initializeCHNOPS {Rdisop}R Documentation

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

Details

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

Value

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()))

Author(s)

Steffen Neumann <sneumann@IPB-Halle.DE>

References

For a description of the underlying IMS see: WABI Paper

Isotope patterns obtained through wikipedia.org

See Also

getMolecule

Examples

# For Ethanol:
elements <- initializeCHNOPS()

[Package Rdisop version 1.4.0 Index]