initializeCHNOPS: Initialize (a subset of) elements of the periodic system of...
In sneumann/Rdisop: Decomposition of Isotopic Patterns
initializeCHNOPS R Documentation
Initialize (a subset of) elements of the periodic system of
elements (PSE)
Description
Initialize the information about name, mass and isotopes.
To reduce the number of decomposition hypotheses,
subsets of elements can be created.
Usage
initializeCHNOPS()
initializeCHNOPSMgKCaFe()
initializePSE()
initializeElements(names)
Arguments
names
vector of element names within PSE
Details
These functions return full, pre-defined or user-defined (sub-) lists of elements.
Value
A list with the elements
name
repeated sum formula
mass
nominal mass of molecule
isotope
a list of isotopes
The initializeCharges() is special, since it allows to parse charges
such as getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))
Author(s)
Steffen Neumann <sneumann@IPB-Halle.DE>
References
For a description of the underlying IMS see:
see citation("Rdisop")
Isotope patterns obtained through wikipedia.org
See Also
getMolecule
Examples
# For Ethanol:
elements <- initializeCHNOPS()
sneumann/Rdisop documentation built on Feb. 21, 2023, 2:16 a.m.
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| initializeCHNOPS | R Documentation |
Initialize (a subset of) elements of the periodic system of elements (PSE)
Description
Initialize the information about name, mass and isotopes. To reduce the number of decomposition hypotheses, subsets of elements can be created.
Usage
initializeCHNOPS() initializeCHNOPSMgKCaFe() initializePSE() initializeElements(names)
Arguments
names |
vector of element names within PSE |
Details
These functions return full, pre-defined or user-defined (sub-) lists of elements.
Value
A list with the elements
name |
repeated sum formula |
mass |
nominal mass of molecule |
isotope |
a list of isotopes |
The initializeCharges() is special, since it allows to parse charges
such as getMolecule("H3O+", elements=c(initializeCHNOPS(),initializeCharges()))
Author(s)
Steffen Neumann <sneumann@IPB-Halle.DE>
References
For a description of the underlying IMS see: see citation("Rdisop")
Isotope patterns obtained through wikipedia.org
See Also
getMolecule
Examples
# For Ethanol: elements <- initializeCHNOPS()
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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