getMolecule {Rdisop}R Documentation

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)
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
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

Details

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

Value

getMolecule A list with the elements
formula
repeated sum formula
mass
exact 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

Author(s)

Steffen Neumann <sneumann@IPB-Halle.DE>

References

For a description of the underlying IMS see: WABI Paper

Examples

# For Ethanol:
getMolecule("C2H6O")

[Package Rdisop version 1.2.0 Index]