mz_iso_target: Identify LC-MS target isotopes

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

Description

mz_iso_target takes a molecular formula and tracer element(s) to determine which molecular isotopes should be measured by LC-MS.

Usage

mz_iso_target(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.

Value

A list containing a tibble of annotated isotope targets and the output of mz_iso_annotate.

Examples

mz_iso_target("C3H4O3", tracer = c("C", "H"))

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