ume (version 1.5.2)

calc_number_assignment: Calculate Number of Molecular Formula Assignments per Peak

Description

This function calculates the number of molecular formula (mf) assignments for each individual peak (peak_id) within a specified mass spectrum (ms_id). It counts the occurrences of molecular formulas assigned to each peak and returns a vector of counts corresponding to the number of assignments for each unique combination of mass spectrum ID, peak ID, and molecular formula.

Usage

calc_number_assignment(ms_id, peak_id, mf, ...)

Value

A vector of integer counts representing the number of molecular formula assignments for each unique combination of mass spectrum ID, peak ID, and molecular formula.

Arguments

ms_id

A vector containing the mass spectrum ID for each peak.

peak_id

A vector containing the peak ID for each peak.

mf

Character vector of molecular formula(s) (e.g., c("C10H23NO4", "C10H24N4O2S")).

...

Additional arguments passed to methods.

See Also

Other calculations: calc_data_summary(), calc_dbe(), calc_eval_params(), calc_exact_mass(), calc_ideg(), calc_ma(), calc_neutral_mass(), calc_nm(), calc_norm_int(), calc_number_occurrence(), calc_recalibrate_ms()

Examples

ms_ids <- c("file1", "file1", "file2", "file2", "file3")
peak_ids <- c(1, 2, 2, 3, 4)
mfs <- c("C10H10N2O8", "C10H12N2O8", "C10H10N2O8", "C10H11NOS4", "C10H24N4O2S")
n_assignments <- calc_number_assignment(ms_id = ms_ids, peak_id = peak_ids, mf = mfs)
print(n_assignments)

mf_data_demo[, calc_number_assignment(file_id, peak_id, mf)]