Changes in version 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)

                       Changes in version 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)

                        Changes in version 0.3.9                        

  - minor modifications to trigger update on server shn01

                        Changes in version 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

                 Changes in version 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)

                        Changes in version 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()

                        Changes in version 0.3.5                        

  - CRAN badge
  - modified module of selectInputWithButtons to be better tested

                 Changes in version 0.3.4 (2025-11-11)                  

  - App GUI improved (better selection of individual results)
  - default python environment switched to conda

                        Changes in version 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

                        Changes in version 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

                        Changes in version 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()

                        Changes in version 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

                        Changes in version 0.2.4                        

  - predict() renamed to run_script()
  - detection of python and script path platform specific
  - script evaluation platform specific

                        Changes in version 0.2.3                        

  - script path hardcoded; reticulate not used

                        Changes in version 0.2.2                        

  - moved reticulate to Suggest in Description if python installation
    and script is found

                        Changes in version 0.2.1                        

  - modified fiora installation using a conda environment

                        Changes in version 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

                     Changes in version 0.0.0.9000                      

  - initial GitHub submission