NMR peak identification (urine samples)

Identify given regions and return a data frame with plausible assignations in human urine samples. The data frame contains the column "Bouatra_2013" showing if the proposed metabolite was reported in this publication as regular urinary metabolite.

nmr_identify_regions_urine(
  ppm_to_assign,
  num_proposed_compounds = 5,
  verbose = FALSE
)

Arguments

ppm_to_assign

A vector with the ppm regions to assign

num_proposed_compounds

set the number of proposed metabolites sorted by the number times reported in the HMDB: HMDB_urine.

verbose

Logical value. Set it to TRUE to print additional information

Value

a data frame with plausible assignations.

See also

Other peak detection functions: Pipelines, nmr_baseline_threshold(), nmr_detect_peaks_plot_overview(), nmr_detect_peaks_plot(), nmr_detect_peaks_tune_snr(), nmr_detect_peaks(), nmr_identify_regions_blood(), nmr_identify_regions_cell(), nmr_integrate_regions()

Other peak integration functions: Pipelines, get_integration_with_metadata(), nmr_identify_regions_blood(), nmr_identify_regions_cell(), nmr_integrate_peak_positions(), nmr_integrate_regions()

Examples

# We identify regions from from the corresponding ppm storaged in a vector.
ppm_to_assign <- c(
    4.060960203, 3.048970634, 2.405935596,
    3.24146865, 0.990616851, 1.002075066, 0.955325548
)
identification <- nmr_identify_regions_urine(ppm_to_assign, num_proposed_compounds = 5)