This tool has been developped & designed to offer support with chemisty and mass spectrometry calculation and visualization purposes. It encompasses a variety of functions that should enhance the QoL of mass experts and/or chemist by offering a intuitive and efficient graphic interface dedicated to chemistry and mass spectrometry.
Caution
This project is still under developpment.
page 3 - compute compound mass
page 4 - compute adduct mass list
page 5 - predict formula from mass
page 6 - generate compond pools from mass
page 7 - build analytic chemical sequence for mass spectrometry
page 8 - MGF spectrum vizualizer
- shiny
- shinydashboard
- shinyBS
- shinyalert
- shinyjs
- markdown
- DT
- tidyverse
- dplyr
- stringr
- stringi
- httr
- ggplot2
- ggpmisc
- plotly
- ggpubr
- magrittr
- ptable
Simply open the "app.R" in Rstudio then click "Run App"
Or
In command line, do:
runApp("app.R")`
All functions and utilities embedded resulted from the collaboration of mass spectrometry expert (Kathleen Rousseau, PhD), chemist expert (Lise Boulard, PhD) and bioinformatic expert (Arnaud Meng, PhD). Metabolomic Core Facility of Pasteur Institute (Paris).
Arnaud Meng, PhD, Institut Pasteur, Paris, FR