ArticleMetabolomics : Official journal of the Metabolomic Society
Can we trust untargeted metabolomics? Results of the metabo-ring initiative, a large-scale, multi-instrument inter-laboratory study.
Article in Metabolomics : Official journal of the Metabolomic Society. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 44 papers.
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Who cites it
44 citing papers in PubMed.
- X-Align: annotation-independent cross-platform alignment of untargeted metabolomics features.Chemical science · 2026Article
- Comparability of Liquid Chromatography Tandem Mass Spectrometry Analysis of Dissolved Organic Matter across Laboratories.Environmental science & technology · 2026Article
- Single-cell lipidomics: performance evaluation across four liquid chromatography mass spectrometry (LC-MS) systems.The Analyst · 2025Article
- Validated metabolomic biomarkers in psychiatric disorders: a narrative review.Molecular medicine (Cambridge, Mass.) · 2025Review
- Metabolic signature of renal cell carcinoma tumours and its correlation with the urinary metabolome.Metabolomics : Official journal of the Metabolomic Society · 2025Article
- Effect of different pooled qc samples on data quality during an inter-batch experiment in untargeted UHPLC-HRMS analysis on two different MS platforms.Analytical and bioanalytical chemistry · 2025Article
- Article
- Multiplatform untargeted metabolomics.Magnetic resonance in chemistry : MRC · 2023Review
- Inter-laboratory comparison of plant volatile analyses in the light of intra-specific chemodiversity.Metabolomics : Official journal of the Metabolomic Society · 2023Article
- Alignment and Analysis of a Disparately Acquired Multibatch Metabolomics Study of Maternal Pregnancy Samples.Journal of proteome research · 2022Article
- Application of Metabolomics in Childhood Leukemia Diagnostics.Archivum immunologiae et therapiae experimentalis · 2022Review
- Combining iron affinity-based fractionation with non-targeted LC-ESI-TOFMS for the study of iron-binding molecules in dissolved organic matter.Metallomics : integrated biometal science · 2022Article
- Characterization of Cabernet Sauvignon Wines by Untargeted HS-SPME GC-QTOF-MS.Molecules (Basel, Switzerland) · 2022Article
- Combining Isotopologue Workflows and Simultaneous Multidimensional Separations to Detect, Identify, and Validate Metabolites in Untargeted Analyses.Analytical chemistry · 2022Article
- A system suitability testing platform for untargeted, high-resolution mass spectrometry.Frontiers in molecular biosciences · 2022Article
- Metabolomics for personalized medicine: the input of analytical chemistry from biomarker discovery to point-of-care tests.Analytical and bioanalytical chemistry · 2022Review
- Deep exploration of random forest model boosts the interpretability of machine learning studies of complicated immune responses and lung burden of nanoparticles.Science advances · 2021Article
- Article
- Interlaboratory Comparison of Untargeted Mass Spectrometry Data Uncovers Underlying Causes for Variability.Journal of natural products · 2021Article
- An untargeted metabolomics strategy to measure differences in metabolite uptake and excretion by mammalian cell lines.Metabolomics : Official journal of the Metabolomic Society · 2020Article
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Authors and funding
38 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The metabo-ring initiative brought together five nuclear magnetic resonance instruments (NMR) and 11 different mass spectrometers with the objective of assessing the reliability of untargeted metabolomics approaches in obtaining comparable metabolomics profiles. This was estimated by measuring the proportion of common spectral information extracted from the different LCMS and NMR platforms. Biological samples obtained from 2 different conditions were analysed by the partners using their own in-house protocols. Test #1 examined urine samples from adult volunteers either spiked or not spiked with 32 metabolite standards. Test #2 involved a low biological contrast situation comparing the plasma of rats fed a diet either supplemented or not with vitamin D. The spectral information from each instrument was assembled into separate statistical blocks. Correlations between blocks (e.g., instruments) were examined (RV coefficients) along with the structure of the common spectral information (common components and specific weights analysis). In addition, in Test #1, an outlier individual was blindly introduced, and its identification by the various platforms was evaluated. Despite large differences in the number of spectral features produced after post-processing and the heterogeneity of the analytical conditions and the data treatment, the spectral information both within (NMR and LCMS) and across methods (NMR vs. LCMS) was highly convergent (from 64 to 91 % on average). No effect of the LCMS instrumentation (TOF, QTOF, LTQ-Orbitrap) was noted. The outlier individual was best detected and characterised by LCMS instruments. In conclusion, untargeted metabolomics analyses report consistent information within and across instruments of various technologies, even without prior standardisation.
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