getAdductMassesFromFormula: Calculate Exact Masses of Fixed Adducts from Molecular...
In schymane/RChemMass: Various Cheminformatic, Curation and Mass Spectrometry Functions
Description
Usage
Arguments
Value
Author(s)
See Also
Examples
View source: R/ChemicalCuration.R
Description
A small wrapper function to calculate selected MS-relevant exact masses
for fixed adducts from a molecular formula
using enviPat.
Usage
1
getAdductMassesFromFormula(MolForm)
Arguments
MolForm
Molecular formula used to calculate the adduct masses.
Value
Returns the monoisotopic mass, [M+H]+, [M+NH4]+, [M+Na]+, [M-H]- and [M+FA-H]-
masses in a named list. If no H is present for [M-H]-, NA is returned.
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
getSuspectFormulaMass, enviPat,
getSuspectMasses.
Examples
1
2
3
4
getAdductMassesFromFormula("C12H12")
getAdductMassesFromFormula("C8H3D3Cl2O3")
getAdductMassesFromFormula("C9H6D3ClO3")
getAdductMassesFromFormula("C6H6")
schymane/RChemMass documentation built on Jan. 25, 2021, 5:45 a.m.
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Description Usage Arguments Value Author(s) See Also Examples
View source: R/ChemicalCuration.R
Description
A small wrapper function to calculate selected MS-relevant exact masses for fixed adducts from a molecular formula using enviPat.
Usage
1 | getAdductMassesFromFormula(MolForm)
|
Arguments
MolForm |
Molecular formula used to calculate the adduct masses. |
Value
Returns the monoisotopic mass, [M+H]+, [M+NH4]+, [M+Na]+, [M-H]- and [M+FA-H]- masses in a named list. If no H is present for [M-H]-, NA is returned.
Author(s)
Emma Schymanski <emma.schymanski@uni.lu>
See Also
getSuspectFormulaMass, enviPat,
getSuspectMasses.
Examples
1 2 3 4 | getAdductMassesFromFormula("C12H12")
getAdductMassesFromFormula("C8H3D3Cl2O3")
getAdductMassesFromFormula("C9H6D3ClO3")
getAdductMassesFromFormula("C6H6")
|
R Package Documentation
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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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