Create edges spectra

Description

This function create edges based on fragmentation spectra similarity

Usage

create_edges_spectra(
  input = get_params(step = "create_edges_spectra")\$files\$spectral\$raw,
  output = get_params(step = "create_edges_spectra")\$files\$networks\$spectral\$edges\$raw,
  name_source = get_params(step = "create_edges_spectra")\$names\$source,
  name_target = get_params(step = "create_edges_spectra")\$names\$target,
  method = get_params(step = "create_edges_spectra")\$similarities\$methods\$edges,
  threshold = get_params(step = "create_edges_spectra")\$similarities\$thresholds\$edges,
  matched_peaks = get_params(step =
    "create_edges_spectra")\$similarities\$thresholds\$matched_peaks,
  ppm = get_params(step = "create_edges_spectra")\$ms\$tolerances\$mass\$ppm\$ms2,
  dalton = get_params(step = "create_edges_spectra")\$ms\$tolerances\$mass\$dalton\$ms2,
  qutoff = get_params(step = "create_edges_spectra")\$ms\$thresholds\$ms2\$intensity
)

Arguments

input Query file containing spectra. Currently an ‘.mgf’ file
output Output file.
name_source Name of the source features column
name_target Name of the target features column
method Similarity method
threshold Minimal similarity to report
matched_peaks Minimal number of matched peaks
ppm Relative ppm tolerance to be used
dalton Absolute Dalton tolerance to be used
qutoff Intensity under which ms2 fragments will be removed.

Value

The path to the created spectral edges

Examples

library("tima")

copy_backbone()
go_to_cache()
get_file(
  url = get_default_paths()$urls$examples$spectra_mini,
  export = get_params(step = "create_edges_spectra")$files$spectral$raw
)
create_edges_spectra()
unlink("data", recursive = TRUE)