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2. Detection in seized samples, analytical characterization, and in vitro metabolism of the newly emerged 5‐bromo‐indazole‐3‐carboxamide synthetic cannabinoid receptor agonists.

Author

Norman, Caitlyn, Webling, Kristin, Kyslychenko, Oleksandra, Reid, Robert, Krotulski, Alex J., Farrell, Ryan, Deventer, Marie H., Liu, Huiling, Connolly, Matthew J., Guillou, Claude, Vinckier, Inge M. J., Logan, Barry K., NicDaéid, Niamh, McKenzie, Craig, Stove, Christophe P., and Gréen, Henrik

Abstract

Synthetic cannabinoid receptor agonists (SCRAs) are a diverse class of new psychoactive substances (NPS) and new structural scaffolds have emerged on the recreational drug market since the enactment of Chinese SCRA analog controls in 2021. This study reports the first SCRAs to be detected with a bromide at the 5 position (5′Br) on the phenyl ring of the indazole core and without a tail moiety. ADB‐5′Br‐INACA (ADMB‐5′Br‐INACA) and MDMB‐5′Br‐INACA were detected in seized samples from Scottish prisons, Belgian customs, and US forensic casework. The brominated analog with a tail moiety, ADB‐5′Br‐BUTINACA (ADMB‐5′Br‐BUTINACA), was also detected in Scottish prisons and US forensic casework. The metabolites of these compounds and the predicted compound MDMB‐5′Br‐BUTINACA were identified through incubation with primary human hepatocytes to aid in their toxicological identification. The bromide on the indazole remains intact on metabolites, allowing these compounds to be easily distinguished in toxicological samples from their non‐brominated analogs. Glucuronidation was more common for tail‐less analogs than their butyl tail‐containing counterparts. Forensic toxicologists are advised to update their analytical methods with the characteristic ions for these compounds, as well as their anticipated urinary markers: amide hydrolysis and monoOH at tert‐butyl metabolites (after β‐glucuronidase treatment) for ADB‐5′Br‐INACA; monoOH at tert‐butyl and amide hydrolysis metabolites for ADB‐5′Br‐BUTINACA; and ester hydrolysis metabolites with additional metabolites for MDMB‐5′Br‐INACA and MDMB‐5′Br‐BUTINACA. Toxicologists should remain vigilant to the emergence of new SCRAs with halogenation of the indazole core and tail‐less analogs, which have already started to emerge. [ABSTRACT FROM AUTHOR]

Published
2024
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4. Joint Research Centre laboratories for the future. Towards a strategy for JRC Research Infrastructures

Author

Taucer, Fabio, primary, Jenet, Andreas, additional, RUIZ-MORENO, Ana, additional, LETTIERI, Teresa, additional, ASTORGA-LLORENS, Covadonga, additional, Colpo, Pascal, additional, GUILLOU, Claude, additional, TSIONIS, Georgios, additional, BARRERO, Josefa, additional, TRAPMANN, Stefanie, additional, Calzolai, Luigi, additional, Jonkers, Koen, additional, LOEVESTAM, Goeran, additional, FAZIO, Alessandro, additional, Barry, Geraldine, additional, and SGARD, Frederic, additional

Published
2024
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6. In vitro cannabinoid receptor activity, metabolism, and detection in seized samples of CH‐PIATA, a new indole‐3‐acetamide synthetic cannabinoid.

Author

Norman, Caitlyn, Deventer, Marie H., Dremann, Olivia, Reid, Robert, Van Uytfanghe, Katleen, Guillou, Claude, Vinckier, Inge M. J., Nic Daéid, Niamh, Krotulski, Alex, and Stove, Christophe P.

