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PeakForest : une infrastructure numérique, multiplateforme pour la gestion interopérable des données spectrales et des métadonnées des métabolites
DAMONT, Annelaure
Médicaments et Technologies pour la Santé [MTS]
CEA- Saclay [CEA]
Université Paris-Saclay
MetaboHUB-IDF
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Médicaments et Technologies pour la Santé [MTS]
CEA- Saclay [CEA]
Université Paris-Saclay
MetaboHUB-IDF
DAMONT, Annelaure
Médicaments et Technologies pour la Santé [MTS]
CEA- Saclay [CEA]
Université Paris-Saclay
MetaboHUB-IDF
Médicaments et Technologies pour la Santé [MTS]
CEA- Saclay [CEA]
Université Paris-Saclay
MetaboHUB-IDF
FENAILLE, François
Médicaments et Technologies pour la Santé [MTS]
Laboratoire Innovations en Spectrométrie de Masse pour la santé [LI-MS]
MetaboHUB-IDF
Service de Pharmacologie et Immunoanalyse [SPI]
Médicaments et Technologies pour la Santé [MTS]
Laboratoire Innovations en Spectrométrie de Masse pour la santé [LI-MS]
MetaboHUB-IDF
Service de Pharmacologie et Immunoanalyse [SPI]
PUJOS-GUILLOT, Estelle
Unité de Nutrition Humaine [UNH]
Plateforme Exploration du Métabolisme [PFEM]
< Réduire
Unité de Nutrition Humaine [UNH]
Plateforme Exploration du Métabolisme [PFEM]
Langue
en
Article de revue
Ce document a été publié dans
Metabolomics. 2022-06, vol. 18, n° 6, p. 40
Springer Verlag
Résumé en anglais
Introduction Accuracy of feature annotation and metabolite identification in biological samples is a key element in metabolomics research. However, the annotation process is often hampered by the lack of spectral reference ...Lire la suite >
Introduction Accuracy of feature annotation and metabolite identification in biological samples is a key element in metabolomics research. However, the annotation process is often hampered by the lack of spectral reference data in experimental conditions, as well as logistical difficulties in the spectral data management and exchange of annotations between laboratories. Objectives To design an open-source infrastructure allowing hosting both nuclear magnetic resonance (NMR) and mass spectra (MS), with an ergonomic Web interface and Web services to support metabolite annotation and laboratory data management. Methods We developed the PeakForest infrastructure, an open-source Java tool with automatic programming interfaces that can be deployed locally to organize spectral data for metabolome annotation in laboratories. Standardized operating procedures and formats were included to ensure data quality and interoperability, in line with international recommendations and FAIR principles. Results PeakForest is able to capture and store experimental spectral MS and NMR metadata as well as collect and display signal annotations. This modular system provides a structured database with inbuilt tools to curate information, browse and reuse spectral information in data treatment. PeakForest offers data formalization and centralization at the laboratory level, facilitating shared spectral data across laboratories and integration into public databases. Conclusion PeakForest is a comprehensive resource which addresses a technical bottleneck, namely large-scale spectral data annotation and metabolite identification for metabolomics laboratories with multiple instruments. PeakForest databases can be used in conjunction with bespoke data analysis pipelines in the Galaxy environment, offering the opportunity to meet the evolving needs of metabolomics research. Developed and tested by the French metabolomics community, PeakForest is freely-available at https://github.com/peakforest .< Réduire
Mots clés en anglais
Curation
Database
FAIR
Interoperability
Metabolite identification
Spectral library
Project ANR
Développement d'une infrastructure française distribuée pour la métabolomique dédiée à l'innovation - ANR-11-INBS-0010
Origine
Importé de halUnités de recherche
