get_info_isotopes: Isotope information

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

Description

Based on functions in R package enviPat.

Usage

get_info_isotopes(chem.forms, isotopes, rel_to = 0, threshold = 20)

Arguments

chem.forms	Vector of character strings with chemical formulas.
isotopes	dataframe with stable isotopes (see isotopes).
rel_to	Integer (0, 1, 2, 3 or 4). Probability definition (see isopattern).
threshold	Numeric (1-100). Probability below which isotope peaks can be omitted (see isopattern).

Value

data frame with the following information about each feature:

• chemical.form.adduct: chemical formula of adduct

• chemical.form: original chemical formula

• adduct.name: adduct used

• charge: charge of adduct

• chemical.form.isotope: chemical formula of isotope of adduct

• m.z: theoretical mz value of isotope

• abundance: theoretical abundance of isotope peak. Most abundant isotope has value of 100

• id: unique identifier (<chemical.form>.<chemical.form.isotope>)

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