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RnmrQuant1D: a package dedicated to 1D proton NMR quantification

hal.structure.identifierBiologie du fruit et pathologie [BFP]
hal.structure.identifierMetaboHUB-Bordeaux
hal.structure.identifierPlateforme Bordeaux Metabolome
hal.structure.identifierUnité de recherche sur les Biopolymères, Interactions Assemblages [BIA]
hal.structure.identifierBIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure
dc.contributor.authorJACOB, Daniel
dc.date.accessioned2025-07-16T02:04:21Z
dc.date.available2025-07-16T02:04:21Z
dc.date.conference2025-06-11
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/207340
dc.description.abstractEnThis 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.sponsorshipProjet vin authenticité en RMN - ANR-21-CE21-0014
dc.language.isoen
dc.rights.urihttp://creativecommons.org/licenses/by-nc/
dc.subject.enNMR
dc.subject.enMetabolism
dc.subject.enQuantitative 1H NMR
dc.subject.enpour l'Agriculture l'Alimentation et l'Environnement INRAE -France
dc.subject.enpour l'Agriculture
dc.subject.enl'Alimentation et l'Environnement
dc.subject.enINRAE -France
dc.title.enRnmrQuant1D: a package dedicated to 1D proton NMR quantification
dc.typeAutre communication scientifique (congrès sans actes - poster - séminaire...)
dc.subject.halSciences du Vivant [q-bio]
dc.subject.halInformatique [cs]/Bio-informatique [q-bio.QM]
bordeaux.hal.laboratoriesBiologie du Fruit & Pathologie (BFP) - UMR 1332*
bordeaux.institutionUniversité de Bordeaux
bordeaux.institutionINRAE
bordeaux.conference.title17 JS RFMF - Juin 2025 - Paris
bordeaux.countryFR
bordeaux.conference.cityParis ( France)
bordeaux.peerReviewedoui
hal.identifierhal-05157597
hal.version1
hal.invitednon
hal.proceedingsnon
hal.conference.end2025-06-13
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-05157597v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.au=JACOB,%20Daniel&rft.genre=conference


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