Get Molecular Formula Predictions

Returns all of the molecular formula predictions.

Usage

get_molecular_formula_preds(mass_data)

Arguments

mass_data

The object generated from ms2_ms1_compare().

Value

a character vector contain all of your predicted molecular formulas.

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, 0.1, 1)
#> Reading: /home/runner/work/_temp/Library/mums2/extdata/botryllus_v2.gnps.mgf ...
#> 1/349 peaks have an MS2 spectra.

matched_data <- compute_molecular_formulas(matched_data,
                                           number_of_threads = 2)
#> Calculating potential molecular formulas...
#> Calculating fragmentation trees...
#> 1/1 chemical formulas were predicted

get_molecular_formula_preds(matched_data)
#> [1] "C17H57N13O17P2S3"