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 metabolites in this set are the following: (-)riboflavine, 
#' 1,2-distearoyl-sn-glycero-3-phosphocholine, biotin, cholic acid, 
#' deoxycholic acid, L-methionine sulfoxide, thymine and uracil
#' @format
#' It is an 'xcmsSet' object of one sample with 276 features. Has 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(1).
"ex.cliqueGroups"