Abstract

The rapidly evolving synthetic cannabinoid receptor agonist (SCRA) market poses significant challenges for forensic scientists. Since the enactment of a generic ban in China, a variety of new compounds have emerged capable of evading the legislation by carrying new structural features. One recent example of a SCRA with new linker and head moieties is CH‐PIATA (CH‐PIACA, CHX‐PIATA, CHX‐PIACA). CH‐PIATA bears an additional methylene spacer in the linker moiety between the indole core and the traditional carbonyl component of the linker. This study describes detections in 2022 of this new SCRA in the United States, Belgium, and Scottish prisons. CH‐PIATA was detected once in a seized powder by Belgian customs and 12 times in Scottish prisons in infused papers or resin. The metabolites of CH‐PIATA were investigated via in vitro human liver microsome (HLM) incubations and eight metabolites were identified, dominated by oxidative biotransformations. A blood sample from the United States was confirmed to contain a mixture of SCRAs including CH‐PIATA via presence of the parent and at least five of the metabolites identified from HLM incubations. Furthermore, this paper evaluates the intrinsic in vitro cannabinoid 1 and 2 (CB1 and CB2) receptor activation potential of CH‐PIATA reference material and the powder seized by Belgian customs by means of β‐arrestin 2 recruitment assays. Both the reference and the seized powder showed a weak activity at both CB receptors with signs of antagonism found. Based on these results, the expected harm potential of this newly emerging substance remains limited. [ABSTRACT FROM AUTHOR]

Published
2024
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7. In vitro cannabinoid receptor activity, metabolism, and detection in seized samples of CH‐PIATA, a new indole‐3‐acetamide synthetic cannabinoid

Author

Norman, Caitlyn, primary, Deventer, Marie H., additional, Dremann, Olivia, additional, Reid, Robert, additional, Van Uytfanghe, Katleen, additional, Guillou, Claude, additional, Vinckier, Inge M. J., additional, Nic Daéid, Niamh, additional, Krotulski, Alex, additional, and Stove, Christophe P., additional

Published
2023
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8. Detection in seized samples, analytical characterization, and in vitro metabolism of the newly emerged 5-bromo-indazole-3-carboxamide synthetic cannabinoid receptor agonists

Author

Norman, Caitlyn, Webling, Kristin, Kyslychenko, Oleksandra, Reid, Robert, Krotulski, Alex J., Farrell, Ryan, Deventer, Marie H., Liu, Huiling, Connolly, Matthew J., Guillou, Claude, Vinckier, Inge M. J., Logan, Barry K., NicDaeid, Niamh, McKenzie, Craig, Stove, Christophe P., Green, Henrik, Norman, Caitlyn, Webling, Kristin, Kyslychenko, Oleksandra, Reid, Robert, Krotulski, Alex J., Farrell, Ryan, Deventer, Marie H., Liu, Huiling, Connolly, Matthew J., Guillou, Claude, Vinckier, Inge M. J., Logan, Barry K., NicDaeid, Niamh, McKenzie, Craig, Stove, Christophe P., and Green, Henrik

Abstract

Synthetic cannabinoid receptor agonists (SCRAs) are a diverse class of new psychoactive substances (NPS) and new structural scaffolds have emerged on the recreational drug market since the enactment of Chinese SCRA analog controls in 2021. This study reports the first SCRAs to be detected with a bromide at the 5 position (5 ' Br) on the phenyl ring of the indazole core and without a tail moiety. ADB-5 ' Br-INACA (ADMB-5 ' Br-INACA) and MDMB-5 ' Br-INACA were detected in seized samples from Scottish prisons, Belgian customs, and US forensic casework. The brominated analog with a tail moiety, ADB-5 ' Br-BUTINACA (ADMB-5 ' Br-BUTINACA), was also detected in Scottish prisons and US forensic casework. The metabolites of these compounds and the predicted compound MDMB-5 ' Br-BUTINACA were identified through incubation with primary human hepatocytes to aid in their toxicological identification. The bromide on the indazole remains intact on metabolites, allowing these compounds to be easily distinguished in toxicological samples from their non-brominated analogs. Glucuronidation was more common for tail-less analogs than their butyl tail-containing counterparts. Forensic toxicologists are advised to update their analytical methods with the characteristic ions for these compounds, as well as their anticipated urinary markers: amide hydrolysis and monoOH at tert-butyl metabolites (after beta-glucuronidase treatment) for ADB-5 ' Br-INACA; monoOH at tert-butyl and amide hydrolysis metabolites for ADB-5 ' Br-BUTINACA; and ester hydrolysis metabolites with additional metabolites for MDMB-5 ' Br-INACA and MDMB-5 ' Br-BUTINACA. Toxicologists should remain vigilant to the emergence of new SCRAs with halogenation of the indazole core and tail-less analogs, which have already started to emerge. This study reports the detection of the new synthetic cannabinoids ADB-5 ' Br-INACA and MDMB-5 ' Br-INACA in Scotland, Belgium, and the US, and ADB-5 ' Br-BUTINACA in Scotland and the US. These, Funding Agencies|Fonds Wetenschappelijk Onderzoek; Leverhulme Trust [RC-2015-01]; National Institute of Justice [2020-DQ-BX-0007]; Sweden's Innovation Agency [2019-03566]; European Commission; European Union's Horizon 2020; Linkoping University; Scottish Prison Service; Office of Justice Programs; US Department of Justice; Research Foundation Flanders [1S54521N]

