getMolecule {Rdisop} | R Documentation

## Calculate mass and isotope information for a molecule given as sum formula

### Description

Parse the sum formula and calculate the theoretical exact mass and the isotope distribution.

### Usage

    getMolecule(formula, elements = NULL, z = 0)
    getMass(molecule)
    getFormula(molecule)
    getIsotope(molecule, index)
    getScore(molecule)
    getValid(molecule)

### Arguments

`formula` | Sum formula
`elements` | list of allowed chemical elements, defaults to full periodic system of elements
`z` | charge z of molecule for exact mass calculation
`molecule` | an initialized molecule as returned by getMolecule() or the decomposeMass() and decomposeIsotope() functions
`index` | return the n-th isotope mass/abundance pair of the molecule

### Details

getMolecule() Parse the sum formula and calculate the theoretical exact mass and the isotope distribution. For a given element, return the different mass values.

### Value

`getMolecule` | A list with the elements formula repeated sum formula mass exact mass of molecule score probability, for given molecules a dummy value which is always 1.0 valid result of neutrogen rule check isotopes a list of isotopes
`getMass, getFormula and getScore` | return the mass of the molecule as string or real value

### Author(s)

Steffen Neumann <sneumann@IPB-Halle.DE>

### References

For a description of the underlying IMS see: WABI Paper

### Examples

    # For Ethanol:
    getMolecule("C2H6O")

[Package Rdisop version 1.0.0 Index]