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).
A PureLibrary object with 4 entries:
names of the metabolites
common grid for all spectra
data frame with each pure metabolite spectrum in column
number of protons of each metabolite
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
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