create_insilico_mixture_template {MGMS2}

create_insilico_mixture_template

Description

This function generates an intial template for simulated mass spectra.

Usage

create_insilico_mixture_template(mono.info, mz.tol = 0.5)

Arguments

mono.info

An output of gather_summary.

mz.tol

A m/z tolerance in Da. (Default: 0.5)

Value

A data frame which contains simulated m/z, log intensity, and normalized intensity values of peaks.

Examples

spectra.processed.A <- process_monospectra(
   file=system.file("extdata", "listA.txt", package="MGMS2"),
   mass.range=c(1000,2200))
spectra.processed.B <- process_monospectra(
   file=system.file("extdata", "listB.txt", package="MGMS2"),
   mass.range=c(1000,2200))
spectra.processed.C <- process_monospectra(
   file=system.file("extdata", "listC.txt", package="MGMS2"),
   mass.range=c(1000,2200))
spectra.mono.summary.A <- summarize_monospectra(
   processed.obj=spectra.processed.A,
   species='A', directory=tempdir())
spectra.mono.summary.B <- summarize_monospectra(
   processed.obj=spectra.processed.B,
   species='B', directory=tempdir())
spectra.mono.summary.C <- summarize_monospectra(
   processed.obj=spectra.processed.C,
   species='C', directory=tempdir())
mono.info=gather_summary(c(spectra.mono.summary.A, spectra.mono.summary.B, spectra.mono.summary.C))
template <- create_insilico_mixture_template(mono.info)