ArticleMetabolomics : Official journal of the Metabolomic Society2019
Similarity and differential NMR spectroscopy in metabolomics: application to the analysis of vegetable oils with
Article in Metabolomics : Official journal of the Metabolomic Society, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Echinacoside Attenuates LPS-induced Neuroinflammation and Ameliorates Memory Deficit by Modulating the Microbiota-Gut-Brain Axis.Journal of microbiology and biotechnology · 2026Article
- Enhancing agrifood systems with metabolomics: from crop improvement to food quality.Frontiers in molecular biosciences · 2026Review
- Two-Phase Extraction for Comprehensive Analysis of the Plant Metabolome by NMR.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Sensitivity of Proton NMR Relaxation and Proton NMR Diffusion Measurements to Olive Oil Adulterations with Vegetable Oils.Journal of agricultural and food chemistry · 2021Article
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Abstract
introductionIn NMR based metabolomics there is a need for tools to easily compare spectra and to extract the maximum of information from the data.
objectivesThe calculation of similarity and performing differential NMR spectroscopy provides important additional information for classification and validation in metabolomics experiments.
methodsFrom 13 different vegetable oils samples were analysed by
resultsThe similarity between the individual spectra was calculated for the spectra of all samples. The similarity was used to verify and improve the alignment. For vegetable oils which showed a high similarity, e.g. chia seed oil and linseed oil, differential NMR spectroscopy was used to discover marker compounds.
conclusionsThe calculation of similarity is an important tool to reveal variability between samples and spectra and can be used to verify data sets and improve alignment or binning procedures. With differential spectroscopy marker compounds are easily discovered. The methods can be seen as an important addition to the routine procedures of metabolomics experiments.
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