mz_iso_annotate: Annotate isotope table

In wmoldham/mzrtools: Make Molecular Formulas Useful for Mass Spectrometry Applications

Description

mz_iso_annotate generates a tibble enumerating all possible isotopes of a molecule and annotates this with the mass or m/z of each isotope based on the polarity setting and the nominal mass shift of the isotope.

Usage

mz_iso_annotate(molecule, polarity = "negative")

Arguments

molecule	A string containing a molecular formula (e.g., "C2H7NO3S"). Structural formulas containing parentheses are not acceptable. Charges may be included, but the charge count should follow the sign (e.g., "C10H16N5O13P3-3").
polarity	Type of m/z to return. Accepts one of "neutral", which returns the monoisotopic mass; "positive", which returns the [M+H]+ mass; or "negative", which returns the [M-H]- mass.

Value

A named list containing the molecule elements, stable isotopes, scan polarity, and a tibble of annotated isotope information.

Examples

mz_iso_annotate("C5H8O5")
mz_iso_annotate("C5H8O5", polarity = "negative")

wmoldham/mzrtools documentation built on Oct. 26, 2020, 2:40 p.m.