| CalcTheoreticalMDV {CorMID} | R Documentation |
CalcTheoreticalMDV.
Description
CalcTheoreticalMDV will compute the Mass Distribution Vectors
of isotopologues as it is used for correction matrix in CorMID computations.
Usage
CalcTheoreticalMDV(fml = NULL, nbio = NULL, nmz = NULL)
Arguments
fml |
The chemical formula of the compound. |
nbio |
Provide the number of biological carbon within |
nmz |
Provide the number of measured isotopes of |
Details
CalcTheoreticalMDV basically is a convenience function using Rdisop
to generate the isotopologue distribution at natural abundance of ^{13}C
for a given formula.
It will break this down into a matrix where the components of the MID constitute
the rows and the expected relative ion intensities are within the columns.
The number of exported ion intensities and MID components can be limited
if numeric values for nmz and/or nbio are provided as parameters.
Value
A matrix of theoretical mass distribution vectors.
Examples
# standard distribution matrix
fml <- "C5H6Si1"
CalcTheoreticalMDV(fml = fml)
# extend to more columns (number of measured ions) if required
CalcTheoreticalMDV(fml = fml, nmz = 4)
# limit to a smaller number of biological carbon (i.e. if compounds are silylated)
CalcTheoreticalMDV(fml = fml, nmz = 4, nbio = 2)