* Copied mzDataTable::mzML2dataTable() function to UME, since mzDataTable is not available on CRAN
### Version 0.2.14
# ume 0.2.10
- Formula assignment procedure updated. The library search now uses data.table::foverlap(), which doubles the speed of formula assignment.
* Changes in calibration procedure (`calc_recalibrate_ms.R`): \
calibr_list was extended by "E_coli_metabolome" for the calibration of metabolome samples
* Mass accuracy plot (uplot.freq_ma in `plot.R`): \
bug fix: calculation of median and quantile mass accuracies now ignores missing values.
* Updates in documentation
### Version 0.2.13
# ume 0.2.9
- First release of function process_orbi_data() that reads scans from a list of mzML files and assigns formulas to each scan.
* Calculation of aromaticity modified: \
`calc_eval_params.R`: AI will only be calculated for molecular formulas in which C > O + N + P
`calc_data_summary.R`: wa(AI) is now calculated from intensity weighted average element numbers.
# ume 0.2.8
### Version 0.2.12
* Automated re-calibration: \
`calc_recalibrate_ms.R`: At least 5 calibrants must now be detected in an analyses
for recalibration. Otherwise the respective analysis (file_id) will be removed
from the recalibration peaklist.
* Documentation
* Minor bug fixes
- function create_ume_formula_library() updated
- Vignette updated (installation procedure)
# ume 0.2.7
### Version 0.2.11
* Added a `NEWS.md` file to track changes to the package.
* Added a test version of `assign_formulas_new.R` that is more memory efficient
and faster (now based on data.table::foverlap())
* Applied pkgdown to generate a website for the ume package
- Wrapper function for Orbitrap added
- Copied mzDataTable::mzML2dataTable() function to UME, since mzDataTable is not available on CRAN
# ume 0.2.6
### Version 0.2.10
* Major changes in function documentations. Using @inheritDotParams, wrapper
functions now have argument descriptions of the sub-functions available.
- Changes in calibration procedure (`calc_recalibrate_ms.R`):\
calibr_list was extended by "E_coli_metabolome" for the calibration of metabolome samples
# ume 0.2.4
- Mass accuracy plot (uplot.freq_ma in `plot.R`):\
bug fix: calculation of median and quantile mass accuracies now ignores missing values.
* file_id now ALWAYS has to be numeric.
- Updates in documentation
### Version 0.2.9
- Calculation of aromaticity modified:\
`calc_eval_params.R`: AI will only be calculated for molecular formulas in which C \> O + N + P `calc_data_summary.R`: wa(AI) is now calculated from intensity weighted average element numbers.
### Version 0.2.8
- Automated re-calibration:\
`calc_recalibrate_ms.R`: At least 5 calibrants must now be detected in an analyses for recalibration. Otherwise the respective analysis (file_id) will be removed from the recalibration peaklist.
- Documentation
- Minor bug fixes
### Version 0.2.7
- Added a `NEWS.md` file to track changes to the package.
- Added a test version of `assign_formulas_new.R` that is more memory efficient and faster (now based on data.table::foverlap())
- Applied pkgdown to generate a website for the ume package
### Version 0.2.6
- Major changes in function documentations. Using @inheritDotParams, wrapper functions now have argument descriptions of the sub-functions available.
