NMRデータ処理のためのRパッケージ(An R Package for NMR Data Processing)


2024-02-22 パシフィック・ノースウェスト国立研究所(PNNL)



nmrrr: 環境試料からのNMRスペクトルのビニングと可視化のための再現可能なワークフロー nmrrr: A Reproducible Workflow for Binning and Visualizing NMR Spectra From Environmental Samples

Kaizad F. Patel, Allison N. Myers-Pigg, Ben Bond-Lamberty, Morgan E. Barnes
Journal of Geophysical Research: Biogeosciences  Published: 15 December 2023

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Nuclear magnetic resonance (NMR) spectroscopy is a useful tool for detection and identification of molecular structural information, with increasing applications in environmental sciences. NMR instrument outputs are however heterogeneous and require extensive post-processing, creating barriers to their use and application by non-specialists. Here, we report on a new open-source R package, nmrrr, that processes and visualizes spectral data obtained from one-dimensional solution-state and solid-state NMR experiments; the package also performs relevant calculations commonly applied in natural organic matter communities, such as computing the relative abundance of various functional groups. We document the package’s installation, dependencies, and functions; and provide a standard workflow for processing NMR data. This package is currently available on CRAN and GitHub, and community contributions are welcome.

Plain Language Summary

Nuclear magnetic resonance (NMR) spectroscopy is used to detect and identify the structure of molecules, and it has become increasingly important in environmental science. The data produced from NMR analyses need a lot of additional processing in order to be useful. This makes it difficult for non-experts to use and apply this technique. We introduce a new R package “nmrrr” for processing and visualization of NMR data. This is an open-source package and can be integrated into existing NMR processing workflows. The package can be used to process spectra and peaks data, perform relative abundance calculations, and plot graphs of spectra. The nmrrr package is currently available on two platforms: CRAN and GitHub.

Key Points

  • The nmrrr package provides a reproducible workflow for binning and visualizing nuclear magnetic resonance (NMR) data
  • The package works for solid and solution-state experiments, as well as multiple solvents and nuclei
  • This package can be easily integrated into existing NMR workflows by users