ASICSdata package contains an example of 1D NMR spectra for use with the
It includes a subset of the public dataset from Salek et al. (2007). The experiment has been designed to improve the understanding of early stage of type 2 diabetes mellitus (T2DM) development. The current dataset consists of \(^1\)H-NMR human metabolome obtained from 25 healthy volunteers and 25 T2DM patients. Raw 1D Bruker spectral data files were found in the MetaboLights database (https://www.ebi.ac.uk/metabolights/, study MTBLS1).
Salek R.M., Maguire M.L., Bentley E., Rubtsov D.V., Hough T., Cheeseman M., Nunez D., Sweatman B.C., Haselden J.N., Cox R.D., Connor S.C., Griffin J.L. (2007). A metabolomic comparison of urinary changes in type 2 diabetes in mouse, rat, and human. Physiological genomics, 29(2), 99-108. DOI: 10.1152/physiolgenomics.00194.2006
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. DOI: 10.1007/s11306-017-1244-5