decomposeIsotopes {Rdisop} | R Documentation

## Mass Decomposition of Isotope Patterns

### Description

Calculate the elementary compositions from an exact Mass or Isotope Pattern, obtained e.g.\ by FTICR or TOF mass spectrometers

### Usage

    decomposeMass(mass, ppm=2.0, mzabs=0.0001, elements=NULL, filter=NULL,
    z=0, maxisotopes = 10, minElements="C0", maxElements="C999999")
    decomposeIsotopes(masses, intensities, ppm=2.0, mzabs=0.0001,
    elements=NULL, filter=NULL,  z=0, maxisotopes = 10, minElements="C0", maxElements="C999999")
    isotopeScore(molecule, masses, intensities, elements = NULL, filter = NULL, z = 0)

### Arguments

`mass` | A single exact mass (or m/z value)
`masses` | A vector of masses (or m/z values) of an isotope cluster
`intensities` | Abolute or relative intensities of the `masses` peaks
`ppm` | allowed deviation of hypotheses from given mass
`mzabs` | absolute deviation in dalton (mzabs and ppm will be added)
`z` | charge z of m/z peaks for calculation of real mass. 0 is for auto-detection
`maxisotopes` | maximum number of isotopes shown in the resulting molecules
`elements` | list of allowed chemical elements, defaults to CHNOPS
`minElements, maxElements` | Molecular formulas, which contain lower and upper boundaries of allowed formula respectively
`filter` | NYI, will be a selection of DU, DBE and Nitrogen rules
`molecule` | a molecule as obtained from getMolecule() or decomposeMass / decomposeIsotopes

### Details

Sum formulas are calculated which explain the given mass or isotope pattern.

### Value

A list of molecules, which contain the sub-lists

`formula` | potential formulae
`mass` | exact monoisotopic mass of hypothesis
`score` | calculated score
`isotopes` | a list of isotopes

### Author(s)

Steffen Neumann <sneumann@IPB-Halle.DE>

### References

For a description of the underlying IMS see: see citation("Rdisop")

### See Also

`decomposeMass`

### Examples

    # For Glutamate:
    decomposeIsotopes(c(147.0529,148.0563), c(100.0,5.561173))

[Package Rdisop version 1.54.0 Index]