rcpp_get_molecule: Calculate Exact Mass and Isotope Distribution using the...
In enviGCMS: GC/LC-MS Data Analysis for Environmental Science
rcpp_get_molecule R Documentation
Calculate Exact Mass and Isotope Distribution using the HORIZON Engine
Description
Computes exact monoisotopic mass, DBE, and theoretical isotopic pattern using the HORIZON engine.
Usage
rcpp_get_molecule(formula, z = 0L, maxisotopes = 10L, resolution = 0, fwhm = 0)
Arguments
formula
Character string of the molecular formula (e.g. "C6H12O6", "H2O").
z
Integer charge state (default: 0).
maxisotopes
Maximum number of isotopic peaks to return (default: 10).
resolution
Mass resolution (m / FWHM) for merging fine isotope peaks (default: 0).
fwhm
Full width at half maximum in Da for isotope peak merging (default: 0).
Value
A list compatible with Rdisop::getMolecule.
enviGCMS documentation built on Oct. 10, 2026, 5:06 p.m.
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| rcpp_get_molecule | R Documentation |
Calculate Exact Mass and Isotope Distribution using the HORIZON Engine
Description
Computes exact monoisotopic mass, DBE, and theoretical isotopic pattern using the HORIZON engine.
Usage
rcpp_get_molecule(formula, z = 0L, maxisotopes = 10L, resolution = 0, fwhm = 0)
Arguments
formula |
Character string of the molecular formula (e.g. "C6H12O6", "H2O"). |
z |
Integer charge state (default: 0). |
maxisotopes |
Maximum number of isotopic peaks to return (default: 10). |
resolution |
Mass resolution (m / FWHM) for merging fine isotope peaks (default: 0). |
fwhm |
Full width at half maximum in Da for isotope peak merging (default: 0). |
Value
A list compatible with Rdisop::getMolecule.
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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