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))
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.