R: NMR grouping bins from Mitchell et al. (2018).

bins_Mitchell2018 {nmrrr}

R Documentation

NMR grouping bins from Mitchell et al. (2018).

Description

NMR grouping bins from Mitchell et al. (2018), using DMSO-D6 as solvent. (1) aliphatic polymethylene and methyl groups (0.6–1.3 ppm); (2) N- and O-substituted aliphatic (1.3–2.9 ppm); (3) O-alkyl (2.9–4.1 ppm); (4) alpha-proton of peptides (4.1–4.8 ppm); (5) anomeric proton of carbohydrates (4.8–5.2 ppm); (6) aromatic and phenolic (6.2–7.8 ppm); (7) amide (7.8–8.4 ppm).

Usage

bins_Mitchell2018

Format

A data frame with 7 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