getMolecule | R Documentation |
Parse the sum formula and calculate the theoretical exact mass and the isotope distribution.
getMolecule(formula, elements = NULL, z = 0, maxisotopes = 10)
getMass(molecule)
getIsotope(molecule, index)
getFormula(molecule)
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. |
maxisotopes |
Maximum number of isotopes shown for the resulting molecule. |
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()
will parse the sum formula and calculate the
theoretical exact monoisotopic mass and the isotope distribution. For a
given element, return the different mass values.
Since of version 1-65-3, if a charge is specified, the exact mass of the
molecule will be reduced or increased by n-times the electron mass (depending
on the sign). Also, isotopic masses will additionally be devided by the
charge specified to reflect what would be measured in HR-MS.
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.
Steffen Neumann <sneumann@IPB-Halle.DE>
For a description of the underlying IMS see citation("Rdisop")
# Ethanol
getMolecule("C2H6O")
Add the following code to your website.
For more information on customizing the embed code, read Embedding Snippets.