Description Usage Arguments Details Value Author(s) Examples
Simple arithmetic modifications of sum formulae.
1 2 | 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.
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 |
Steffen Neumann <sneumann@IPB-Halle.DE>
1 2 | # For proton-Adduct of Ethanol:
subMolecules("C2H7O", "H")
|
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