View source: R/molecular_formulas.R
generateMF | R Documentation |
Exhaustive molecular formula generation for a specified molecular mass.
generateMF( mass, ppm = 1, charge = 0, element_ranges = suitableElementRanges(mass) )
mass |
molecular mass |
ppm |
parts per million error tolerance |
charge |
total charge |
element_ranges |
named list of element ranges |
A tibble
containing the generated molecular formulas, their theoretical mass and their PPM error.
generateMF(342.11621, element_ranges = list(C = c(0,12), H = c(0,22), O = c(0,11)))
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