rawNMRdata: Raw 1D Bruker/text spectra from Salek _et al._ (2007)

In GaelleLefort/ASICSdata: Example of 1D NMR spectra data for ASICS package

Description

This dataset is a subset of the public datasets from Salek et al. (2007). The experiment has been designed to improve the understanding of early stage of type 2 diabetes mellitus (T2DM) development. $^1$H-NMR human metabolome was obtained from 25 healthy volunteers and 25 T2DM patients. Raw 1D Bruker spectra were obtained from the MetaboLights database (https://www.ebi.ac.uk/metabolights/, study MTBLS1).
The dataset contains 50 spectra (columns in TXT file) and 31087 chemical shifts (rows in TXT file). Row names in the TXT file indicate the chemical shifts in ppm.

Format

Raw 1D spectra (Brucker or txt formats)

Source

https://www.ebi.ac.uk/metabolights/MTBLS1

References

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

See Also

designData

Examples

# Raw 1D Bruker spectra
data_path <- system.file("extdata", "Human_diabetes_example",
                         package = "ASICSdata")
dir(data_path)
                         
# txt file
data_path <- system.file("extdata", "spectra_diabetes_example.txt",
                         package = "ASICSdata")
spectra <- read.table(data_path, header = TRUE, row.names = 1)
dim(spectra)

GaelleLefort/ASICSdata documentation built on May 26, 2019, 7:26 a.m.