Can we trust untargeted metabolomics? Results of the metabo-ring initiative, a large-scale, multi-instrument inter-laboratory study

The Metabo-Ring initiative brings together 5 Nuclear Magnetic Resonance (NMR) and 11 different Mass Spectrometers (MS), to assess the reliability of the untargeted metabolomic approach to obtain the same biological information. This was estimated by measuring the proportion of common spectral information extracted from the different MS and NMR platforms. Biological samples obtained from 2 different experimental tests were analyzed by partners using their own in-house protocols. Test #1 referred to a high biological contrast experiment, obtained by spiking the urines of 14 healthy adult volunteers with 33 metabolite standards. Test #2 concerned a low biological contrast experiment situation comparing the plasma of rats supplemented or not with vitamin D. Spectral information from each instrument was assembled into separate statistical blocks. Correlations between blocks (e.g. instruments) were examined using the RV coefficients (similar to the R2 coefficient of determination) and the structure of the common spectra by Common Components and Specific Weights Analysis. In addition, in test#1 an outlier individual was blindly introduced to evaluate its detection by the various platforms. Despite large differences in the number of spectral features produced by the instruments, the heterogeneity in the analytic conditions and the data post-processing, the spectral information both within (NMR and MS) and across methods (NMR vs MS) was highly converging (from 64% to 91% on average). No effect of the MS configuration (TOF, QTOF, Orbitrap) was noticed. An outlier individual was best detected and characterized by MS instruments. In conclusion, metabolomics profiling brings a consistent information within and across instruments of various technologies even without prior standardization.

MARTIN Jean-Charles;  MAZEROLLES Jean-Charles;  MAILLOT Matthieu;  LYAN Bernard;  VERDU Alexandre;  MIGNÉE Carole;  DEFOORT Catherine;  CANLET Cécile;  JUNOT Christophe;  GUILLOU Claude;  MANACH Claudine;  JABOB Daniel;  JOUAN-RIMBAUD BOUVERESSE Delphine;  PARIS Estelle;  PUJOS-GUILLOT Estelle;  JOURDAN Fabien;  GIACOMONI Franck;  COURANT Frédérique;  FAVÉ Gaelle;  LE GALL Gwenaëlle;  CHASSAIGNE Hubert;  TABET Jean-Claude;  MARTIN Jean-Francois;  ANTIGNAC Jean-Philippe;  SHINTU Laetitia;  DEFERNEZ Marianne;  PHILO Mark;  ALEXANDRE-GOUAUBAU Marie-Cécile;  AMIOT-CARLIN Marie-Jo;  BOSSIS Mathilde;  TRIBA Mohammed;  STOJILKOVIC Natali;  BANZET Nathalie;  MOLINIÉ Roland;  BOTT Romain;  GOULITQUER Sophie;  CALDARELLI Stefano;  RUTLEDGE Douglas N; 

2015-07-10

SPRINGER

JRC79045

1573-3882,   

http://link.springer.com/article/10.1007/s11306-014-0740-0?wt_mc=email.event.1.SEM.ArticleAuthorAssignedToIssue,    https://publications.jrc.ec.europa.eu/repository/handle/JRC79045,   

10.1007/s11306-014-0740-0,