Rdisop (version 1.32.0)

initializeCHNOPS: Initialize (a subset of) elements of the periodic system of elements (PSE)

Description

Initialize the information about name, mass and isotopes. To reduce the number of decomposition hypotheses, subsets of elements can be created.

Usage

initializeCHNOPS()       
initializeCHNOPSMgKCaFe()
initializePSE()       
initializeElements(names)

Arguments

names

vector of element names within PSE

Value

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()))

Details

These functions return full, pre-defined or user-defined (sub-) lists of elements.

References

For a description of the underlying IMS see: see citation("Rdisop")

Isotope patterns obtained through wikipedia.org

See Also

getMolecule

Examples

# For Ethanol:
elements <- initializeCHNOPS()