Rdisop (version 1.32.0)

getMolecule: Calculate mass and isotope information for a molecule given as sum formula

Description

Parse the sum formula and calculate the theoretical exact mass and the isotope distribution.

Usage

getMolecule(formula, elements = NULL, z = 0, maxisotopes = 10)
getMass(molecule)
getFormula(molecule)
getIsotope(molecule, index)
getScore(molecule)
getValid(molecule)

Arguments

formula

Sum formula

elements

list of allowed chemical elements, defaults to full periodic system of elements

z

charge z of molecule for exact mass calculation

maxisotopes

maximum number of isotopes shown in the resulting molecules

molecule

an initialized molecule as returned by getMolecule() or the decomposeMass() and decomposeIsotope() functions

index

return the n-th isotope mass/abundance pair of the molecule

Value

getMolecule: A list with the elements

formula

repeated sum formula

mass

exact monoisotopic mass of molecule

score

probability, for given molecules a dummy value which is always 1.0

valid

result of neutrogen rule check

isotopes

a list of isotopes

getMass, getFormula and getScore: return the mass of the molecule as string or real value

Details

getMolecule() Parse the sum formula and calculate the theoretical exact monoisotopic mass and the isotope distribution. For a given element, return the different mass values.

References

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

Examples

# For Ethanol:
getMolecule("C2H6O")