CorMID (version 0.3.1)

CalcTheoreticalMDV: 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,
  algo = c("CorMID", "Rdisop")
)

Value

A matrix of theoretical mass distribution vectors.

Arguments

fml

The chemical formula of the compound.

nbio

Provide the number of biological carbon within fml explicitly.

nmz

Provide the number of measured isotopes of fml explicitly.

algo

algo.

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.

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)
#CalcTheoreticalMDV(fml = fml, nmz = 4, nbio = 2, algo="Rdisop")

# from Vignette
fml <- "C21Si5"
round(CalcTheoreticalMDV(fml = fml, nbio = 21, nmz = 21)[-(5:19), -(5:19)], 4)