R/ex.cliqueGroups.R

In cliqueMS: Annotation of Isotopes, Adducts and Fragmentation Adducts for in-Source LC/MS Metabolomics Data

#' @title Example m/z processed data
#'
#' @description
#' This dataset contains a mass sprectrometry data of metabolite standards
#' MS1 analyses were performed using an UHPLC system 
#' (1290 series, Agilent Technologies) coupled to
#' a 6550 ESI-QTOF MS (Agilent Technologies) operated in positive (ESI+)
#' electrospray ionization mode.
#'
#' The original mzdata, which can be found at
#' "CliqueMS: a computational tool for annotating in-source metabolite
#' ions from LC-MS untargeted metabolomics data based on a coelution
#' similarity network" Senan et al, 2019 Bioinformatics
#' https://doi.org/10.1093/bioinformatics/btz207
#'
#' The raw data was filtered from scan 0 to 700 with Proteowizard
#' mzconvert in order to have an smaller file
#'
#' The metabolites in this example set are the following: 
#' thymine and uracil
#' @format
#' It is an 'xcmsSet' object of one sample with 126 features. Has been
#' obtained with parameters ppm = 15, method = "centWave",
#' peakwidth = c(5,20), snthresh = 10.
#' then features have been splitted into cliques with getCliques, with default
#' parameters and filter = T. Before getCliques it was used set.seed(2).
"ex.cliqueGroups"
#' @examples
#' data(ex.cliqueGroups)