qry4ms

Description 📑

The Shiny App for making an MS query:

• Generates an individual .ms or .mgf file from user-provided MS spectra in MS1 & MS2 levels for a single compound. Spectra can be provided in .txt or pasted directly from the clipboard.
• Generated .ms / .mgf files were tested as inputs in SIRIUS, and NIST MS Search.
• Filters by precursor mass and relative abundance, which provides a tidy formatting for the search query in MS fragmentation libraries.
• Static/Interactive MS1 & MS2 spectra.
• Builds a mirror plot from the reference spectra, and calculates similarity and matched peaks based on MsCoreUtils.
• Computes Isotopic Pattern Distribution and Monoisotopic Mass for chemical formula based on envipat.
• Calculates Adducts Map based on MetaboCoreUtils.
• Generates Molecular Formula based on Rdisop.
• Interprets MS1 spectra based on InterpretMSSpectrum.
• Calculates Mass Error.

Launch the App 🚀

Shiny deployment
https://plyush1993.shinyapps.io/qry4ms/

Run locally
Install:

if (!require("BiocManager", quietly = TRUE)) {
    install.packages("BiocManager")
}
if (!require("remotes", quietly = TRUE)) {
    install.packages("remotes")
}
remotes::install_github("plyush1993/qry4ms", INSTALL_opts = "--no-multiarch")

or

if (!requireNamespace("pak", quietly = TRUE)) install.packages("pak")
pak::pak("plyush1993/qry4ms")

Run:

qry4ms::run_qry4ms()

Important

The App's script was compiled using R version 4.1.2

Contact 📬

Please send any comment, suggestion or question you may have to the author (Dr. Ivan Plyushchenko):