pure_library

The 1D 1H NMR spectra of 175 reference compounds were collected to build the
spectral library. These compounds have been prepared and recorded using a
Bruker Avance III HD spectrometer in the MetaToul - AXIOM Site at Toulouse
(France).

With a set of pure metabolite spectra, ASICS quantifies
metabolites concentration in a complex spectrum. The identification of
metabolites is performed by fitting a mixture model to the spectra of the
library with a sparse penalty. The method and its statistical properties are
described in Tardivel et al. (2017) <doi:10.1007/s11306-017-1244-5>.

Ga<c3><ab>lle Lefort

ASICS

Automatic Statistical Identification in Complex Spectra

R<c3><a9>mi Sevien

Patrick Tardivel

Nathalie Villa-Vialaneix

pure_library function

A list of 4 elements:<dl class="dl-horizontal">
 <dt>name</dt><dd>names of the metabolites</dd>
 <dt>grid</dt><dd>common grid for all spectra</dd>
 <dt>spectra</dt><dd>a data frame with each pure metabolite spectrum in column</dd>
 <dt>nb_protons</dt><dd>number of protons of each metabolite</dd>
</dl>

Format

Pure spectra library — pure_library

A list of 4 elements:<dl class='dl-horizontal'>
 <dt>name</dt><dd>names of the metabolites</dd>
 <dt>grid</dt><dd>common grid for all spectra</dd>
 <dt>spectra</dt><dd>a data frame with each pure metabolite spectrum in column</dd>
 <dt>nb_protons</dt><dd>number of protons of each metabolite</dd>
</dl>

pure_library: Pure spectra library

Description

Arguments

Format

References