get_info_adduct: Adduct calculations

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

Description

Based on functions in R package enviPat.

Usage

get_info_adduct(
  chem.forms,
  adduct.name = "M+H",
  adducts,
  isotopes,
  threshold = 20,
  rel_to = 0
)

Arguments

chem.forms	Vector of character strings with chemical formulas.
adduct.name	Character. Name of adduct to be calculated (see adducts for possible adduct names).
adducts	dataframe with common adducts (see adducts).
isotopes	dataframe with stable isotopes (see isotopes).
threshold	Numeric (1-100). Probability below which isotope peaks can be omitted (see isopattern).
rel_to	Integer (0, 1, 2, 3 or 4). Probability definition (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.