Match your ms1 spectra to a ms2 — ms2_ms1

We are matching your ms1 to your supplied ms2 by looking at the difference between the mz and rt.

Usage

ms2_ms1_compare(ms2_files, mpactr_object, mz_tolerance, rt_tolerance)

Arguments

ms2_files: a list of all your mgf, mzml, or mzxml files.
mpactr_object: your mpactr object created from import_all_data()
mz_tolerance: your mass-charge ratio tolerance in ppm (parts per million).
rt_tolerance: your retention time tolerance.

Value

returns a mass_data object of all of the ms2 and ms1 matches.

Examples

data <-
   import_all_data(peak_table =
                   mums2::mums2_example("botryllus_pt_small.csv"),
                   metadata =
                   mums2::mums2_example("boryillus_metadata.csv"),
                   format = "None")


matched_data <- ms2_ms1_compare(mums2_example("botryllus_v2.gnps.mgf"),
 data, 1, 6)
#> Reading: /home/runner/work/_temp/Library/mums2/extdata/botryllus_v2.gnps.mgf ...
#> 17/349 peaks have an MS2 spectra.