decomposeIsotopes {Rdisop} | 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) 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)
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 |
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 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: WABI Paper
# For Glutamate: decomposeIsotopes(c(147.0529,148.0563), c(100.0,5.561173))