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 novel replica exchange molecular dynamics variant for efficient conformational sampling and free energy calculations
Ameli, F., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 15 Sept 2025.Research output: Unpublished contribution to conference › Poster
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Chemical characterization of menstrual and intimate care products: An extractables & leachables investigation
Marcelis, Q., Deconinck, E., Rogiers, V., Demaegdt, H., Mario, M. D., Vanhaecke, T. & Desmedt, B., Apr 2025, In: Environment International. 198, 13 p., 109401.Research output: Contribution to journal › Article › peer-review
Open Access -
Chiral chromatography on polysaccharide-based chiral selectors: exploration of their conformational diversity and chiral recognition mechanisms using computational methods
Ameli, F., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 15 Jun 2025.Research output: Unpublished contribution to conference › Poster
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Collagen as a stress test and a tool for improvement of glycine and proline conformations in biomolecular force fields
Vanommeslaeghe, K., 19 Aug 2025, In: Biophysical journal. 124, 16, p. 2566-2568 3 p.Research output: Contribution to journal › Article › peer-review
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Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations
Peeters, J., De Gauquier, P., Ameli, F., Heyden, Y. V., Mangelings, D. & Vanommeslaeghe, K., 17 Oct 2025, In: PLOS ONE. 20, 10, 24 p., e0333635.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)2 Downloads (Pure)
Activities
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Development of QSERR models for predicting retention, enantioseparation and elution sequence of enantiomers 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)
31 Mar 2025 → 1 Apr 2025Activity: Talk or presentation › Talk or presentation at a conference
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Chiral separations on polysaccharide-based chiral selectors: exploring their conformational diversity and chiral recognition mechanisms using computational methods
Fardine Ameli (Speaker), Yvan Vander Heyden (Contributor), Debby Mangelings (Contributor) & Kenno Vanommeslaeghe (Contributor)
31 Mar 2025 → 1 Apr 2025Activity: Talk or presentation › Talk or presentation at a conference
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Development of quantitative structure enantioselectivity retention relationships to predict enantioseparations on polysaccharide-based chiral stationary phases
Debby Mangelings (Speaker), Pieter De Gauquier (Contributor), Jordy Peeters (Contributor), Fardine Ameli (Contributor), Yvan Vander Heyden (Speaker) & Kenno Vanommeslaeghe (Contributor)
15 Jun 2025 → 19 Jun 2025Activity: Talk or presentation › Talk or presentation at a conference
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Chiral chromatography on polysaccharide-based chiral selectors: exploration of their conformational diversity and chiral recognition mechanisms using computational methods
Fardine Ameli (Speaker), Yvan Vander Heyden (Contributor), Debby Mangelings (Contributor) & Kenno Vanommeslaeghe (Contributor)
15 Jun 2025 → 19 Jun 2025Activity: Talk or presentation › Talk or presentation at a conference
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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 Sept 2024 → 12 Sept 2024Activity: Talk or presentation › Talk or presentation at a conference
Datasets
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A Simple Model for the Pauli Repulsion with Possible Utility in QM, MM and Chemical Education
Peeters, J. (Creator) & Vanommeslaeghe, K. (Creator), Zenodo, 2025
Dataset
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Molecular dynamics study of differential effects of serotonin-2A-receptor (5-HT2AR) modulators
Peeters, J. (Creator), De Bundel, D. (Creator) & Vanommeslaeghe, K. (Supervisor), Zenodo, Jun 2025
Dataset
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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
Dataset