Published
2023
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10. Policy recommendations and cost implications for a more sustainable framework for European human biomonitoring surveys

Author

Joas, Anke, Knudsen, Lisbeth E., Kolossa-Gehring, Marike, Sepai, Ovnair, Casteleyn, Ludwine, Schoeters, Greet, Angerer, Jürgen, Castaño, Argelia, Aerts, Dominique, Biot, Pierre, Horvat, Milena, Bloemen, Louis, Reis, M. Fátima, Lupsa, Ioana-Rodica, Katsonouri, Andromachi, Cerna, Milena, Berglund, Marika, Crettaz, Pierre, Rudnai, Peter, Halzlova, Katarina, Mulcahy, Maurice, Gutleb, Arno C., Fischer, Marc E., Becher, Georg, Fréry, Nadine, Jensen, Genon, Van Vliet, Lisette, Koch, Holger M., Hond, Elly Den, Fiddicke, Ulrike, Esteban, Marta, Exley, Karen, Schwedler, Gerda, Seiwert, Margarete, Ligocka, Danuta, Hohenblum, Philipp, Kyrtopoulos, Soterios, Botsivali, Maria, DeFelip, Elena, Guillou, Claude, Reniero, Fabiano, Grazuleviciene, Regina, Veidebaum, Toomas, Mørck, Thit A., Nielsen, Jeanette K.S., Jensen, Janne F., Rivas, Teresa C., Sanchez, Jinny, Koppen, Gudrun, Smolders, Roel, Kozepesy, Szilvia, Hadjipanayis, Adamos, Krskova, Andrea, Mannion, Rory, Jakubowski, Marek, Fucic, J. Aleksandra, Pereira-Miguel, Jose, Gurzau, Anca E., Jajcaj, Michal, Mazej, Darja, Tratnik, Janja Snoj, Lehmann, Andrea, Larsson, Kristin, Dumez, Birgit, and Joas, Reinhard

Published
2015
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14. Application of integrated transcriptomic, proteomic and metabolomic profiling for the delineation of mechanisms of drug induced cell stress

Author

Wilmes, Anja, Limonciel, Alice, Aschauer, Lydia, Moenks, Konrad, Bielow, Chris, Leonard, Martin O., Hamon, Jeremy, Carpi, Donatella, Ruzek, Silke, Handler, Andreas, Schmal, Olga, Herrgen, Karin, Bellwon, Patricia, Burek, Christof, Truisi, Germaine L., Hewitt, Philip, Di Consiglio, Emma, Testai, Emanuela, Blaauboer, Bas J., Guillou, Claude, Huber, Christian G., Lukas, Arno, Pfaller, Walter, Mueller, Stefan O., Bois, Frederic Y., Dekant, Wolfgang, and Jennings, Paul

