RnmrQuant1D: a package dedicated to 1D proton NMR quantification
| hal.structure.identifier | Biologie du fruit et pathologie [BFP] | |
| hal.structure.identifier | MetaboHUB-Bordeaux | |
| hal.structure.identifier | Plateforme Bordeaux Metabolome | |
| hal.structure.identifier | Unité de recherche sur les Biopolymères, Interactions Assemblages [BIA] | |
| hal.structure.identifier | BIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure | |
| dc.contributor.author | JACOB, Daniel | |
| dc.date.accessioned | 2025-07-16T02:04:21Z | |
| dc.date.available | 2025-07-16T02:04:21Z | |
| dc.date.conference | 2025-06-11 | |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/207340 | |
| dc.description.abstractEn | 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). | |
| dc.description.sponsorship | Projet vin authenticité en RMN - ANR-21-CE21-0014 | |
| dc.language.iso | en | |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc/ | |
| dc.subject.en | NMR | |
| dc.subject.en | Metabolism | |
| dc.subject.en | Quantitative 1H NMR | |
| dc.subject.en | pour l'Agriculture l'Alimentation et l'Environnement INRAE -France | |
| dc.subject.en | pour l'Agriculture | |
| dc.subject.en | l'Alimentation et l'Environnement | |
| dc.subject.en | INRAE -France | |
| dc.title.en | RnmrQuant1D: a package dedicated to 1D proton NMR quantification | |
| dc.type | Autre communication scientifique (congrès sans actes - poster - séminaire...) | |
| dc.subject.hal | Sciences du Vivant [q-bio] | |
| dc.subject.hal | Informatique [cs]/Bio-informatique [q-bio.QM] | |
| bordeaux.hal.laboratories | Biologie du Fruit & Pathologie (BFP) - UMR 1332 | * |
| bordeaux.institution | Université de Bordeaux | |
| bordeaux.institution | INRAE | |
| bordeaux.conference.title | 17 JS RFMF - Juin 2025 - Paris | |
| bordeaux.country | FR | |
| bordeaux.conference.city | Paris ( France) | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-05157597 | |
| hal.version | 1 | |
| hal.invited | non | |
| hal.proceedings | non | |
| hal.conference.end | 2025-06-13 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-05157597v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.au=JACOB,%20Daniel&rft.genre=conference |
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