MeHaloCoA

MeHaloCoA is an open source R package that fasten the detection of Cl or Br containing compounds in LC-hrMS data by using their distinct isotopic profile and their mass defect.

 Boss says: "Finding Cl or Br containing compounds in  LC-MS data is simple you can see it on the PC screen"

  Finding Cl or Br containing compounds in LC-MS data is not that "simple". I do agree any undergrad student can recognize by eye the distinct isotopic profile of Cl or Br containing compounds. But making that annotation manually is time consuming and prone to errors (e.g missing of small intensity ions). MeHaloCoA simplifies the process of manual annotation providing a higher-quality peak list in less time.

Download the latest version

Installation under R

install.packages("yguitton-MeHaloCoA-XXXXXX.tar.gz", type="source", repos=NULL)
library("MeHaloCoA")

install.packages("devtools")
library(devtools)
install_github("yguitton/mehalocoa")
library(MeHaloCoA)

Acknowledgement

MeHaloCoA was created by members of the ThalassOMICS core facility at the University of Nantes. The project is funded by Région Pays de la Loire

Screenshots

Key Features

MeHaloCoA is available as an R package. It is also designed to work inside a Graphical User Interface (see screen shot). A Galaxy implementation is also available in the metabolomics toolshed

Steps

• Step1 Peakpicking*
• Step2 Isotope detection & annotation

*Include all xcms preprocessing

Outputs

• Isotope Filtered Chromatogram (IFC)

• Extracted Ion Chromatogram's (EICs) & mass spectra for each peak

• Table file (halo_list.csv) with all detected peaks informations [RT, m/z, Chlorinated (TRUE/FALSE), Brominated(TRUE/FALSE)]

Tests data

A sample LC-hrMS file is available in the R package

Projects

MSeasy: GC-MS spectra clustering using HCA