mz_iso_resolve: Identify isotopes unresolved from targets

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

Description

mz_iso_resolve will return the molecular isotopes of interest (e.g., M0 or label-containing) and those isotopes that cannot be resolved from these targets by the mass spectrometer.

Usage

mz_iso_resolve(molecule, tracer = "C", 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").
tracer	A vector of elements labeled by the tracer.
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.
...	Passes the arguments nominal_resolution (default 70,000) and nominal_mz (default 200) used to determine the delta m/z below which peaks are considered unresolved.

Value

A list containing a tibble of unresolved isotopes and the output of mz_iso_target.

Examples

mz_iso_resolve("C5H8O5")
mz_iso_resolve("C5H8O5", tracer = c("C", "H"))

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