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

In Rdisop: Decomposition of Isotopic Patterns

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

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()))

Author(s)

Steffen Neumann <[e-mail]>

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()

Rdisop documentation built on Nov. 8, 2020, 5:40 p.m.