  -#> Date of summary: Mon Mar  4 10:09:31 2019  -#>  -#> Equations: -#> d_parent/dt = - k_parent * parent -#> d_m1/dt = + k_parent * parent - k_m1 * m1 -#>  -#> Model predictions using solution type deSolve  -#>  -#> Fitted with method Port using 104 model solutions performed in 0.476 s -#>  -#> Weighting: none -#>  -#> Starting values for parameters to be optimised: -#>             value   type -#> parent_0 100.7500  state -#> k_parent   0.1000 deparm -#> k_m1       0.1001 deparm -#>  -#> Starting values for the transformed parameters actually optimised: -#>                   value lower upper -#> parent_0     100.750000  -Inf   Inf -#> log_k_parent  -2.302585  -Inf   Inf -#> log_k_m1      -2.301586  -Inf   Inf -#>  -#> Fixed parameter values: -#>      value  type -#> m1_0     0 state -#>  -#> Optimised, transformed parameters with symmetric confidence intervals: -#>              Estimate Std. Error Lower  Upper -#> parent_0       84.790    2.96500 78.78 90.800 -#> log_k_parent   -2.756    0.08088 -2.92 -2.593 -#> log_k_m1       -4.214    0.11150 -4.44 -3.988 -#>  -#> Parameter correlation: -#>              parent_0 log_k_parent log_k_m1 -#> parent_0       1.0000      0.11058  0.46156 -#> log_k_parent   0.1106      1.00000  0.06274 -#> log_k_m1       0.4616      0.06274  1.00000 -#>  -#> Residual standard error: 8.333 on 37 degrees of freedom -#>  -#> Backtransformed parameters: -#> Confidence intervals for internally transformed parameters are asymmetric. -#> t-test (unrealistically) based on the assumption of normal distribution -#> for estimators of untransformed parameters. -#>          Estimate t value    Pr(>t)    Lower    Upper -#> parent_0 84.79000  28.600 3.939e-27 78.78000 90.80000 -#> k_parent  0.06352  12.360 5.237e-15  0.05392  0.07483 -#> k_m1      0.01478   8.966 4.114e-11  0.01179  0.01853 -#>  -#> Chi2 error levels in percent: -#>          err.min n.optim df -#> All data   19.66       3 16 -#> parent     17.56       2  7 -#> m1         18.71       1  9 -#>  -#> Estimated disappearance times: -#>         DT50   DT90 -#> parent 10.91  36.25 -#> m1     46.89 155.75</div></pre> +<span class='no'>fit.ff.2.s</span> <span class='kw'><-</span> <span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/summary'>summary</a></span>(<span class='no'>fit.ff.2</span>) +<span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.ff.2.s</span>$<span class='no'>par</span>, <span class='fl'>3</span>)</div><div class='output co'>#>              Estimate Std. Error Lower Upper +#> parent_0        84.79     2.9651 78.78 90.80 +#> log_k_parent    -2.76     0.0809 -2.92 -2.59 +#> log_k_m1        -4.21     0.1115 -4.44 -3.99</div><div class='input'><span class='fu'><a href='https://www.rdocumentation.org/packages/base/topics/print'>print</a></span>(<span class='no'>fit.ff.2.s</span>$<span class='no'>bpar</span>, <span class='fl'>3</span>)</div><div class='output co'>#>          Estimate se_notrans t value   Pr(>t)   Lower   Upper +#> parent_0  84.7916    2.96505   28.60 3.94e-27 78.7838 90.7994 +#> k_parent   0.0635    0.00514   12.36 5.24e-15  0.0539  0.0748 +#> k_m1       0.0148    0.00165    8.97 4.11e-11  0.0118  0.0185</div></pre>    </div>    <div class="col-md-3 hidden-xs hidden-sm" id="sidebar">      <h2>Contents</h2> | 
