mkin/check.log, 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:sha1:2fb8a479b9075681ab69063127f4e58a1f9b2052Additional 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.
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
Improve tests2019-05-02T14:02:35ZJohannes Rankejranke@uni-bremen.de2019-05-02T14:02:35Zurn:sha1:ce9399d08a05fffe8b003386c445f5ceab25dde5
- Improve control of the number of cores
- Reduce the precision of the correlation matrix in the test summary
output, as the exact results are platform dependent
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
NAFTA SOP Attachment vignette2019-02-26T19:33:32ZJohannes Rankejranke@uni-bremen.de2019-02-26T19:28:15Zurn:sha1:396e40d2c45d81a8e74c41a2f632665021e980a1
Also:
- Change rounding in print.nafta
- Add dots argument to nafta()
- Use cores=1 in examples
- Restrict N in IORE model to values > 0
Improve fitting the two-component error model2018-09-21T15:15:06ZJohannes Rankejranke@uni-bremen.de2018-09-21T15:15:06Zurn:sha1:b12e80a875d87f790d67a4e5a50d829060316a18
with respect to accuracy and robustness.
Update NEWS2018-09-14T15:45:46ZJohannes Rankejranke@uni-bremen.de2018-09-14T15:20:20Zurn:sha1:b2cbfc35e4c2b3f8dbb2e9d83ab1f4b358427896
Static documentation rebuilt by pkgdown
Remove two vignettes from the package but not from docs2018-09-14T15:00:08ZJohannes Rankejranke@uni-bremen.de2018-09-14T14:57:17Zurn:sha1:70d158c4dd919f4f77bc12f8ace333d29d249b79
- Rebuild static documentation
- Adapt test to new approach to two component error model
where the model is inadequate
Enable new error model in gmkin2018-09-13T21:44:42ZJohannes Rankejranke@uni-bremen.de2018-09-13T21:44:42Zurn:sha1:feef7146a86b0e1b733b6df1df1420dd11101474
Also improve the irls fitting of the error model and add a test
for FOCUS_2006_C where the second component of the error model is zero