getMolecule {Rdisop} | R Documentation |
Parse the sum formula and calculate the theoretical exact mass and the isotope distribution.
getMolecule(formula, elements = NULL, z = 0) getMass(molecule) getFormula(molecule) getIsotope(molecule, index) getScore(molecule) getValid(molecule)
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 |
getMolecule() Parse the sum formula and calculate the theoretical exact mass and the isotope distribution. For a given element, return the different mass values.
getMolecule |
A list with the elements
|
getMass, getFormula and getScore |
return the mass of the molecule as string or real value |
Steffen Neumann <sneumann@IPB-Halle.DE>
For a description of the underlying IMS see: WABI Paper
# For Ethanol: getMolecule("C2H6O")