nmrrr

This script is designed for batch processing and analysis of NMR results in R (nmrrr).

Use this script for:
(a) plotting spectra
(b) calculating relative abundance of functional groups
(c) peak assignments

Before using this script, NMR spectra must be processed in MestreNova (phase corrected, baseline corrected, deconvoluted, peak picked, normalized).

2021-06-09 update: We are currently streamlining this workflow by converting the script into reproducible functions. They can be found in code/nmrrr_workflow/. -KFP

2021-07-10 update: The vignettes directory contains tutorials on how to use this package. The .md files are the rendered Markdown reports, and the .Rmd files are the source files for the reports. - KFP

Example spectra:
spectra processed in MestreNova, with automated Global Spectral Deconvolution.
Water peak removed during processing. Avoid using DMSO and water regions for further analyses.

spectra plot version 1: with banded regions for bins

This is good for visualization, not necessarily ideal for manuscripts.

spectra plot version 2: with bracketed regions for bins

Preferred for manuscripts.

These bins were obtained from Mitchell et al. 2018, Soil Systems.
(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) α-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); and (7) amide (7.8–8.4 ppm). The peak at 2.50 ppm arises from the solvent (DMSO-d6).

BINS USED

These are the options available in the file 0-NMR_BINS.csv