Publications 2025

‍Abbas, F. S., M. Hou, P, Morres, J., Goldie, J. Tsioutsios, A., Portela, V., Boulay, Q., Thiolliere, R., Stark, A., Schwartz, J., Guerin, J., Maloney, A.G.P., Moldovan, A.A., Reybolds, G.K., Mantanus, J., Chapman, P., Florence, A., Markl, M. Accelerated Medicines Development using a Digital Formulator and a Self-Driving Tableting DataFactory. (Pre-print) https://arxiv.org/abs/2503.174112025. DOI: https://doi.org/10.48550/arXiv.2503.17411.

Adjiman, C. S.; Galindo, A. Challenges and opportunities for computer-aided molecular and process design approaches in advancing sustainable pharmaceutical manufacturing. Current Opinion in Chemical Engineering 2025, 47, 101073. DOI: https://doi.org/10.1016/j.coche.2024.101073 .

Ahmed, B.; Raval, V.; McGowan, M.; Yang, Y.; Langston, M.; Papageorgiou, C. D.; Smith, K. Particle engineering of a needle-like active pharmaceutical ingredient into size controlled agglomerates: Part I. Process scalability and development. International Journal of Pharmaceutics 2025, 686, 126363. DOI: https://doi.org/10.1016/j.ijpharm.2025.126363.

Bordos, E.; Das, G.; Schroeder, S. L. M.; Florence, A.; Halbert, G. W.; Robertson, J. Probing the interplay between drug saturation, processing temperature and microstructure of amorphous solid dispersions with synchrotron X-ray phase-contrast tomography. International Journal of Pharmaceutics 2025, 669, 125018. DOI: https://doi.org/10.1016/j.ijpharm.2024.125018.

Chong, M. W. S.; Ward, M. R.; McFarlan, C.; Parrott, A. J.; Dallin, P.; Andrews, J.; Oswald, I. D. H.; Nordon, A. Calibration free approaches for rapid polymorph discrimination via low frequency (THz) Raman spectroscopy. Chemical Communications 2025, 61 (5), 925-928, 10.1039/D4CC05591H. DOI: https://dx.doi.org/10.1039/D4CC05591H.

Cooley, I.; Wang, W.; Kozyrev, V.; Wildman, R. D.; Johnston, B. F.; Croft, A. K. Predictive Approaches for 3D-Printing: Methods and Approaches for Polymeric Materials. WIREs Computational Molecular Science 2025, 15 (5), e70048. DOI: https://doi.org/10.1002/wcms.70048.

Fulladosa, E.; Chong, M. W. S.; Parrott, A. J.; dos Santos, R.; Russell, J.; Nordon, A. Developing robust food composition models: Strategies for handling temperature and packaging variations in dry-cured ham using near infrared spectrometry. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2025, 332, 125823. DOI: https://doi.org/10.1016/j.saa.2025.125823.

Gao S, B. B. Robust Techno-economic Analysis, Life Cycle Assessment, and Quality and Sustainability by Digital Design of Three Alternative Continuous Pharmaceutical Tablet Manufacturing Processes. Systems and Control Transactions 2025, 4, 2568-2573. DOI: https://doi.org/10.69997/sct.104102.

Gasol-Cardona, J.; Ward, M. R.; Comboni, D.; Hanfland, M.; Scatena, R.; Warren, M. R.; Maloney, A. G. P.; Oswald, I. D. H. Pressure-induced phase behaviour and compressibility of the racemic and chiral solid forms, ofloxacin and levofloxacin. CrystEngComm 2025, 10.1039/D5CE00855G. DOI: https://dx.doi.org/10.1039/D5CE00855G.

Gasol-Cardona, J.; Ward, M. R.; Gutowski, O.; Drnec, J.; Jandl, C.; Stam, D.; Maloney, A. G. P.; Markl, D.; Price, S. W. T.; Oswald, I. D. H. Spatial and Temporal Visualization of Polymorphic Transformations in Pharmaceutical Tablets. Angew Chem Int Ed Engl 2025, 64 (2), e202412976. DOI:  https://dx.doi.org/10.1002/anie.202412976  (acccessed 2025/02/18).

