METABOLOMICS WORKFLOW: RECENT DEVELOPMENTS IN THE ANALYTICAL PROCESS

Coral Barbas, CEMBIO, Universidad San Pablo CEU, Madrid, España (cbarbas@ceu.es)

In an analytical environment it is curious to see how many researchers consider that either “omics technologies” are “magic technologies” where you introduce data and get information by using software tools or just the opposite, “fairy tale technologies” where everything is unreliable. Indeed metabolomics is the omics with a closer relationship to Analytical Chemistry. Even more, I would say that Metabolomics is producing an evolution in analytical terms and concepts. Metabolomics workflow mimics the classical steps in the “Analytical Process” and our group has been developing tools to increase analytical quality and confidence at every step of the workflow, while at the same time applying our developments in real world studies because the path is made by walking.

Examples of different studies to avoid black boxes in untargeted metabolomics will be presented.

1.-Sampling and sample collection: Brain tissue obtained from autopsy is practically the only source of normal brain in humans. The post-mortem time (PT)-induced changes that may occur at both the metabolomics and anatomical levels in the brains will affect the conclusions obtained(1). In another study a popular method of cell isolation (fluorescence-activated cell sorting (FACS)) was considered. The impact of FACS on the cell metabolome was deeply investigated (2).

2.-Identification. CEU Mass Mediator (CMM) is an on-line open source tool developed at CEMBIO (3). It aims aiding researchers when performing metabolite annotation. In addition, CMM scores the annotations which matched the query parameters using 122 rules based on expert knowledge (4). The information from external databases has been refreshed, and an in-house library with oxidized lipids not present in other sources has been added. This has increased the number of experimental and predicted metabolites. Furthermore, new taxonomy and ontology metadata have been included. CMM has expanded its functionalities with a service for the annotation of oxidized glycerophosphocholines, a service for spectral comparison from MS2 data, and a spectral quality-assessment service.

References

1.- C. Gonzalez-Riano et al. Metabolomics and neuroanatomical evaluation of post-mortem changes in the hippocampus. Brain Structure and Function 2017. 222, 6, 2831–2853.

2.- Binek A et al. Flow Cytometry Has a Significant Impact on the Cellular Metabolome. J Proteom Res 2018 (on line publication).

3.-Gil de la Fuente et al. Knowledge-based metabolite annotation tool: CEU Mass Mediator. J. Pharm. Biomed. Anal. 2018 154, 138-149.

4.-Gil-De-La Fuente, et al. CEU Mass Mediator 3.0: a metabolite annotation tool. J. Proteome Res 2019, 18 (2), 797–802.

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Abstract Reference & Short Personal Biography of Presenting Author

PROF.CORAL BARBAS is currently Full Professor of Analytical Chemistry at Pharmacy Faculty, Universidad CEU San Pablo, Madrid (Spain) and Director for the “Centre for Metabolomics and Bioanalysis” (CEMBIO) at this Faculty. She is also Director for CEU International School of Doctorate (CEINDO); Visiting Professor at Imperial College London, Department of Surgery and Cancer. As previous appointments she was Vice-Chancellor for Research at Universidad CEU San Pablo and Marie Curie Fellow at Kings College London and visiting Professor at Bialystok Medical University.

She is the author of more than 250 papers, with current research interests in all the steps in metabolomics workflow: experimental design, sample pretreatment, analytical methods for targeted and untargeted metabolomics, method validation, data treatment, compound identification and interpretation. Her researcher is focused on multiplatform analysis with GC-MS, LC-MS and CE-MS of all kind of biological samples searching for disease biomarkers, prognostic biomarkers, mechanisms of action of a drug, diet, etc.

Her awards include Angel Herrera Research Award and Teaching Award, the medal of Bialystok Medical University and she was named to the 2016 Power List, the 50 Most Influential Women in Analytical Chemistry in the World, The Analytical Scientist and recently she has received the award of the Belgian Society of Pharmaceutical Sciences (BSPS 2018) and a Honoris causa doctorate in Bialystok Medical University Member of different boards of international Committees and Editor for Journal of Pharmaceutical and Biomedical Analysis.