RnmrQuant1D: a package dedicated to 1D proton NMR quantification
JACOB, Daniel
Biologie du fruit et pathologie [BFP]
MetaboHUB-Bordeaux
Plateforme Bordeaux Metabolome
Unité de recherche sur les Biopolymères, Interactions Assemblages [BIA]
BIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure
Biologie du fruit et pathologie [BFP]
MetaboHUB-Bordeaux
Plateforme Bordeaux Metabolome
Unité de recherche sur les Biopolymères, Interactions Assemblages [BIA]
BIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure
JACOB, Daniel
Biologie du fruit et pathologie [BFP]
MetaboHUB-Bordeaux
Plateforme Bordeaux Metabolome
Unité de recherche sur les Biopolymères, Interactions Assemblages [BIA]
BIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure
< Reduce
Biologie du fruit et pathologie [BFP]
MetaboHUB-Bordeaux
Plateforme Bordeaux Metabolome
Unité de recherche sur les Biopolymères, Interactions Assemblages [BIA]
BIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure
Language
en
Autre communication scientifique (congrès sans actes - poster - séminaire...)
This item was published in
17 JS RFMF - Juin 2025 - Paris, 2025-06-11, Paris ( France).
English Abstract
This package was initially developed as part of an ANR project on wine authenticity (ANR-21-CE21-0014). However, it is generic enough to be used on other biological and/or food matrices. This involves the implementation ...Read more >
This package was initially developed as part of an ANR project on wine authenticity (ANR-21-CE21-0014). However, it is generic enough to be used on other biological and/or food matrices. This involves the implementation of an analytical protocol allowing quantification from an external standard. The approach is based on 1) an internal peak peaking followed by a deconvolution, also called peak fitting, 2) an identification of the zones for each compound using a quantification profile, grouping all the parameters in the same file, 3) a calibration using external standards. The quantification profile allows you to configure all the steps of spectrum processing, from preprocessing to identification and integration, then to quantification of the targeted chemical compounds in the sample. It is to be noted that this quantification profile strongly depends on analytical conditions, namely the NMR field and sequence used, but also on the type of biological samples (wine, fruits, ...). This package was designed to fully automate absolute quantifications on well-targeted compounds and samples, according to a specific analytical protocol to be used routinely by non-experts (use of Jupyter notebooks or encapsulated in a Galaxy workflow). To this end, it has been successfully used to quantify nearly 40 compounds (organic acids, amino acids, alcohol, polyols, polyphenols, sugars, esters and aldehydes) in wine (white and red) from two sequences (zgpr and noesy) according to a specific analytical protocol (Guillaume Leleu et al. 2024, https://doi.org/10.58233/IMGGSIME). This package, written in R, is open source (https://github.com/djacob65/RnmrQuant1D) and a complete tutorial is available online (https://github.com/djacob65/RnmrQuant1D/wiki).Read less <
English Keywords
NMR
Metabolism
Quantitative 1H NMR
pour l'Agriculture l'Alimentation et l'Environnement INRAE -France
pour l'Agriculture
l'Alimentation et l'Environnement
INRAE -France
ANR Project
Projet vin authenticité en RMN - ANR-21-CE21-0014
Origin
Hal importedCollections