pure_library {ASICS} | R Documentation

## Pure spectra library

### Description

The 1D 1H NMR spectra of 191 reference compounds were collected to build the default library of reference spectra. These compounds have been prepared and measured using a Bruker Avance III HD spectrometer in the MetaToul - AXIOM Site at Toulouse (France). For more details on the preparation, please see Tardivel et al. (2017).

### Format

A PureLibrary object with 4 entries:

sample.name

  names of the metabolites

ppm.grid

  common grid for all spectra

spectra

  data frame with each pure metabolite spectrum in column

nb.protons

  number of protons of each metabolite

### References

Tardivel P., Canlet C., Lefort G., Tremblay-Franco M., Debrauwer L., Concordet D., Servien R. (2017). ASICS: an automatic method for identification and quantification of metabolites in complex 1D 1H NMR spectra. Metabolomics, 13(10): 109. https://doi.org/10.1007/s11306-017-1244-5

[Package ASICS version 1.0.1 Index]