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Get the selected isotopologues at certain MS data
Getisotopologues(formula = "C12OH6Br4", charge = "1", width = 0.3)
the molecular formula. C12OH6Br4 means BDE-47 as default
the charge of that molecular. 1 in EI mode as default
the width of the peak width on mass spectrum. 0.3 as default for low resolution mass spectrum.
# NOT RUN { # show isotopologues for BDE-47 Getisotopologues(formula = 'C12OH6Br4') # }
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