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NMRProcFlow : A graphical and interactive tool dedicated to batch processing of 1D spectra for NMR based metabolomics, qNMR analysis and ssNMR kinetics

hal.structure.identifierUnité de recherche sur les Biopolymères, Interactions Assemblages [BIA]
hal.structure.identifierBIBS - Plateforme Bioressources : Imagerie, Biochimie & Structure
dc.contributor.authorDEBORDE, Catherine
hal.structure.identifierBiologie du fruit et pathologie [BFP]
dc.contributor.authorMOING, Annick
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.accessioned2025-08-02T02:04:32Z
dc.date.available2025-08-02T02:04:32Z
dc.date.conference2025-06-02
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/207403
dc.description.abstractEnNMRProcFlow1 (nmrprocflow.org) is a web-based tool for processing batches of 1D 1H, 13C and 31P NMR spectra. It was initiated for 1D 1H NMR-based metabolomics and developed at Bordeaux Metabolome Facility in interaction with NMR specialists and the French metabolomics community, and finalized as part of the French MetaboHUB infrastructure. Processing 1D NMR spectra requires an expert eye, particularly because of partial overlapping of peaks and especially certain uncontrolled shifts of resonances within a set of 1H spectra. The aim of NMRProcFlow is to help the expert in this task, without the need for programming skills, in a graphical and interactive way. NMRProcFlow covers all the steps involved in processing NMR spectra and preparing quantification data for export. Raw data from Bruker, Agilent/Varian, JEOL, RS2D, and Magritek, as well as the manufacturer-independent format developed by the community, nmrML, are all supported. NMRProcFlow allows processing files to be saved and exported for replay on a set of similar NMR spectra, to address processing reproducibility issue. Moreover, the possibility of visualizing the experimental factor levels within the NMR spectra set through a spectral viewer makes the tool valuable to create links between the experimental design and subsequent statistical analyses, and thus facilitates interactions between biologists, chemists and NMR spectroscopists which is crucial for metabolomics or authenticity studies. In addition, NMRProcFlow allows experts to build their own spectra processing workflows, in order to become models applicable to similar NMR spectra sets, i.e. stated as use-cases.For qNMR, exemplary use cases concern the analysis of ascorbic acid in acerola-based food supplements2, of a range of metabolites in urine3, and of pyroglutamic acid in wine4. For solid state NMR, one of the newest use cases concerns kinetics measurements using 13C variable contact-time cross polarization magic angle spinning (VCT-CPMAS) of bio-based materials. For the latter, NMRProcFlow bucketing method, a data reduction algorithm5 that produces relevant variables, optimizes processing time.Since its publication in 2017, NMRProcFlow has been widely used by the international NMR-based metabolomics community and beyond with an average of over 4,000 sessions per year on the nmrprocflow.org online instance, and 148 citations in the Web of Science. It is accessible online (http://nmrprocflow.org), or alternatively, a virtual machine for local installation can be downloaded6.References1.NMRProcFlow: A graphical and interactive tool dedicated to 1D spectra processing for NMR-based metabolomics. Jacob D, Deborde C, Lefebvre M, Maucourt M, Moing A (2017). Metabolomics 13, 36 doi: 10.1007/s11306-017-1178-y2.Development, Validation, and Use of 1H-NMR Spectroscopy for Evaluating the Quality of Acerola-Based Food Supplements and Quantifying Ascorbic Acid. Bourafai-Aziez A, Jacob D, Charpentier G, Cassin E, Rousselot G, Moing A, Deborde C. (2022) Molecules 27, 5614 doi : 13.3390/molecules271756143.NMR metabolite quantification of a synthetic urine sample: an inter-laboratory comparison of processing workflows. Canlet C, Deborde C, Cahoreau E, da Costa G, Gautier R, Jacob D, Jousse C Lacaze M, Le Mao I, Martineau E, Peyriga L, Richard T, Silvestre V, Traikia M, Moing A, Giraudeau P. (2023) Metabolomics 19,65 doi : 101007/s11306-023-02028-44.Identification and quantitative measurement of pyroglutamic acid in 1H NMR spectra of wine, Watson FT, Nilsson M, Herderich M, Torres A, Price WS, Morris GA. (2025) Food Research International 116247 doi: 10.1016/j.foodres.2025.116247 5.An efficient spectra processing method for metabolite identification from 1H-NMR metabolomics data. Jacob, D., Deborde, C., Moing, A. (2013) Analytical and Bioanalytical Chemistry, 405, 5049-5061. doi: 10.1007/s00216-013-6852-y6.Rnmr1D: Perform the Complete Processing of a Set of Proton Nuclear Magnetic Resonance Spectra. Jacob, D, Deborde C, Lefebvre M (2018). R package version 1.2.1. https://cran.r-project.org/package=Rnmr1DAcknowledgmentWe would like to thank the national and global community of NMRProcFlow users for their valuable feedback, which has inspired relevant developments since its first official release in 2016.Funding: MetaboHUB 2.0 (ANR-11-INBS-0010), ANR WAP-NMR (ANR-21-CE21-0014)
dc.description.sponsorshipDéveloppement d'une infrastructure française distribuée pour la métabolomique dédiée à l'innovation - ANR-11-INBS-0010
dc.description.sponsorshipProjet vin authenticité en RMN - ANR-21-CE21-0014
dc.language.isoen
dc.subject.enNMR
dc.subject.enMetabolomic analysis
dc.subject.enqNMR
dc.subject.enSolid-state NMR
dc.subject.en1H NMR
dc.subject.en13C NMR
dc.subject.enKinetics
dc.subject.enSpectra processing
dc.subject.enGraphical unit interface
dc.title.enNMRProcFlow : A graphical and interactive tool dedicated to batch processing of 1D spectra for NMR based metabolomics, qNMR analysis and ssNMR kinetics
dc.typeAutre communication scientifique (congrès sans actes - poster - séminaire...)
dc.subject.halChimie/Chimie analytique
bordeaux.hal.laboratoriesBiologie du Fruit & Pathologie (BFP) - UMR 1332*
bordeaux.institutionUniversité de Bordeaux
bordeaux.institutionINRAE
bordeaux.conference.titleGERM 2025
bordeaux.countryFR
bordeaux.conference.cityAutrans (Vercors)
bordeaux.peerReviewedoui
hal.identifierhal-05190009
hal.version1
hal.invitednon
hal.proceedingsnon
hal.conference.organizerGERM
hal.conference.end2025-06-06
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-05190009v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.au=DEBORDE,%20Catherine&MOING,%20Annick&JACOB,%20Daniel&rft.genre=conference


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