Published
2013
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16. Can we trust untargeted metabolomics? Results of the metabo-ring initiative, a large-scale, multi-instrument inter-laboratory study

Author

Martin, Jean-Charles, Maillot, Matthieu, Mazerolles, Gérard, Verdu, Alexandre, Lyan, Bernard, Migné, Carole, Defoort, Catherine, Canlet, Cecile, Junot, Christophe, Guillou, Claude, Manach, Claudine, Jabob, Daniel, Bouveresse, Delphine Jouan-Rimbaud, Paris, Estelle, Pujos-Guillot, Estelle, Jourdan, Fabien, Giacomoni, Franck, Courant, Frédérique, Favé, Gaëlle, 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-Josephe, Bossis, Mathilde, Triba, Mohamed N., Stojilkovic, Natali, Banzet, Nathalie, Molinié, Roland, Bott, Romain, Goulitquer, Sophie, Caldarelli, Stefano, and Rutledge, Douglas N.

Published
2015
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41. H-NMR and isotopic fingerprinting of olive oil and its unsaponifiable fraction: Geographical origin of virgin olive oils by pattern recognition

Author

Alonso Salces, Rosa Maria, Segebarth, Nicolás, Garmón Lobato, Sergio, Holland, Margaret V., Moreno Rojas, José M., Fernández Pierna, Juan A., Baeten, Vincent, Fuselli, Sandra R., Gallo, Blanca, Berrueta, Luis Ángel, Reniero, Fabiano, Guillou, Claude, and Héberger, Károly

Subjects
UNSAPONIFIABLE FRACTION, GEOGRAPHICAL ORIGIN, Ciencias Químicas, NUCLEAR MAGNETIC RESONANCE, Química Analítica, OLIVE OIL, PATTERN RECOGNITION, CIENCIAS NATURALES Y EXACTAS, CHEMOMETRICS
Abstract

H-NMR spectral data and H and C isotope abundances of virgin olive oils (VOOs) and their unsaponifiable fractions were analyzed by pattern recognition techniques, such as principal component analysis (PCA) and partial-least squares discriminant analysis (PLS-DA). The aim was to develop chemical tools for the authentication of VOOs according to their geographical origin or protected designation of origin (PDO), as well as to detect the mislabeling of the provenance of VOOs, at the regional or national level, or the mislabeling of non-PDO oils as PDO VOOs. The relationship between stable isotope abundances of the VOOs and their unsaponifiable fractions and the latitude of the VOO geographical origin was confirmed, but these criteria were not completely discriminant to differentiate VOOs according to their geographical origin. However, δ2H and/or δ13C data provided complementary geographical information to 1H-NMR data in the PLS-DA binary classification models afforded for VOOs from Greece, Spain, Italy, Izmir (Turkey), Crete (Greece), and the PDOs Riviera Ligure (Italy) and Huile d'olive d'Aix−en−Provence (France). 2H/1H and 13C/12C ratios of the unsaponifiable fractions of VOOs are reported here for the first time. The present approach for PDO Riviera Ligure VOOs, based on 1H-NMR data and C isotope abundance of the bulk oil and its unsaponifiable fraction, outperformed the previously reported classification models. Moreover, the PLS-DA models to authenticate VOOs from Greece and detect non-Greek VOOs achieved over 93% of correct predictions. Practical applications: The research can be applied in the protection of consumers and honest producers and retailers, and provides potential tools for antifraud authorities and regulatory bodies, which face the challenge of detecting fraudulent practices that do not comply with EU regulations in the trade of VOOs, such as the mislabeling of VOOs produced in a certain geographical origin [Commission Implementing Regulation (EC) no 29/2012 and Commission Implementing Regulation (EC) no 1335/2013] and/or under specific EU quality schemes, named PDO or PGI [Council Regulation (EC) no 510/2006]. Fil: Alonso Salces, Rosa Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Biología; Argentina. Institute of Health and Consumer Protection; Italia Fil: Segebarth, Nicolás. Institute of Health and Consumer Protection; Italia Fil: Garmón Lobato, Sergio. Universidad del Pais Vasco; España Fil: Holland, Margaret V.. Institute of Health and Consumer Protection; Italia Fil: Moreno Rojas, José M.. Institute of Health and Consumer Protection; Italia Fil: Fernández Pierna, Juan A.. Walloon Agricultural Research Centre. Valorisation of Agricultural Products Department; Bélgica Fil: Baeten, Vincent. Walloon Agricultural Research Centre. Valorisation of Agricultural Products Department; Bélgica Fil: Fuselli, Sandra R.. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Biología; Argentina. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas; Argentina Fil: Gallo, Blanca. Universidad del Pais Vasco; España Fil: Berrueta, Luis Ángel. Universidad del Pais Vasco; España Fil: Reniero, Fabiano. Institute of Health and Consumer Protection; Italia Fil: Guillou, Claude. Institute of Health and Consumer Protection; Italia Fil: Héberger, Károly. Hungarian Academy of Sciences. Research Centre for Natural Sciences; Hungría

