addMolecules | R Documentation |
Simple arithmetic modifications of sum formulae.
addMolecules(formula1, formula2, elements = NULL, maxisotopes = 10)
subMolecules(formula1, formula2, elements = NULL, maxisotopes = 10)
formula1 |
Sum formula. |
formula2 |
Sum formula. |
elements |
list of allowed chemical elements, defaults to full periodic system of elements. |
maxisotopes |
maximum number of isotopes shown in the resulting molecules. |
'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.#'
The input vector formula1 either amended or reduced by formula2.
# Remove the proton-Adduct from Ethanol
subMolecules("C2H7O", "H")
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