correct_chem_formula: Correct chemical formulas
In szymczak-lab/preprocessHighResMS: Preprocessing of spectra data from high resolution mass spectrometry

Orders elements in chemical formulas alphabetically and adds 1 for elements that occur only once.

1	correct_chem_formula(chem.forms, isotopes)

`chem.forms`	Vector of character strings with chemical formulas.
`isotopes`	dataframe with stable isotopes (see `isotopes`)

Vector of character strings with corrected chemical formulas

library(enviPat)
data("isotopes")

correct_chem_formula(chem.forms = c("C44H92NO6P", "C6H12O6"),
                     isotopes = isotopes)

szymczak-lab/preprocessHighResMS documentation built on Oct. 6, 2020, 12:50 a.m.

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