addMolecules {Rdisop}R Documentation

Add/subtract sum formulae

Description

Simple arithmetic modifications of sum formulae.

Usage

addMolecules(formula1, formula2, elements = NULL)
subMolecules(formula1, formula2, elements = NULL)

Arguments

formula1 Sum formula
formula2 Sum formula
elements list of allowed chemical elements, defaults to full periodic system of elements

Details

addMolecules() adds the second argument to the first. subMolecules() subtracts the second argument from the first.

This can be useful to revert e.g. adduct/fragment formation found in ESI mass spectrometry, or to mimick simple chemical reactions. No chemical checks are performed.

Value

A list with the elements
formula
repeated sum formula
mass
exact mass of molecule
score
dummy value, always 1.0
isotopes
a list of isotopes

Author(s)

Steffen Neumann <sneumann@IPB-Halle.DE>

Examples

# For proton-Adduct of Ethanol:
subMolecules("C2H7O", "H")

[Package Rdisop version 1.2.0 Index]