pattern_from_abundance: Compute theoretical isotopic patterns

In RuggeroFerrazza/IsotopicLabelling: A package for the analysis of MS isotopic patterns in labelling experiments

Description

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.

Usage

pattern_from_abundance(abundance, info, charge = 1)

Arguments

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 isotopic_information function
charge	Natural number, denoting the charge state of the target adduct (1,2,3,...). If not provided, it is 1 by default

Value

A vector representing the normalised isotopic pattern of the compound of interest, corresponding to the specified isotopic distribution

Author(s)

Ruggero Ferrazza

References

The function makes use of the ecipex R package

See Also

isotopic_information, ecipex

RuggeroFerrazza/IsotopicLabelling documentation built on May 9, 2019, 10:36 a.m.