monoisotopicMassCalculator: Monoisotopic Mass Calculator
In IDSL.UFA: United Formula Annotation (UFA) for HRMS Data Processing

View source: R/monoisotopicMassCalculator.R

monoisotopicMassCalculator

R Documentation

Monoisotopic Mass Calculator

Description

This function calculates monoisotopic mass of a molecular formula

Usage

monoisotopicMassCalculator(MoleFormVec, massAbundanceList,
LElements = length(massAbundanceList))

Arguments

`MoleFormVec`	A numerical vector molecular formula
`massAbundanceList`	A list of isotopic mass and abundance of elements obtained from the 'element_sorter' function
`LElements`	length of elements

Value

The monoisotopic mass

Examples

Elements <- c("C", "H", "O")
MoleFormVec <- c(2, 6, 1) # C2H6O
EL_mass_abundance <- element_sorter(ElementList = Elements, alphabeticalOrder = FALSE)
massAbundanceList <- EL_mass_abundance[["massAbundanceList"]]
MImass <- monoisotopicMassCalculator(MoleFormVec, massAbundanceList)

IDSL.UFA documentation built on May 31, 2023, 6:21 p.m.