From 91c5db736a4d3f2290a0cc5698fb4e35ae7bda59 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Wed, 18 May 2022 21:26:17 +0200 Subject: Remove outdated comment in FOCUS L vignette, update docs This also adds the first benchmark results obtained on my laptop system --- docs/reference/mccall81_245T.html | 52 ++++++++++++++++++++------------------- 1 file changed, 27 insertions(+), 25 deletions(-) (limited to 'docs/reference/mccall81_245T.html') diff --git a/docs/reference/mccall81_245T.html b/docs/reference/mccall81_245T.html index 9b698e64..97ac647e 100644 --- a/docs/reference/mccall81_245T.html +++ b/docs/reference/mccall81_245T.html @@ -117,7 +117,7 @@

Source

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 - doi: 10.1021/jf00103a026

+ doi:10.1021/jf00103a026

@@ -128,19 +128,20 @@ #> Temporary DLL for differentials generated and loaded # \dontrun{ fit.1 <- mkinfit(SFO_SFO_SFO, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE) +#> Warning: Observations with value of zero were removed from the data summary(fit.1)$bpar #> Estimate se_notrans t value Pr(>t) -#> T245_0 1.038550e+02 2.1847074945 47.537272 4.472189e-18 +#> T245_0 1.038550e+02 2.1847074929 47.537272 4.472189e-18 #> k_T245 4.337042e-02 0.0018983965 22.845818 2.276911e-13 -#> k_phenol 4.050581e-01 0.2986993563 1.356073 9.756989e-02 -#> k_anisole 6.678742e-03 0.0008021439 8.326114 2.623177e-07 -#> f_T245_to_phenol 6.227599e-01 0.3985340558 1.562627 6.949413e-02 -#> f_phenol_to_anisole 1.000000e+00 0.6718439825 1.488441 7.867789e-02 -#> sigma 2.514628e+00 0.4907558883 5.123989 6.233157e-05 +#> k_phenol 4.050581e-01 0.2986993439 1.356073 9.756988e-02 +#> k_anisole 6.678742e-03 0.0008021439 8.326114 2.623176e-07 +#> f_T245_to_phenol 6.227599e-01 0.3985340365 1.562627 6.949413e-02 +#> f_phenol_to_anisole 1.000000e+00 0.6718439498 1.488441 7.867788e-02 +#> sigma 2.514628e+00 0.4907558786 5.123989 6.233156e-05 #> Lower Upper -#> T245_0 99.246061385 1.084640e+02 +#> T245_0 99.246061401 1.084640e+02 #> k_T245 0.039631621 4.746194e-02 -#> k_phenol 0.218013879 7.525762e-01 +#> k_phenol 0.218013878 7.525762e-01 #> k_anisole 0.005370739 8.305299e-03 #> f_T245_to_phenol 0.547559081 6.924813e-01 #> f_phenol_to_anisole 0.000000000 1.000000e+00 @@ -148,13 +149,13 @@ endpoints(fit.1) #> $ff #> T245_phenol T245_sink phenol_anisole phenol_sink -#> 6.227599e-01 3.772401e-01 1.000000e+00 3.773626e-10 +#> 6.227599e-01 3.772401e-01 1.000000e+00 3.195366e-10 #> #> $distimes #> DT50 DT90 #> T245 15.982025 53.09114 #> phenol 1.711229 5.68458 -#> anisole 103.784093 344.76329 +#> anisole 103.784092 344.76329 #> # formation fraction from phenol to anisol is practically 1. As we cannot # fix formation fractions when using the ilr transformation, we can turn of @@ -165,31 +166,32 @@ #> Temporary DLL for differentials generated and loaded fit.2 <- mkinfit(SFO_SFO_SFO_2, subset(mccall81_245T, soil == "Commerce"), quiet = TRUE) +#> Warning: Observations with value of zero were removed from the data summary(fit.2)$bpar #> Estimate se_notrans t value Pr(>t) Lower -#> T245_0 1.038550e+02 2.1623653066 48.028439 4.993108e-19 99.271020284 -#> k_T245 4.337042e-02 0.0018343666 23.643268 3.573556e-14 0.039650976 -#> k_phenol 4.050582e-01 0.1177237473 3.440752 1.679254e-03 0.218746587 -#> k_anisole 6.678742e-03 0.0006829745 9.778903 1.872894e-08 0.005377083 -#> f_T245_to_phenol 6.227599e-01 0.0342197875 18.198824 2.039411e-12 0.547975637 +#> T245_0 1.038550e+02 2.1623653038 48.028439 4.993108e-19 99.271020197 +#> k_T245 4.337042e-02 0.0018343667 23.643268 3.573556e-14 0.039650977 +#> k_phenol 4.050583e-01 0.1177237899 3.440751 1.679257e-03 0.218746592 +#> k_anisole 6.678741e-03 0.0006829745 9.778903 1.872895e-08 0.005377082 +#> f_T245_to_phenol 6.227599e-01 0.0342197865 18.198824 2.039410e-12 0.547975622 #> sigma 2.514628e+00 0.3790944250 6.633250 2.875782e-06 1.710983655 #> Upper -#> T245_0 108.43904074 -#> k_T245 0.04743877 -#> k_phenol 0.75005585 -#> k_anisole 0.00829550 -#> f_T245_to_phenol 0.69212308 -#> sigma 3.31827222 +#> T245_0 1.084390e+02 +#> k_T245 4.743877e-02 +#> k_phenol 7.500560e-01 +#> k_anisole 8.295499e-03 +#> f_T245_to_phenol 6.921231e-01 +#> sigma 3.318272e+00 endpoints(fit.1) #> $ff #> T245_phenol T245_sink phenol_anisole phenol_sink -#> 6.227599e-01 3.772401e-01 1.000000e+00 3.773626e-10 +#> 6.227599e-01 3.772401e-01 1.000000e+00 3.195366e-10 #> #> $distimes #> DT50 DT90 #> T245 15.982025 53.09114 #> phenol 1.711229 5.68458 -#> anisole 103.784093 344.76329 +#> anisole 103.784092 344.76329 #> plot_sep(fit.2) @@ -208,7 +210,7 @@
-

Site built with pkgdown 2.0.2.

+

Site built with pkgdown 2.0.3.

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