get_neutral_monoisotopic: get_neutral_monoisotopic
In robertyoung3/PFCdetective: Utilities for Analyzing Mass Spectrometry Data for Perfluorinated Compounds (PFCs)
Description
Usage
Arguments
Value
Examples
View source: R/get_neutral_monoisotopic.R
Description
This function converts a molecular formula into its neutral monoisotopic mass.
Usage
1
Arguments
formula
a character string containing a molecular formula
Value
numeric containing the neutral monoisotopic mass
Examples
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formula = "C8 H1 F15 O2" ## PFOA with spaces
get_neutral_monoisotopic(formula)
formula = "C8HO2F15" ## PFOA without spaces and subscript = 1
get_neutral_monoisotopic(formula)
formula = "H1 O2 F15 C8" ## PFOA scrambled
get_neutral_monoisotopic(formula)
formula = "C27H46O" ## cholesterol
get_neutral_monoisotopic(formula)
formula = "C27H40OD6" ## d6-cholesterol; returns D as [2H]
get_neutral_monoisotopic(formula)
robertyoung3/PFCdetective documentation built on June 5, 2020, 2:37 p.m.
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Description Usage Arguments Value Examples
View source: R/get_neutral_monoisotopic.R
Description
This function converts a molecular formula into its neutral monoisotopic mass.
Usage
1 |
Arguments
formula |
a character string containing a molecular formula |
Value
numeric containing the neutral monoisotopic mass
Examples
1 2 3 4 5 6 7 8 9 10 11 12 13 14 | formula = "C8 H1 F15 O2" ## PFOA with spaces
get_neutral_monoisotopic(formula)
formula = "C8HO2F15" ## PFOA without spaces and subscript = 1
get_neutral_monoisotopic(formula)
formula = "H1 O2 F15 C8" ## PFOA scrambled
get_neutral_monoisotopic(formula)
formula = "C27H46O" ## cholesterol
get_neutral_monoisotopic(formula)
formula = "C27H40OD6" ## d6-cholesterol; returns D as [2H]
get_neutral_monoisotopic(formula)
|
R Package Documentation
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Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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