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 1.2.0 Index]