Published
2015
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44. Identification of new psychoactive substances (NPS) by Raman spectroscopy.

Author

Omar, Jone, Slowikowski, Boleslaw, Guillou, Claude, Reniero, Fabiano, Holland, Margaret, and Boix, Ana

Subjects
PSYCHIATRIC drugs, RAMAN spectroscopy, CATHINONE, FENTANYL, CANNABINOIDS, CHEMOMETRICS
Abstract

There is an increasing need of developing methods for fast recognition and identification of new psychoactive substances (NPS). The chemical identification of these new substances produced with the intention of mimicking the effects of controlled drugs is a challenge for forensic and Customs laboratories. In this study, we aim to test the potential of Raman spectroscopy for the identification and classification of seized Customs samples into three NPS families. The performance of two excitation wavelength lasers (785 and 1064 nm) in a benchtop Raman instrument was compared in a set of seized samples that included cathinone, fentanyl, and synthetic cannabinoid derivatives or analogues. The 1064 nm wavelength laser had significant advantages for identifying NPS samples overcoming the intense fluorescence induced when using 785 nm lasers in some substances. Principal component analysis was employed to create a model that successfully discriminates the three NPS families. In order to provide Customs officers with a fast and nondestructive in‐field testing method, the same approach used with the benchtop Raman spectrometer was applied using three handheld Raman instruments. The developed identification and classification model allows the discrimination of fentanyl, cathinone, and synthetic cannabinoid analogues or derivatives providing an efficient tool for the rapid identification of three NPS families. The approach presented in this study can facilitate rapid decision‐making that could be of high relevance especially in the frame of the fentanyl crisis. Raman spectroscopy combined with chemometrics as a non‐destructive and fast tool for the identification and classification of New Psychoactive Substances. [ABSTRACT FROM AUTHOR]

Published
2019
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45. t4 report : metabolomics in toxicology and preclinical research

Author

Ramirez, Tzutzuy, Kamp, Hennicke, Bois, Frederic Y., Clench, Malcolm R., Coen, Muireann, Donley, Beth, Fischer, Steven M., Ekman, Drew R., Fabian, Eric, Guillou, Claude, Heuer, Joachim, Hogberg, Helena T., Jungnickel, Harald, Keun, Hector C., Krennrich, Gerhard, Krupp, Eckart, Luch, Andreas, Noor, Fozia, Peter, Erik, Riefke, Bjoern, Seymour, Mark, Skinner, Nigel, Smirnova, Lena, Verheij, Elwin, Wagner, Silvia, van Ravenzwaay, Bennard, Daneshian, Mardas, Hartung, Thomas, and Leist, Marcel

