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

In sneumann/Rdisop: Decomposition of Isotopic Patterns

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

initializeElements(names)

.getElement(name, elements = NULL)

initializeCHNOPS()

initializeCHNOPSMgKCaFe()

initializeCHNOPSNaK()

initializePSE()

initializeCharges()

Arguments

names	Vector of element names within PSE.
name	Chemical element name (abbr.).
elements	Character vector of chemical element names.

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 function 'initializeCharges' is special, since it allows to parse charges as shown in examples.

Author(s)

Steffen Neumann <[e-mail]>

References

For a description of the underlying IMS see citation("Rdisop"). Isotope patterns were obtained through wikipedia.org

Examples

initializeCHNOPS()
getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))

sneumann/Rdisop documentation built on Dec. 14, 2024, 7:10 a.m.