nmr_relabund {nmrrr}

Compute relative abundance for each sample

Description

Compute relative abundance of compound classes for each sample.

Usage

nmr_relabund(dat, method)

Arguments

dat

Processed spectral data, output from (a) nmr_import_spectra and nmr_assign_bins; or (b) nmr_import_peaks

method

The method for calculating relative abundance. Options include (a) "AUC", integrating the spectral region within each bin; (b) "peaks", adding areas of peaks if a peak-picked file is provided.

Value

A data.frame with columns describing relative contributions of compound classes. Compound classes are determined by selecting the desired binset.

Author(s)

Kaizad Patel

Examples

sdir <- system.file("extdata", "kfp_hysteresis", "peaks_mnova_multiple", package = "nmrrr")
peaks <- nmr_import_peaks(path = sdir, method = "multiple columns")
peaks <- nmr_assign_bins(peaks, bins_Clemente2012)
nmr_relabund(peaks, "peaks")