Subjects
ddc:570
Abstract

Metabolomics, the comprehensive analysis of metabolites in a biological system, provides detailed information about the biochemical/physiological status of a biological system, and about the changes caused by chemicals. Metabolomics analysis is used in many fields, ranging from the analysis of the physiological status of genetically modified organisms in safety science to the evaluation of human health conditions. In toxicology, metabolomics is the -omics discipline that is most closely related to classical knowledge of disturbed biochemical pathways. It allows rapid identification of the potential targets of a hazardous compound. It can give information on target organs and often can help to improve our understanding regarding the mode-of-action of a given compound. Such insights aid the discovery of biomarkers that either indicate pathophysiological conditions or help the monitoring of the efficacy of drug therapies. The first toxicological applications of metabolomics were for mechanistic research, but different ways to use the technology in a regulatory context are being explored. Ideally, further progress in that direction will position the metabolomics approach to address the challenges of toxicology of the 21st century. To address these issues, scientists from academia, industry, and regulatory bodies came together in a workshop to discuss the current status of applied metabolomics and its potential in the safety assessment of compounds. We report here on the conclusions of three working groups addressing questions regarding 1) metabolomics for in vitro studies 2) the appropriate use of metabolomics in systems toxicology, and 3) use of metabolomics in a regulatory context.

Published
2013

46. Authentication of Virgin Olive Oil Using NMR and Isotopic Fingerprinting

Author

Alonso-Salces, M. Rosa, Moreno-Rojas, José M., Holland, Margaret V., Guillou, Claude, Alonso-Salces, M. Rosa, Moreno-Rojas, José M., Holland, Margaret V., and Guillou, Claude

Subjects
Mass spectrometry, Nuclear magnetic resonance, Olive oil--Analysis, Olive--Mediterranean Region--Identification
Abstract

This book examines three harvests of virgin olive oils (VOOs) from the Mediterranean basin which were analyzed by 1H-NMR and 13C and 2H isotope ratio mass spectrometry (IRMS) to determine their geographical origin at the national, regional or PDO level. An increase in 13C/12C and 2H/1H ratios was observed in VOOs from northern to southern regions; VOOs produced in France and northern Italy presented higher values than those produced in Spain and Greece. This trend was also observed in VOOs from northern and southern Italy, and for those from southern Spain and the other Spanish regions.

