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