UFSA_hill_molecular_formula_printer: Print Hill Molecular Formula

In IDSL.FSA: Fragmentation Spectra Analysis (FSA)

Print Hill Molecular Formula

Description

This function produces molecular formulas from a list numerical vectors in the Hill notation system

Usage

UFSA_hill_molecular_formula_printer(MolVecMat, Elements, LElements = length(Elements))

Arguments

MolVecMat	A matrix of numerical vectors of molecular formulas in each row.
Elements	A vector string of the used elements.
LElements	LElements

Value

A vector of molecular formulas

Examples

Elements <- c("C", "H", "O", "N", "Br", "Cl")
MoleFormVec1 <- c(2, 6, 1, 0, 0, 0) # C2H6O
MoleFormVec2 <- c(8, 10, 2, 4, 0 ,0) # C8H10N4O2
MoleFormVec3 <- c(12, 2, 1, 0, 5, 3) # C12H2Br5Cl3O
MolVecMat <- rbind(MoleFormVec1, MoleFormVec2, MoleFormVec3)
H_MolF <- UFSA_hill_molecular_formula_printer(MolVecMat, Elements)

IDSL.FSA documentation built on July 9, 2023, 6:45 p.m.