addMolecules: Add/subtract sum formulae
Description
Simple arithmetic modifications of sum formulae.
Usage
addMolecules(formula1, formula2, elements = NULL, maxisotopes = 10)
subMolecules(formula1, formula2, elements = NULL, maxisotopes = 10)
Arguments
elements
list of allowed chemical elements, defaults to full
periodic system of elements
maxisotopes
maximum number of isotopes shown in the resulting
molecules
Value
A list with the elements
- formula
- repeated sum formula
- mass
- exact monoisotopic mass of molecule
- score
- dummy value, always 1.0
- isotopes
- a list of isotopes
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.
Examples
Run this code# For proton-Adduct of Ethanol:
subMolecules("C2H7O", "H")
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