Published
2011

47. Can we trust untargeted metabolomics: first results of the metabo-ring study

Author

Verdu, Alexandre, Lyan, Bernard, Migne, Carole, Defoort, Catherine, Canlet, Cécile, Junot, Christophe, Guillou, Claude, Manach, Claudine, Cordella, Christophe, Jacob, Daniel, Jouan-Rimbaud Bouveresse, Delphine, Rutledge, Douglas, Rathahao, Estelle, Pujos-Guillot, Estelle, Jourdan, Fabien, Giacomoni, Franck, Courant, Frédérique, Fave, Gaëlle, Le Gall, Gwanaelle, Chassaigne, Hubert, Martin, Jean-Charles, Tabet, Jean Claude, Antignac, Jean-Philippe, Shintu, Laetitia, Defernez, Marianne, Alexandre-Gouaubau, Marie-Cécile, Amiot-Carlin, Marie Josephe, Bossis, Mathilde, Maillot, Mathieu, Triba, Mohamed N., Stojilkovic, Natali, BANZET, Nathalie, Molinié, Roland, Bott, Romain, Goulitquer, Sophie, Caldarelli, Stefano, Moyon, Thomas, Bruker, Unité de Nutrition Humaine (UNH), Institut National de la Recherche Agronomique (INRA)-Université d'Auvergne - Clermont-Ferrand I (UdA)-Clermont Université, Nutrition, obésité et risque thrombotique (NORT), Institut National de la Recherche Agronomique (INRA)-Aix Marseille Université (AMU)-Institut National de la Santé et de la Recherche Médicale (INSERM), MetaToul AXIOM (E20), ToxAlim (ToxAlim), Institut National de la Recherche Agronomique (INRA)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Ecole Nationale Vétérinaire de Toulouse (ENVT), Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Ecole d'Ingénieurs de Purpan (INP - PURPAN), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de la Recherche Agronomique (INRA)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-MetaboHUB-MetaToul, MetaboHUB-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-MetaboHUB-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Laboratoire d'Etude du Métabolisme des Médicaments (LEMM), Service de Pharmacologie et Immunoanalyse (SPI), Médicaments et Technologies pour la Santé (MTS), Université Paris-Saclay-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Paris-Saclay-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Médicaments et Technologies pour la Santé (MTS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Joint Research Centre - Institute for Health and Consumer Protection, European Commission, Ingénierie Procédés Aliments (GENIAL), Institut National de la Recherche Agronomique (INRA)-AgroParisTech-Conservatoire National des Arts et Métiers [CNAM] (CNAM), HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), Biologie du fruit et pathologie (BFP), Université Bordeaux Segalen - Bordeaux 2-Institut National de la Recherche Agronomique (INRA)-Université Sciences et Technologies - Bordeaux 1 (UB), Métabolisme et Xénobiotiques (ToxAlim-MeX), Université de Toulouse (UT)-Université de Toulouse (UT), Laboratoire d'étude des Résidus et Contaminants dans les Aliments (LABERCA), Institut National de la Recherche Agronomique (INRA)-École nationale vétérinaire, agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS), Institute of Food Research, Institut National de la Recherche Agronomique (INRA), Institut National de la Santé et de la Recherche Médicale (INSERM), Institut Parisien de Chimie Moléculaire (IPCM), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS), Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires de Marseille (ISM2), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chimie, Structures et Propriétés de Biomatériaux et d'Agents Thérapeutiques (CSPBAT), Université Paris 13 (UP13)-Institut Galilée-Université Sorbonne Paris Cité (USPC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Courses Hippiques (LCH), Fédération Nationale des Courses Françaises, Hôpital de la Timone [CHU - APHM] (TIMONE), Biologie des Plantes et Innovation - UR UPJV 3900 (BIOPI), Université de Picardie Jules Verne (UPJV)-Transfrontalière BioEcoAgro - UMR 1158 (BioEcoAgro), Université d'Artois (UA)-Université de Liège-Université de Picardie Jules Verne (UPJV)-Université du Littoral Côte d'Opale (ULCO)-Université de Lille-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL)-Université d'Artois (UA)-Université de Liège-Université du Littoral Côte d'Opale (ULCO)-Université de Lille-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL), Station biologique de Roscoff (SBR), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Physiopathologie des Adaptations Nutritionnelles (PhAN), Institut National de la Recherche Agronomique (INRA)-Université de Nantes (UN), Université d'Auvergne - Clermont-Ferrand I (UdA)-Clermont Université-Institut National de la Recherche Agronomique (INRA), Aix Marseille Université (AMU)-Institut National de la Recherche Agronomique (INRA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Analyse de Xénobiotiques, Identification, Métabolisme (E20 Metatoul-AXIOM), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Vétérinaire de Toulouse (ENVT), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Ecole d'Ingénieurs de Purpan (INPT - EI Purpan), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Recherche Agronomique (INRA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-MetaToul-MetaboHUB, Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Institut National de la Recherche Agronomique (INRA)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA)-AgroParisTech-Conservatoire National des Arts et Métiers [CNAM] (CNAM), Université Bordeaux Segalen - Bordeaux 2-Institut National de la Recherche Agronomique (INRA)-Université Sciences et Technologies - Bordeaux 1, Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées, Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Institut National de la Recherche Agronomique (INRA), Université de Picardie Jules Verne (UPJV), Physiologie des Adaptations Nutritionnelles (PhAN), Unité de Nutrition Humaine - Clermont Auvergne (UNH), Institut National de la Recherche Agronomique (INRA)-Université Clermont Auvergne (UCA), Université Fédérale Toulouse Midi-Pyrénées-Ecole Nationale Vétérinaire de Toulouse (ENVT), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Ecole d'Ingénieurs de Purpan (INPT - EI Purpan), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Recherche Agronomique (INRA), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Médicaments et Technologies pour la Santé (MTS), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Université Sciences et Technologies - Bordeaux 1-Institut National de la Recherche Agronomique (INRA)-Université Bordeaux Segalen - Bordeaux 2, Institut National de la Recherche Agronomique (INRA)-Ecole Nationale Vétérinaire, Agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS), Centre National de la Recherche Scientifique (CNRS)-École Centrale de Marseille (ECM)-Aix Marseille Université (AMU), UMR 7244 CSPBAT, Université Paris 13 (UP13), EA 3900 BIOPI Biologie des Plantes Innovation - UFR de Pharmacie, UMR A 1280 Physiologie des Adaptations Nutritionnelles, Université de Nantes (UN), Institut National de la Recherche Agronomique (INRA)-AgroParisTech-Conservatoire National des Arts et Métiers [CNAM] (CNAM)-Institut national de recherche en sciences et technologies pour l'environnement et l'agriculture (IRSTEA), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Centre National de la Recherche Scientifique (CNRS), Université Sciences et Technologies - Bordeaux 1-Université Bordeaux Segalen - Bordeaux 2-Institut National de la Recherche Agronomique (INRA), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris 13 (UP13)-Institut Galilée-Université Sorbonne Paris Cité (USPC), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), HESAM Université (HESAM)-HESAM Université (HESAM), and Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS)-École Centrale de Marseille (ECM)-Institut de Chimie du CNRS (INC)

