R: NMR grouping bins from Lynch et al. (2019).

bins_Lynch2019 {nmrrr}

R Documentation

NMR grouping bins from Lynch et al. (2019).

Description

NMR grouping bins from Lynch et al. (2019), using D2O as solvent. (1) methyl, methylene, and methane bearing protons (0.6–1.6 ppm) ; (2) unsaturated functional groups (1.6–3.2 ppm), including ketone, benzylic, and alicyclic-bearing protons; (3) unsaturated, heteroatomic compounds, including O-bearing carbohydrates, ethers, and alcohols (3.2–4.5 ppm); (4) conjugated, double bond functionalities, including aromatic, amide, and phenolic structures (6.5–8.5 ppm).

Usage

bins_Lynch2019

Format

A data frame with 4 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