nmrrr: A Reproducible Workflow for Binning and Visualizing NMR Spectra From Environmental Samples

Abstract

AbstractNuclear 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.