specmine (version 2.0.3)

choose_nmr_references: Choose the metabolites' spectra to be the reference.

Description

This function returns the reference spectra, according to the characteristics chosen (frequency, nucleus, solvent, pH and temperature). Only the frequency and nucleus arguments are obligatory.

Usage

choose_nmr_references(frequency, nucleus, solvent = NULL, ph = NULL,
  temperature = NULL)

Arguments

frequency

Frequency of the reference spectra, in Hz. Must either be 400, 500 or 600.

nucleus

Atomic nuclei. Possible values: "1H", "13C"

solvent

If given, the solvent of the sample. Possbile values: "100%_DMSO"; "5%_DMSO"; "acetone+DMSO+tetramethylurea"; "acetone+DMSO+tetramethylurea"; "C"; "CCl4"; "CD3OD"; "CDCl3"; "cyclohexane"; "D2O"; "DMSO-d6"; "DMSO-d6+HCl"; "neat"; "TMS"; "Water".

ph

If given, a number corresponding to the sample's pH or a vector of length two indicating a pH interval.

temperature

If given, the temperature of the sample, in Celsius. Must either be 25 or 50.

Value

Returns a list with the reference spectra that have the chosen characteristics. Each spectra is a list with two elements: a list of the chemical shifts and and a list of the respective intensities.

Examples

# NOT RUN {
##Gives all the reference spectra with a frequency of 500 Hz and the nucleus 1H:
ref=choose_nmr_references(500, "1H")
# }