initializeCHNOPS | R Documentation |
Initialize the information about name, mass and isotopes. To reduce the number of decomposition hypotheses, subsets of elements can be created.
initializeCHNOPS()
initializeCHNOPSMgKCaFe()
initializePSE()
initializeElements(names)
names |
vector of element names within PSE |
These functions return full, pre-defined or user-defined (sub-) lists of elements.
A list with the elements
name |
repeated sum formula |
mass |
nominal mass of molecule |
isotope |
a list of isotopes |
The initializeCharges() is special, since it allows to parse charges
such as getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))
Steffen Neumann <sneumann@IPB-Halle.DE>
For a description of the underlying IMS see: see citation("Rdisop")
Isotope patterns obtained through wikipedia.org
getMolecule
# For Ethanol:
elements <- initializeCHNOPS()
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