Gnanenthiran, S.; Hewitt, C.; Rao, P.; Pitt, K.; Litster, J.; Smith, R. Undesired agglomeration in agitated filter dryers: A critical review. Powder Technology 2025, 466, 121425. DOI: https://doi.org/10.1016/j.powtec.2025.121425.

Gorecki, J.; Murphy, K. N.; Markl, D.; Burnett, A. D.; Naftaly, M. Unveiling the Origin of Spurious Features in THz-TDS of Powder Compacts. IEEE Transactions on Terahertz Science and Technology 2025, 15 (3), 418-430. DOI: https://dx.doi.org/10.1109/TTHZ.2025.3549944

Houson, I.; Siddique, H.; Chong, M. W. S.; Robertson, M.; Turner, A. J.; Nordon, A.; Osman, A.; Galindo, A.; Dunn, A. S.; Johnston, B.; et al. Quality by digital design in action: a workflow for crystallisation and isolation. International Journal of Pharmaceutics 2025, 686, 126343. DOI: https://doi.org/10.1016/j.ijpharm.2025.126343.

Ibrahim, I.; Carroll, M.; Almudahka, A.; Mann, J.; Abbott, A.; Winge, F.; Davis, A.; Hens, B.; Khadra, I.; Markl, D. Particle-based investigation of excipients stability: the effect of storage conditions on moisture content and swelling. RSC Pharmaceutics 2025, 2 (2), 369-386, 10.1039/D4PM00259H. DOI: https://dx.doi.org/10.1039/D4PM00259H.

Ibrahim, I.; Mann, J.; Abbott, A.; Winge, F.; Davis, A.; Hens, B.; Khadra, I.; Markl, D. Linking powder to tablet stability: Length- and time-scale prediction of moisture sorption. International Journal of Pharmaceutics 2025, 684, 126154. DOI: https://doi.org/10.1016/j.ijpharm.2025.126154.

Jesney, H.; Maclean, N.; Salehian, M.; Mann, J.; Barker, R.; Khadra, I.; Markl, D. Spatially-resolved quantification of erosion and swelling of tablets in a paddle dissolution apparatus with integrated optical coherence tomography. International Journal of Pharmaceutics 2025, 683, 126082. DOI: https://doi.org/10.1016/j.ijpharm.2025.126082.

Jolliffe, H. G.; Velazco-Roa, M. A.; de Juan, L. M.; Prostredny, M.; Torrecillas, C. M.; Reynolds, G.; McElhone, D.; Robertson, J. Characterisation of a continuous blender: Impact of physical properties on mass holdup behaviour. Powder Technology 2025, 449, 120440. DOI: https://doi.org/10.1016/j.powtec.2024.120440.

Kakde, D.; Fetah, B.; Bebiano, S. S.; Ward, M. R.; Doherty, C. L.; Markl, D.; Oswald, I. D. H. Real-time polymorphic form assessment of pharmaceuticals at tabletting pressures using micro-scale quantities. International Journal of Pharmaceutics 2025, 678, 125707. DOI: https://doi.org/10.1016/j.ijpharm.2025.125707.

Kathyola, T. A.; Chang, S.-Y.; Willneff, E. A.; Willis, C. J.; Cibin, G.; Wilson, P.; Kroner, A. B.; Shotton, E. J.; Dowding, P. J.; Schroeder, S. L. M. How non-aqueous media direct the reaction of Ca(OH)2 with CO2 to different forms of CaCO3: operando mid-infrared and X-ray absorption spectroscopy studies. Physical Chemistry Chemical Physics 2025, 27 (18), 9668-9675, 10.1039/D4CP04774E. DOI: https://dx.doi.org/10.1039/D4CP04774E.

Kendall, T.; Hobson, D.; Javid, N.; Burns, I. S.; Sefcik, J. Investigation of the role of filtration in suppressing laser-induced nucleation of glycine. CrystEngComm 2025, 27 (42), 6956-6965, 10.1039/D5CE00516G. DOI: https://doi.org/10.1039/D5CE00516G .

Ma, Y.; Li, W.; Liu, J.; Shang, G.; Yang, H.; Gong, J.; Nagy, Z. K.; Benyahia, B. Digital design and optimization of the integrated synthesis and crystallization process using data-driven approaches. Aiche J 2025, 71 (10), e18931. DOI: https://doi.org/10.1002/aic.18931.

