Get the selected isotopologues at certain MS data — getisotopologues • enviGCMS

Get the selected isotopologues at certain MS data

Usage

getisotopologues(formula = "C6H11O6", charge = 1, width = 0.3, cutoff = 0.05)

Arguments

formula: the molecular formula. 'C6H11O6' as default
charge: the charge of that molecular. 1 in EI mode as default
width: the width of the peak width on mass spectrum. 0.3 as default for low resolution mass spectrum.
cutoff: numeric, minimum relative abundance (fraction of base peak) to consider, default 0.05 (5%).

Examples

if (FALSE) { # \dontrun{
# show isotopologues
getisotopologues(formula = 'C6H11O6', charge = 1, width = 0.3)
} # }