nmr_identify_regions_urine: NMR peak identification (urine samples)

In AlpsNMR: Automated spectraL Processing System for NMR

Description

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.

Usage

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_identify_regions_blood(), nmr_identify_regions_cell(), nmr_integrate_regions(), regions_from_peak_table(), validate_nmr_dataset_peak_table()

Other peak integration functions: Pipelines, computes_peak_width_ppm(), nmr_identify_regions_blood(), nmr_identify_regions_cell(), nmr_integrate_regions(), validate_nmr_dataset_peak_table()

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)

AlpsNMR documentation built on April 1, 2021, 6:02 p.m.