mkin/NEWS.md, branch v0.9.43 Fitting kinetic models to chemical degradation data (also on github) https://erac.jrwb.de/mkin/atom?h=v0.9.43 2016-06-27T23:50:55Z Update NEWS 2016-06-27T23:50:55Z Johannes Ranke jranke@uni-bremen.de 2016-06-27T23:50:55Z urn:sha1:15aa1a651e2b1ab9d4c7e35b62664fa3d3bae8e8 Convenience wrapper plot_sep, further vignette updates 2016-06-27T22:24:46Z Johannes Ranke jranke@uni-bremen.de 2016-06-27T22:24:46Z urn:sha1:4672c2b3fd6c22e63b00ee5038998dd68a885c25 Complete mkin vignette, update FOCUS L vignette 2016-06-27T17:06:42Z Johannes Ranke jranke@uni-bremen.de 2016-06-27T17:06:42Z urn:sha1:280f609d8e363bb28bee543d1fa3651762469198 The mkin vignette now describes how confidence intervals and the t-test are calculated. The FOCUS L vignette is updated with the new floating toc provided by the current rmarkdown package, and also uses current, improved mkin functionality. Improve listing of weights in output, update NEWS 2016-06-27T11:38:38Z Johannes Ranke jranke@uni-bremen.de 2016-06-27T11:21:39Z urn:sha1:4b0b5346a9f026c5a19d452e4649326fe56d464c Now the old behaviour is restored for compatibility reasons 2016-06-25T17:36:16Z Johannes Ranke jranke@uni-bremen.de 2016-06-25T17:36:16Z urn:sha1:693beea972cad4633c1d8baf422913ff3e8d709d When observed variables are not shown in separate plots, the residual plot is shown in the lower third of the total plotting area Working state, but not backwards compatible 2016-06-25T17:11:21Z Johannes Ranke jranke@uni-bremen.de 2016-06-25T17:11:21Z urn:sha1:e8392a8e110bb1957adc9e2047642f9387ff83db In this commit, the separatation of plots for observed variables works. The formatting should be improved. However, in gmkin, plotting with show_residuals = TRUE is used, and the GUI expects that the residual plot is below the main plot. This behaviour should be restored. Convert main vignette to Rmd/html, add_err(), fixes 2016-06-24T15:52:47Z Johannes Ranke jranke@uni-bremen.de 2016-06-24T15:42:42Z urn:sha1:5f4a25fad9a5323611855145e6b31267b3ed9e50 Change the title of the package, small bugfix 2016-06-17T12:33:28Z Johannes Ranke jranke@uni-bremen.de 2016-06-17T12:33:28Z urn:sha1:2ca43bb78294dd2dc85816a0e90d4e7d869a86a8 Fix a bug in the listing of formation fractions 2016-06-09T10:35:02Z Johannes Ranke jranke@uni-bremen.de 2016-06-09T10:35:02Z urn:sha1:95bd5b4c381905a9fcbb179836b7fa861e7e5f3f The bug could only occur if a parent compound with a metabolite would end in the letter 'f' and was therefore not noticed earlier Avoid unnecessary stop in edge case, improve warnings 2016-04-21T15:37:54Z Johannes Ranke jranke@uni-bremen.de 2016-04-21T15:34:38Z urn:sha1:0b36fb666b84321814eabbc1a25687ee70d789e6 mkinfit: Do not error out in cases where the fit converges, but the Jacobian for the untransformed model cost can not be estimated. Give a warning instead and return NA for the t-test results. summary.mkinfit: Give a warning message when the covariance matrix can not be obtained. A test has been added to containing such an edge case to check that the warnings are correctly issued and the fit does not terminate.