Projects per year
Organization profile
Organisation profile
he department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling (FABI) is part of the Pharmaceutical Institute of the Faculty of Medicine and Pharmacy of the Vrije Universiteit Brussel. It is located in building G, ground floor of the Brussels Health Campus (campus Jette (see location)) of the university.
The main research topics are situated in separation science, chemometrics and molecular modelling.
Chemometrics is defined as the chemical discipline that uses mathematics, statistics and formal logic to design or select optimal experimental procedures; to provide maximum relevant chemical information by analyzing chemical data and to obtain knowledge about chemical systems.
In Separation Science the main research goal is the evaluation of "the rational use of new developments in separation techniques". The separation techniques considered are liquid chromatography (LC - UPLC), capillary electrophoresis (CE), capillary electrochromatography (CEC) and supercritical fluid chromatography (SFC). Research is performed on chiral separation by means of all above mentioned techniques. Further, chromatographic fingerprint development for herbal extracts and their applications are studied, as well as drug impurity profiling by means of HPLC and SFC. The fingerprint applications can be considered for different purposes, such as identification and QC, similarity analysis, classification and calibration purposes. Their application usually requires the use of multivariate data analysis techniques
The data analysis aspects of the research are mainly conducted on separation science data. They comprise, for instance, the use of experimental designs to optimize separations, and multivariate similarity analyses, unsupervised and supervised discrimination/classification approaches and calibration aspects on fingerprint data. Additionally, chemometric techniques are used to evaluate the (dis)similarity of different chiral separation systems as well as in the comparison of SFC systems and columns.
Molecular modelling, or more specifically molecular computer simulations, can be regarded the “ultimate microscope” in the sense that solution-phase chemical phenomena can be studied at length- and timescales that are experimentally inaccessible, and in a native-like environment consisting of thousands of solvent molecules. We employ a wide variety of techniques, ranging from very empirical similarity searches and molecular docking over free energy perturbations to quantum chemistry, in order to advance 3 lines of study: (1) computer-aided design of drug-like molecules targeting the Glucocorticoid Receptor and the Cystine/Glutamate Antiporter System Xc-, (2) understanding the mechanism of chiral separations (see above) in terms of intermolecular interactions and predicting differences in retention, and (3) the computational study of partially rigidified peptides and organic mimetics of secondary structure elements in proteins.
The department is also part of an alliance research group with the University of Ghent, more specifically with the PAT (Process Analytical Technologies) research group of T. De Beer. It is called PAT-Chemometrics and the VUB group is mainly involved in the data analysis aspects of the joint research.
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Profiles
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Ief Jan De Greef
- Vrije Universiteit Brussel
- Pharmaceutical and Pharmacological Sciences - Education/Research Officer
- Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling
Person: Researcher, Administrative/technical staff
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Christine Duverger
- Vrije Universiteit Brussel
- Department of Analytical Chemistry, Applied Chemometrics and Molecular Modelling
- Medicine and Pharmacy academic/administration - Education/Research Officer
Person: Researcher, Administrative/technical staff
Projects
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OZR3251: Cofinancing OZR FWO Hercules MZW equipment: GHz-THz VNA measurement infrastructure: from benchtop to portable instruments serving advanced sensor solutions in a variety of multi-disciplinary application domains.
Stiens, J., Peeters, E., Maes, D., Vander Heyden, Y., Mangelings, D., Angelis, D., De Malsche, W., Rahier, H. & Van Assche, G.
1/05/18 → 30/04/23
Project: Fundamental
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FWOKN305: Modern chiral separation strategies: a tool to facilitate the development of QSRR models
Mangelings, D. & Vander Heyden, Y.
1/01/18 → 31/12/18
Project: Fundamental
Research output
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Anti-Cancer Activity of Curcumin on Multiple Myeloma.
Mirzaei, H., Bagheri, H., Ghasemi, F., Khoi, J. M., Pourhanifeh, M. H., Vander Heyden, Y., Mortezapour, E., Nikdasti, A., Jeandet, P., Khan, H. & Sahebkar, A., 2021, In : Anti-Cancer Agents in Medicinal Chemistry. 21, 5, p. 575-586 12 p.Research output: Contribution to journal › Article
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Extra Virgin Argan oils’ shelf-life monitoring and prediction based on chemical properties or FTIR fingerprints and chemometrics.
Kharbach, M., Marmouzi, I., Kamal, R., Yu, H., Barra, I., Cherrah, Y., Alaoui, K., Vander Heyden, Y. & Bouklouze, A., 2021, In : Food Control. 121, 107607.Research output: Contribution to journal › Article
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Feasibility study on exhaled-breath analysis by untargeted Selected-Ion Flow-Tube Mass Spectrometry in children with cystic fibrosis, asthma, and healthy controls: comparison of data pretreatment and classification techniques.
Segers, K., Slosse, A., Viaene, J., Bannier, M. A. G. E., Van de Kant, K. D. G., Dompeling, E., Van Eeckhaut, A., Vercammen, J. & Vander Heyden, Y., 1 Apr 2021, In : Talanta. 225, 122080.Research output: Contribution to journal › Article
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Four Pistacia atlantica species (atlantica, cabulica, kurdica and mutica): a review of their botany, ethnobotany, phytochemistry and pharmacology.
Ben Ahmed, Z., Yousfi, M., Viaene, J., Dejaegher, B., Demeyer, K. & Vander Heyden, Y., 2021, In : Journal of Ethnopharmacology. 265, 113329.Research output: Contribution to journal › Article
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Four Pistacia atlantica subspecies (atlantica, cabulica, kurdica and mutica): A review of their botany, ethnobotany, phytochemistry and pharmacology
Ben Ahmed, Z., Yousfi, M., Viaene, J., Dejaegher, B., Demeyer, K. & Heyden, Y. V., 30 Jan 2021, In : Journal of Ethnopharmacology. 265, 113329.Research output: Contribution to journal › Article
1 Citation (Scopus)
Activities
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Optimization of capillary electrophoresis and supercritical fluid chromatography methods for the separation of silymarin.
Petra Riasová (Speaker), P. Jac (Contributor), M. Polasek (Contributor), Yvan Vander Heyden (Contributor)27 Jan 2021 → 28 Jan 2021Activity: Talk or presentation › Talk or presentation at a conference
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HTC16 - 16th International Symposium on Hyphenated Techniques in Chromatography and Separation Technology.
Karen Segers (Participant)29 Jan 2020 → 30 Jan 2020Activity: Participating in or organising an event › Participation in conference
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ChemCYS 2020
Jordy Peeters (Organiser)19 Feb 2020 → 21 Feb 2020Activity: Participating in or organising an event › Participation in conference
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Targeted metabolomics of the brain – the quest for sensitivity, selectivity and throughput.
Ann Van Eeckhaut (Invited speaker), Jana Bongaerts (Contributor), Marie-Laure Custers (Contributor), Liam Nestor (Contributor), Anouk Pierre (Contributor), Dimitri De Bundel (Contributor), Ilse Smolders (Contributor)29 Jan 2020 → 31 Jan 2020Activity: Talk or presentation › Talk or presentation at a conference
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Xiaoyun LEI
Yvan Vander Heyden (Host)1 Sep 2019 → 31 Mar 2020Activity: Hosting a visitor › Hosting an academic visitor