merge_atoms: merge_atoms

In MASHUOA/HiTMaP: A collection of tools for imaging MS data processing

merge_atoms

Description

This is a function that merge the atoms to a melecule atom list .

Usage

merge_atoms(
  atoms,
  addelements,
  check_merge = F,
  mode = c("add", "ded"),
  multiplier = c(1, 1)
)

Arguments

atoms	the file name of candidate list
addelements	the folder that contains candidate list
check_merge	Check the final formula for any negative number of atom(s).
mode	add the elements to the formula by using "add", and deduct the elements by using "ded".
multiplier	Two number to define the atom and adding elements' proportion respectively.

Value

an atom list

Examples

merge_atoms(atoms=get_atoms("C7H13O8P"),addelements=list(H=1),check_merge=T,mode="ded",multiplier=c(1,2))

MASHUOA/HiTMaP documentation built on Nov. 14, 2024, 5:23 p.m.