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)
decomposeIsotopes(masses, intensities, ppm=2.0, mzabs=0.0001, elements=NULL, filter=NULL,  z=0)
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
elements list of allowed chemical elements, defaults to CHNOPS
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 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: WABI Paper

See Also

decomposeMass

Examples

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

[Package Rdisop version 1.4.0 Index]