pure_library: Pure spectra library

In ASICS: Automatic Statistical Identification in Complex Spectra

Description

The 1D 1H NMR spectra of 175 reference compounds were collected to build the spectral library. These compounds have been prepared and recorded using a Bruker Avance III HD spectrometer in the MetaToul - AXIOM Site at Toulouse (France).

Format

A list of 4 elements:

name

names of the metabolites

grid

common grid for all spectra

spectra

a 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 Jan. 23, 2018, 5:51 p.m.