NEWS.md

In fioRa: Mass-Spectra Prediction Using the FIORA Model

v0.3.4 by [e-mail]

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

v0.3.3 by [e-mail]

• 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

v0.3.2 by [e-mail]

• included test_data object in the package
• modified the run_script() function to accept a data frame with multiple lines as input

v0.3.1 by [e-mail]

• 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()

v0.2.5 by [e-mail]

• 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

v0.2.4 by [e-mail]

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

v0.2.3 by [e-mail]

• script path hardcoded; reticulate not used

v0.2.2 by [e-mail]

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

v0.2.1 by [e-mail]

• modified fiora installation using a conda environment

v0.1.1 by [e-mail]

• 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

v0.0.0.9000 by [e-mail]

• initial GitHub submission

fioRa documentation built on Nov. 11, 2025, 5:11 p.m.