NEWS
fioRa 0.3.16
- plot_spec() can modify size of depicted chemical structures
- plot_spec() better handles xlim and ylim when user zoomes
- UI elements in output section are better structured
- test data results are shown upon startup (precalculated)
fioRa 0.3.10
- plot_spec() function is now exported (it allows to overlay chemical structures
on a spectrum plot)
- minor fix correcting the position of SMILES subplots (had been shifted to the
right plot border on Server)
fioRa 0.3.9
- minor modifications to trigger update on server shn01
fioRa 0.3.8
- spectra intensities can be scaled to a user selected maximum value
- invalid formula/adduct combinations are removed upon import
- stereo isomer intensities are combined and only the highest isomer formula is kept/depicted
- spectra table shows formula and adduct additionally
fioRa 0.3.7 (2026-01-23)
- several improvements regarding the shiny app
- plot output for spectra improved a lot, i.e. isomeric peaks are combined now,
neutral losses are computed between fragments in addition to the precursor,
annotation can be omitted for minor peaks, all sum formulas are depicted using
subscript for numbers to improve readability, font size was increased
- Help page received some input (very basic, for first time users)
fioRa 0.3.6
read_fiora() now exported function
- result can be converted to object of class
Spectra (see Spectra package)
- result can be written to a file path only (no console output)
- parallel conda environments for different FIORA versions are now supported by
using the
conda_name parameter in install_fiora()
fioRa 0.3.5
- CRAN badge
- modified module of selectInputWithButtons to be better tested
fioRa 0.3.4 (2025-11-11)
- App GUI improved (better selection of individual results)
- default python environment switched to conda
fioRa 0.3.3
run_script gains an argument fmt which allows to export results in a data frame
- additional test_that tests implemented to prepare for CRAN release
fioRa 0.3.2
- included
test_data object in the package
- modified the
run_script() function to accept a data frame with multiple
lines as input
fioRa 0.3.1
- updated to fiora model
1.0.1
- increased resolution of spectra plots in app
- allowed to use different fiora models (from different python environments)
in function run_script()
fioRa 0.2.5
- neutral losses shown in spectra plots
- sum formulas corrected for H number using the adduct annotation of fiora
- sum formulas scaled to comparable size in spectra plots
fioRa 0.2.4
- predict() renamed to run_script()
- detection of python and script path platform specific
- script evaluation platform specific
fioRa 0.2.3
- script path hardcoded; reticulate not used
fioRa 0.2.2
- moved reticulate to Suggest in Description if python installation and script is found
fioRa 0.2.1
- modified fiora installation using a conda environment
fioRa 0.1.1
- Shiny App working on shinyapps.io
- local function
predict is working
- spectrum plot is showing formulas and molecular structures
- several testthat tests implemented
- ReadMe and News.md set up
fioRa 0.0.0.9000
- initial GitHub submission