This function converts spectra to queries.
Usage
spectra_to_queries(
spectra = NULL,
export = "data/interim/queries.tsv",
beta_1 = 1,
beta_2 = 0.5,
dalton = 0.01,
decimals = 4L,
intensity_min = 0,
ions_max = 10L,
n_skel_min = 5L,
n_spec_min = 3L,
ppm = 30,
fscore_min = 0,
precision_min = 0,
recall_min = 0,
zero_val = 0
)Arguments
- spectra
Spectra path
- export
Export path
- beta_1
Beta parameter of the single ion F-score calculation. Default to 1.0
- beta_2
Beta parameter of the total F-score calculation. Default to 0.5
- dalton
Tolerance in Dalton. Default to 0.01
- decimals
Number of decimals for rounding. Default to 4L
- intensity_min
Minimal intensity. Default to 0.0
- ions_max
Maximal number of ions in the query. Default to 10L
- n_skel_min
Minimal number of individuals per skeleton. Default to 5L
- n_spec_min
Minimal number of individuals where a signal has to be found. Default to 3L
- ppm
Tolerance in parts per million Default to 30.0
- fscore_min
Minimal single ion F-score. Default to 0.0
- precision_min
Minimal single ion precision. Default to 0.0
- recall_min
Minimal single ion recall. Default to 0.0
- zero_val
Zero value for intensity. Default to 0.0