decomposeIsotopes | R Documentation |

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

```
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)
```

`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 |

`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 |

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

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 |

Steffen Neumann <sneumann@IPB-Halle.DE>

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

`decomposeMass`

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

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