predictIsoPattern: Prediction of isotope pattern

In michaelwitting/masstrixR: Annotation of MS based metabolomics data

Description

This function predicts the isotope pattern for a given ion formula and adduct definition.

Usage

predictIsoPattern(ionFormula, charge, plotit = FALSE, treshold = 0.01,
  resolution = 50000)

Arguments

ionFormula	The formula of the ion for which the isotopic pattern shall be calculated, e.g. C6H12O6Na for the M+Na adduct of glucose
charge	Charge of the ion.
plotit	Boolean value if the isotope pattern shall be plotted
treshold	Intensity treshold for lowest isotope
resolution	resolution of the MS

Value

Returns a MSnbase Spectrum 1 object containing the calculated isotope pattern

Examples

predictIsoPattern("C6H12O6Na", charge = 1)

michaelwitting/masstrixR documentation built on Nov. 8, 2019, 8:12 p.m.