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Can we Trust Untargeted Metabolomics: Results of the Metabo-ring Initiative, a Large-scale Multi-instruments Inter-laboratoire Study

Jean-Charles Martin 1 Mathieu Maillot 1 Gerard Mazerolles 2 Alexandre Verdu 3 Bernard Lyan 4 Carole Migne 4 Catherine Defoort 1 Cécile Canlet 5 Christophe Junot 6 Claude Guillou 7 Claudine Manach 4 Daniel Jacob 8 Delphine Bouveresse 9 Estelle Paris 9 Estelle Pujos-Guillot 4 Fabien Jourdan 5 Franck Giacomoni 4 Frédérique Courant 10, 11 Gaelle Fave 1 Gwenaëlle Le Gall 12 Hubert Chassaigne 7 Jean-Claude Tabet 13 Jean-Francois Martin 14 Jean-Philippe Antignac 10 Laetitia Shintu 15 Marianne Defernez 12 Mark Philo 12 Marie-Cécile Alexandre Gouaubau 15 Marie Josephe Amiot-Carlin 1 Mathilde Bossis 7 Mohamed Triba 16 Nathali Stojilkovic 17 Nathalie Banzet 18 Roland Molinié 19 Romain Bott 1 Sophie Goulitquer 20 Stefano Caldarelli 15 Douglas Rutledge 9
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 inhouse 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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Jean-Charles Martin, Mathieu Maillot, Gerard Mazerolles, Alexandre Verdu, Bernard Lyan, et al.. Can we Trust Untargeted Metabolomics: Results of the Metabo-ring Initiative, a Large-scale Multi-instruments Inter-laboratoire Study. Metabolomics, Springer Verlag, 2015, 11 (4), pp.807-821. ⟨10.1007/s11306-014-0740-0⟩. ⟨hal-01123343⟩

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