initializeCHNOPS {Rdisop} | 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
formula |
repeated sum formula |
mass |
exact mass of molecule |
isotopes |
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: WABI Paper
Isotope patterns obtained through wikipedia.org
# For Ethanol: elements <- initializeCHNOPS()