Get the selected isotopologues at certain MS data

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Description

Get the selected isotopologues at certain MS data

Usage

1
Getisotopologues(formula = "C12OH6Br4", charge = "1", width = 0.3)

Arguments

formula

the molecular formula. C12OH6Br4 means BDE-47 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.