pure_library: Pure spectra library

In ASICS: Automatic Statistical Identification in Complex Spectra

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

ASICS documentation built on Nov. 8, 2020, 8:19 p.m.