Subjects
[SDV]Life Sciences [q-bio]
Abstract

We designed a ring test to evaluate the convergence of the same biological information extracted from various NMR (n=4) and MS (4 QTOF and 4 orbitraps) in non-targeted metabolomics. The same rat plasma samples were analyzed by all the participants. Convergence within NMR (78 to 91%) were slightly better than within MS (57 to 87%). Convergence between NMR and MS was lower (37 to 87%). Improvement can be easily achieved by a tight standardization.

Published
2012

49. 1H‐NMR and isotopic fingerprinting of olive oil and its unsaponifiable fraction: Geographical origin of virgin olive oils by pattern recognition

Author

Alonso‐Salces, Rosa M., primary, Segebarth, Nicolas, additional, Garmón‐Lobato, Sergio, additional, Holland, Margaret V., additional, Moreno‐Rojas, Jose M., additional, Fernández‐Pierna, Juan A., additional, Baeten, Vincent, additional, Fuselli, Sandra R., additional, Gallo, Blanca, additional, Berrueta, Luis Angel, additional, Reniero, Fabiano, additional, Guillou, Claude, additional, and Héberger, Károly, additional

Published
2015
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50. Can we trust untargeted metabolomics? Results of the metabo-ring initiative, a large-scale, multi-instrument inter-laboratory study

Author

Martin, Jean-Charles, primary, Maillot, Matthieu, additional, Mazerolles, Gérard, additional, Verdu, Alexandre, additional, Lyan, Bernard, additional, Migné, Carole, additional, Defoort, Catherine, additional, Canlet, Cecile, additional, Junot, Christophe, additional, Guillou, Claude, additional, Manach, Claudine, additional, Jabob, Daniel, additional, Bouveresse, Delphine Jouan-Rimbaud, additional, Paris, Estelle, additional, Pujos-Guillot, Estelle, additional, Jourdan, Fabien, additional, Giacomoni, Franck, additional, Courant, Frédérique, additional, Favé, Gaëlle, additional, Le Gall, Gwenaëlle, additional, Chassaigne, Hubert, additional, Tabet, Jean-Claude, additional, Martin, Jean-Francois, additional, Antignac, Jean-Philippe, additional, Shintu, Laetitia, additional, Defernez, Marianne, additional, Philo, Mark, additional, Alexandre-Gouaubau, Marie-Cécile, additional, Amiot-Carlin, Marie-Josephe, additional, Bossis, Mathilde, additional, Triba, Mohamed N., additional, Stojilkovic, Natali, additional, Banzet, Nathalie, additional, Molinié, Roland, additional, Bott, Romain, additional, Goulitquer, Sophie, additional, Caldarelli, Stefano, additional, and Rutledge, Douglas N., additional

Published
2014
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