nmr_assign_bins: Assign compound classes using the chosen binset

In bpbond/nmrrr: Binning and Visualizing NMR Spectra in Environmental Samples

Assign compound classes using the chosen binset

Description

Assign group (bin name) to each row of the data based on the ppm column.

Usage

nmr_assign_bins(dat, binset)

Arguments

dat	Input dataframe. This could be spectral data, or peak picked data. Must include a 'ppm' column for compound class assignment
binset	A binset; e.g. bins_Clemente2012, bins_Hertkorn2013, etc., or a similarly-structured data frame

Value

The input data with a new group column whose entries are drawn from the binset. Entries will be NA if a ppm value does not fall into any group.

Author(s)

Kaizad Patel

Examples

sdir <- system.file("extdata", "kfp_hysteresis", "spectra_mnova", package = "nmrrr")
spec <- nmr_import_spectra(path = sdir, method = "mnova")
nmr_assign_bins(spec, bins_Clemente2012)

bpbond/nmrrr documentation built on Aug. 26, 2023, 6:53 p.m.