Description Usage Arguments Value Author(s) References See Also
Function that computes the theoretical pattern of the specified compound, given the abundance of the labelling isotope X. The function returns a vector of normalised theoretical intensities, where the maximum signal is set to 100; the related masses are in the "target" vector contained in the input list.
1 | pattern_from_abundance(abundance, info, charge = 1)
|
abundance |
Isotopic abundance of the labelling isotope X (either ^2H or ^13C); number between 0 and 1 |
info |
Named list containing isotopic information,
output of the |
charge |
Natural number, denoting the charge state of the target adduct (1,2,3,...). If not provided, it is 1 by default |
A vector representing the normalised isotopic pattern of the compound of interest, corresponding to the specified isotopic distribution
Ruggero Ferrazza
The function makes use of the ecipex
R package
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