mkin/tests/testthat/FOCUS_2006_D.csf, branch v0.9.49.5Fitting kinetic models to chemical degradation data (also on github)https://erac.jrwb.de/mkin/atom?h=v0.9.49.52019-07-03T15:04:11ZAdd check and test logs2019-07-03T15:04:11ZJohannes Rankejranke@uni-bremen.de2019-07-03T15:04:11Zurn:sha1:2fb8a479b9075681ab69063127f4e58a1f9b2052Adapt tests to new algorithms and output2019-06-05T13:45:31ZJohannes Rankejranke@uni-bremen.de2019-06-05T13:45:31Zurn:sha1:4b323789265213bd65165873e7efe5e45a579275
One of the tests exceeded the number of iterations when using the
d_3 error model algorithm, so only use "direct" in this case.
Additional algorithm "d_c", more tests, docs2019-06-04T13:09:28ZJohannes Rankejranke@uni-bremen.de2019-06-04T13:09:28Zurn:sha1:95178837d3f91e84837628446b5fd468179af2b9
The new algorithm tries direct optimization of the likelihood, as well
as a three step procedure. In this way, we consistently get the
model with the highest likelihood for SFO, DFOP and HS for all 12
new test datasets.
Add functionality to plot the error model2019-05-08T18:57:48ZJohannes Rankejranke@uni-bremen.de2019-05-08T18:57:48Zurn:sha1:c6079a807e2b400fe0c772603392aeacd887da2f
by plotting squared residuals against predicted values, and
showing the variance function used in the fitted error model.
Rebuild docs
Fix hessian calculations2019-05-07T06:43:12ZJohannes Rankejranke@uni-bremen.de2019-05-07T06:43:12Zurn:sha1:c322a8102a399cbb1fe38c4c4ca4485cea8bc4e8
Static documentation rebuilt by pkgdown
Improve error model fitting2019-05-03T17:14:15ZJohannes Rankejranke@uni-bremen.de2019-05-03T17:14:15Zurn:sha1:1ef7008be2a72a0847064ad9c2ddcfa16b055482
Now we have a three stage fitting process for
nonconstant error models:
- Unweighted least squares
- Only optimize the error model
- Optimize both
Static documentation rebuilt by pkgdown
Better initials for error model parameters2019-05-02T11:17:05ZJohannes Rankejranke@uni-bremen.de2019-05-02T11:17:05Zurn:sha1:70591022c07f0e8fb4dd67789b7c8d78af8ebc18
- Also make it possible to specify initial values for error model
parameters.
- Run tests
- Rebuild docs
Improve output and update tests2019-04-24T19:19:52ZJohannes Rankejranke@uni-bremen.de2019-04-24T19:03:43Zurn:sha1:380a29e81f88cd80c9c6915200ddc7054c8a085a
Remove skipped tests as I do not intend to reactivate them
Adapt tests, vignettes and examples2019-04-10T08:17:35ZJohannes Rankejranke@uni-bremen.de2019-04-10T08:17:35Zurn:sha1:194659fcaccdd1ee37851725b8c72e99daa3a8cf
- Write the NEWS
- Static documentation rebuilt by pkgdown
- Adapt mkinerrmin
- Fix (hopefully all) remaining problems in mkinfit
Review tests and examples based on winbuilder results2019-03-04T09:12:43ZJohannes Rankejranke@uni-bremen.de2019-03-04T09:12:43Zurn:sha1:d0a358a8f4fd03c95536409523e492eb15726f44
Static documentation rebuilt by pkgdown