Projects per year
Organisation profile
Organisation profile
The department consists of two research groups. The main subject of the first (Analytical chemistry) is chemometrics, the application of mathematical and statistical methods to chemical data. This includes both fundamental and more applied work. The fundamental work involves for instance the development of more robust neural networks, variable selection in conjunction with partial least squares or wavelet signal processing that can be applied to sets of spectra instead of to single spectra. The applications, often carried out in collaboration with consortium of industries, such as Glaxo-Wellcome, Novartis, Unilever and Shell to name only a few, concern the online analysis of processes, algorithms for autonomic recognition of excipients with near infra red data, multivariate calibration methods for the determination of octane numbers or the content of active substances in pharmaceuticals, purity analysis of pharmaceuticals, experimental design to speed up the upscaling of granulation processes, schemes for comparing and validating two analysis methods, etc. Additionally, separation methods in pharmaceutical analysis are studied. For instance, a knowledge based method for the selection and optimisation of separation methods for chiral drugs is developed. The second research group concerns Pharmaceutical technology: the subject is the development of different pharmaceutical forms and the investigation of the important parameters involved using optimisation techniques (tableting, sustained release, coating, liposomes, dissolution, chemical stability).
Keywords
- Drug Analysis
- Chemometrics
- Analytical Chemistry
- Chromatography
- Artificial Intelligence
- Food Analysis
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Collaborations and top research areas from the last five years
Profiles
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Camilla Segers
- Vrije Universiteit Brussel
- Analytical Chemistry and Pharmaceutical Technology
- Vriendenkring VUB - Undefined
Person: Sympathiser, Researcher
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GIFT73: Gifts to the department for the payment of E. Marchand
Vercammen, J.
28/11/06 → …
Project: Fundamental
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FWOAL702: Chemometrics and metabolite profiles for the prospective study and quality control of plants of pharmaceutical interest: bringing this untapped approach into the field
Vander Heyden, Y. & Henriques, A. T.
1/09/13 → 31/08/16
Project: Fundamental
Research output
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A Simple Model for the Pauli Repulsion with Possible Utility in QM, MM and Chemical Education
Peeters, J. & Vanommeslaeghe, K., 13 Aug 2024, In: Journal of Chemical Theory and Computation. 20, 15, p. 6728-6737 10 p.Research output: Contribution to journal › Article › peer-review
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Computational exploration of the conformational diversity and chiral recognition mechanism of polysaccharide-based chiral selectors
Ameli, F., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 7 Jul 2024.Research output: Unpublished contribution to conference › Poster
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A novel Adaptive Biasing Force (ABF) variant that combines conceptual simplicity with improved convergence when applied to condensed-phase biomolecular problems
Vanommeslaeghe, K., Peeters, J. & Tran, D. H., Aug 2023.Research output: Unpublished contribution to conference › Poster
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Applicability of the DPRA on mixture testing: challenges and opportunities
Marcelis, Q., Deconinck, E., Rogiers, V., Vanhaecke, T. & Desmedt, B., Sep 2023, In: Archives of Toxicology. 97, 9, p. 2453-2461 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile2 Citations (Scopus)29 Downloads (Pure) -
Comparison of supercritical fluid chromatographic methods to predict the skin permeability of pharmaceutical and cosmetic compounds
Grooten, Y., Mangelings, D. & Vander Heyden, Y., 15 Mar 2023, In: Journal of Chromatography. A. 1692, p. 1-11 11 p., 463855.Research output: Contribution to journal › Article › peer-review
1 Citation (Scopus)
Activities
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Retention and enantioselectivity modelling of structurally diverse pharmaceuticals analyzed on polysaccharide-based stationary phases
Pieter De Gauquier (Speaker), Jordy Peeters (Contributor), Fardine Ameli (Contributor), Kenno Vanommeslaeghe (Contributor), Yvan Vander Heyden (Contributor) & Debby Mangelings (Contributor)
9 Sep 2024 → 12 Sep 2024Activity: Talk or presentation › Talk or presentation at a conference
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Solvent-dependent conformational diversity of polysaccharide-based chiral selectors
Fardine Ameli (Speaker), Robbe Van de Velde (Contributor), Yvan Vander Heyden (Contributor), Debby Mangelings (Contributor) & Kenno Vanommeslaeghe (Contributor)
28 Apr 2023Activity: Talk or presentation › Talk or presentation at a conference
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Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases
Pieter De Gauquier (Speaker), Jordy Peeters (Contributor), Kenno Vanommeslaeghe (Contributor), Yvan Vander Heyden (Contributor) & Debby Mangelings (Contributor)
27 Apr 2023 → 28 Apr 2023Activity: Talk or presentation › Talk or presentation at a conference
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Evaluation of different supercritical fluid chromatographic systems to model the skin permeability of pharmaceutical and cosmetic compounds
Debby Mangelings (Speaker), Yasmine Grooten (Contributor) & Yvan Vander Heyden (Contributor)
11 Sep 2022 → 14 Sep 2022Activity: Talk or presentation › Talk or presentation at a conference
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Molecular dynamics study of the mechanism behind diversity in the effects of 5-HT2A modulation
Jordy Peeters (Speaker) & Kenno Vanommeslaeghe (Contributor)
Sep 2022Activity: Talk or presentation › Talk or presentation at a workshop/seminar
Equipment
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Capilaire zone elektroforese
Analytical Chemistry and Pharmaceutical TechnologyFacility/equipment: Equipment
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Fluorescentiedetector
Analytical Chemistry and Pharmaceutical TechnologyFacility/equipment: Equipment
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Haskel perslucht gedreven vloeistofpomp
Analytical Chemistry and Pharmaceutical TechnologyFacility/equipment: Equipment
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Datasets
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Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases
De Gauquier, P. (Creator), Peeters, J. (Creator), Vanommeslaeghe, K. (Creator), Vander Heyden, Y. (Creator) & Mangelings, D. (Creator), Zenodo, 2024
DOI: https://doi.org/10.5281/zenodo.14289039
Dataset