spectra_options: Information on the library of NMR reference spectra in...
In specmine.datasets: Data Sets for 'specmine'

This dataset provides all the information on the library of NMR spectra used as references in NMR metabolite identification

1	spectra_options

A data frame with 1816 observations on the following 9 variables. Each observation corresponds to a spectrum in our library.

SPCMNS: a character vector with the spetcra IDs.
SPCMNM: a character vector with the metabolite IDs of the corresponding spectra.
FREQUENCY: a character vector with the frequencies under which the spectra were obtained.
NUCLEUS: a character vector mentioned the nucleus examined. All observations are '1H'.
PH: a character vector with the pH of the samples from which the spectra were obtained. May contain missing values.
TEMPERATURE: a character vector with the temperature under which the spectra were obtained. May contain missing values.
SOLVENT: a character vector with the solvent of the samples from which the spectra were obtained.
ORIGINAL_DATABASE_ID: whenever available, a character vector with the ID of the corresponding spectra from the database it was originally acquired from.
DATABASE: a character vector specifying from which database the spectra were taken from.

The spectra were taken from the following databases: HMDB (https://hmdb.ca), BMRB (http://www.bmrb.wisc.edu) and SDBS (https://sdbs.db.aist.go.jp). Some spectra were internally acquired and are mentioned as OUR in the DATABASE variable.

specmine.datasets documentation built on Feb. 18, 2021, 1:09 a.m.