nmrdata 📦

Example datasets for 1D NMR spectral analysis in R

This data-only R package provides curated 1D proton NMR spectra of murine urine samples collected in a bariatric surgery study [1].

In addition to the processed dataset (bariatric), the package contains a minimal set of raw Bruker NMR experiment folders, stored under inst/extdata/.

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📁 Included Data

• Processed dataset (in data/ as .rda):

  • bariatric: NMR spectra and metadata from a bariatric surgery study
    • Pre-processed spectral matrix (X_pqn)
    • Chemical shift values (ppm)
    • Sample annotations (an)
    • Data acquisition and processing status information (meta)

• Raw data (in inst/extdata/):

  • Bruker experiment folders

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📦 Installation

Install from GitHub using:

# install.packages("remotes")
remotes::install_github("tkimhofer/nmrData")

Load the processed data (pending ExperimentHub ID assigment):

library(nmrdata)
library(ExperimentHub)

eh <- ExperimentHub()
bariatric <- eh[["EHxxxx"]]   # ID currently being assigned

Access raw files:

system.file("extdata", package = "nmrdata")

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🔗 Related Projects

• metabom8: High-performance R package for NMR-based metabolic profiling

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📜 License & Citation

MIT License © Torben Kimhofer
If you use this package, please cite the associated study [1]

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📚 References

[1] Li, Jia V., et al. (2011). Metabolic surgery profoundly influences gut microbial–host metabolic cross-talk. Gut, 60(9), 1214–1223.

Built and maintained by @tkimhofer