specmine (version 3.1.6)

spectra_options: Information on the library of NMR reference spectra in our package.

Description

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

Usage

data("spectra_options")

Format

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.

References

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.

Examples

# NOT RUN {
data(spectra_options)
# }