R: NMR grouping bins from Hertkorn et al. (2013).

bins_Hertkorn2013 {nmrrr}

R Documentation

NMR grouping bins from Hertkorn et al. (2013).

Description

NMR grouping bins from Hertkorn et al. (2013), using MeOD as solvent. (1) aliphatics, HCCC (0.0-1.9); (2) acetate analogs and CRAM (carboxyl-rich alicyclic materials), HCX (1.9-3.1); (3) carbohydrate-like and methoxy, HCO (3.1-4.9); (4) olefinic HC=C (5.3-7.0); (5) aromatic (7.0-10.0).

Usage

bins_Hertkorn2013

Format

A data frame with 5 rows and 5 variables:

number: Bin number
group: Name of bin group
start: ppm shift range, lower limit
stop: ppm shift range, upper limit
description: Description of the bin group

Note

The NMR spectrum can be split into several bins, based on chemical shift (ppm). Binsets are specific to nuclei and solvents and by definition are open on the left and closed on the right; for example, a bin of (0,1) includes 1 but not 0.

Source