Biomic_Auth; Associate Prof Helen Gika, Professor Georgios Theodoridis

de Sá, E.S.D.M.; Thaitumu, M.; Theodoridis, G.; Witting, M.; Gika, H. Volumetric Absorptive Microsampling in the Analysis of Endogenous Metabolites. Metabolites 2023, 13, doi:10.3390/metabo13101038.

Lioupi, A.; Marinaki, M.; Virgiliou, C.; Begou, O.; Gika, H.; Wilson, I.; Theodoridis, G. Probing the polar metabolome by UHPLC-MS. TrAC Trends in Analytical Chemistry 2023, 161, 117014, doi:10.1016/j.trac.2023.117014.

Meikopoulos, T.; Begou, O.; Gika, H.; Theodoridis, G. Dried urine spot (DUS) applied for sampling prior to the accurate HILIC-MS/MS determination of 14 amino acids. Talanta 2024, 269, 125489, doi:10.1016/j.talanta.2023.125489.

Mosley, J.D.; Schock, T.B.; Beecher, C.W.; Dunn, W.B.; Kuligowski, J.; Lewis, M.R.; Theodoridis, G.; Ulmer Holland, C.Z.; Vuckovic, D.; Wilson, I.D.; et al. Establishing a framework for best practices for quality assurance and quality control in untargeted metabolomics. Metabolomics : Official journal of the Metabolomic Society 2024, 20, 20, doi:10.1007/s11306-023-02080-0.

Kalopitas, G.; Mouskeftara, T.; Liapikos, T.; Arvanitakis, K.; Ioannidis, A.; Malandris, K.; Theocharidou, E.; Chourdakis, M.; Sinakos, E.; Gika, H.; et al. Plasma Lipids Profile in the Prediction of Non-Alcoholic Steatohepatitis in Adults: A Case-Control Study. International journal of molecular sciences 2023, 24, doi:10.3390/ijms241612717.

Kirwan, J.A.; Gika, H.; Beger, R.D.; Bearden, D.; Dunn, W.B.; Goodacre, R.; Theodoridis, G.; Witting, M.; Yu, L.R.; Wilson, I.D. Quality assurance and quality control reporting in untargeted metabolic phenotyping: mQACC recommendations for analytical quality management. Metabolomics : Official journal of the Metabolomic Society 2022, 18, 70, doi:10.1007/s11306-022-01926-3.

CEMBIO; Prof Coral Barbas

Fernandez Requena, B.; Gonzalez-Riano, C.; Barbas, C. Addressing the untargeted lipidomics challenge in urine samples: Comparative study of extraction methods by UHPLC-ESI-QTOF-MS. Analytica chimica acta 2024, 1299, 342433, doi:10.1016/j.aca.2024.342433.

Fernández Requena, B.; Nadeem, S.; Reddy, V.P.; Naidoo, V.; Glasgow, J.N.; Steyn, A.J.C.; Barbas, C.; Gonzalez-Riano, C. LiLA: lipid lung-based ATLAS built through a comprehensive workflow designed for an accurate lipid annotation. Communications biology 2024, 7, 45, doi:10.1038/s42003-023-05680-7.

Godzien, J.; Lopez-Lopez, A.; Sieminska, J.; Jablonowski, K.; Pietrowska, K.; Kisluk, J.; Mojsak, M.; Dzieciol-Anikiej, Z.; Barbas, C.; Reszec, J.; et al. Exploration of oxidized phosphocholine profile in non-small-cell lung cancer. Frontiers in molecular biosciences 2023, 10, 1279645, doi:10.3389/fmolb.2023.1279645.

Milos, T.; Rojo, D.; Nedic Erjavec, G.; Konjevod, M.; Tudor, L.; Vuic, B.; Svob Strac, D.; Uzun, S.; Mimica, N.; Kozumplik, O.; et al. Metabolic profiling of Alzheimer’s disease: Untargeted metabolomics analysis of plasma samples. Progress in neuro-psychopharmacology & biological psychiatry 2023, 127, 110830, doi:10.1016/j.pnpbp.2023.110830.

Metabolomics and Proteomics Core, Helmholtz Munich; Prof Michael Witting

Kretschmer, F.; Harrieder, E.M.; Hoffmann, M.A.; Böcker, S.; Witting, M. RepoRT: a comprehensive repository for small molecule retention times. Nature methods 2024, 21, 153-155, doi:10.1038/s41592-023-02143-z.

Salzer, L.; Novoa-Del-Toro, E.M.; Frainay, C.; Kissoyan, K.A.B.; Jourdan, F.; Dierking, K.; Witting, M. APEX: an Annotation Propagation Workflow through Multiple Experimental Networks to Improve the Annotation of New Metabolite Classes in Caenorhabditis elegans. Analytical chemistry 2023, 95, 17550-17558, doi:10.1021/acs.analchem.3c02797.

Witting, M.; Malik, A.; Leach, A.; Bridge, A.; Aimo, L.; Conroy, M.J.; O’Donnell, V.B.; Hoffmann, N.; Kopczynski, D.; Giacomoni, F.; et al. Challenges and perspectives for naming lipids in the context of lipidomics. Metabolomics : Official journal of the Metabolomic Society 2024, 20, 15, doi:10.1007/s11306-023-02075-x.

Metabolism, Digestion & Reproduction, Imperial College London; Prof Tim Ebbels

Ebbels, T.M.D.; van der Hooft, J.J.J.; Chatelaine, H.; Broeckling, C.; Zamboni, N.; Hassoun, S.; Mathé, E.A. Recent advances in mass spectrometry-based computational metabolomics. Current opinion in chemical biology 2023, 74, 102288, doi:10.1016/j.cbpa.2023.102288.

Kasapi, M.; Xu, K.; Ebbels, T.M.D.; O’Regan, D.P.; Ware, J.S.; Posma, J.M. LAVASET: Latent Variable Stochastic Ensemble of Trees. An ensemble method for correlated datasets with spatial, spectral, and temporal dependencies. Bioinformatics (Oxford, England) 2024, 40, doi:10.1093/bioinformatics/btae101.

Judge, M.T.; Ebbels, T.M.D. Problems, principles and progress in computational annotation of NMR metabolomics data. Metabolomics : Official journal of the Metabolomic Society 2022, 18, 102, doi:10.1007/s11306-022-01962-z.

Wieder, C.; Cooke, J.; Frainay, C.; Poupin, N.; Bowler, R.; Jourdan, F.; Kechris, K.J.; Lai, R.P.; Ebbels, T. PathIntegrate: Multivariate modelling approaches for pathway-based multi-omics data integration. PLoS computational biology 2024, 20, e1011814, doi:10.1371/journal.pcbi.1011814.