Mackay, R., Sefcik, J., Mohammadpour, M., Johnston, K., Lau, A. Interface-Induced Concentration Enhancement in Glycine Solutions Investigated Using Surface Plasmon Resonance Spectroscopy and Molecular Dynamics Simulations. Strathclyde, U. o., Ed.; 2025.

 Miller, R., Cardona Barber, I., Lue, L., Sefcik, J., Nazemifad, N.,. Mixing Times of Miscible Liquid Systems in Agitated Vessels. Processes 2025, 1083. DOI: https://doi.org/10.3390/pr13041083.

Murphy, K. N.; Markl, D.; Naftaly, M. Non-destructive tracking of particle size variations in granular compacts by terahertz time domain spectroscopy. Powder Technology 2025, 464, 121155. DOI: https://doi.org/10.1016/j.powtec.2025.121155.

Mustoe, C. L.; Turner, A. J.; Urwin, S. J.; Houson, I.; Feilden, H.; Markl, D.; Al Qaraghuli, M. M.; Chong, M. W. S.; Robertson, M.; Nordon, A.; et al. Quality by digital design to accelerate sustainable medicines development. International Journal of Pharmaceutics 2025, 681, 125625. DOI: https://doi.org/10.1016/j.ijpharm.2025.125625.

Paliwal, S.; Perdomo, F. A.; Bernet, T.; Alyazidi, A.; Haslam, A. J.; Jackson, G.; Galindo, A. Extending the SAFT-γ Mie group-contribution approach to model cyclic ketones: application to monoterpenoids. Molecular Physics 2025, 123 (21-22), e2493320. DOI: https://doi.org/10.1080/00268976.2025.2493320 .

Pickles, T.; Leghrib, Y.; Weisshaar, M.; Goncharuk, M.; Timperman, P.; Doherty, T.; Ford, D. D.; Moores, J.; Florence, A. J.; Brown, C. J. Automated scale-up crystallisation DataFactory for model-based pharmaceutical process development: a Bayesian case study. Digital Discovery 2025, 4 (8), 2025-2032, 10.1039/D4DD00406J. DOI: https://dx.doi.org/10.1039/D4DD00406J. 

Settanni, E.; Srai, J. S. It’s a long way to the top (if you wanna biplot): a back-to-basics perspective on the implementation of principal component biplots in R. Quality & Quantity 2025. DOI: https://doi.org/10.1007/s11135-025-02266-9 .

 Srai, J. S.; Harrington, T. S.; Joglekar, N. R.; Narayanan, S. Convergence of Product, Production, and Supply Chain Design Rules: Evidence From Pharmaceutical Pre-Competitive Collaboration Networks. Journal of Operations Management 2025, 71 (3), 314-334. DOI: https://doi.org/10.1002/joom.1352.

Srai, J. S.; Margolles, A. C.; Guo, D. Q. Digital transformation of electronic patient information leaflets (ePIL): the case of multinational pharmaceutical manufacturers. International Journal of Production Research 2025, 1-21. DOI: https://dx.doi.org/10.1080/00207543.2024.2445704.

Torrecillas, C. M.; Jolliffe, H. G.; Elkes, R.; Reynolds, G.; Aroniada, M.; Shier, A. P.; Verrier, H.; Fathollahi, S.; Robertson, J. A Machine Learning approach to transferable Loss-in-Weight feeder mass flow prediction from equipment configuration and material properties. Powder Technology 2025, 463, 121154. DOI: https://doi.org/10.1016/j.powtec.2025.121154.

Wu, K. E.; Brown, C. J.; Robertson, M.; Johnston, B. F.; Lloyd, R.; Panoutsos, G. Testing on continuous production of mefenamic acids—Design of experiment through simulation and process optimisation. European Journal of Pharmaceutical Sciences 2025, 210, 107102. DOI: https://doi.org/10.1016/j.ejps.2025.107102

Yerragunta, M.; Veliz, A. C.; Warzecha, M.; Hadjiev, V. G.; Florence, A. J.; Zerze, G. H.; Rimer, J. D.; Vekilov, P. G. Mesoscopic Solute-Rich Clusters in Organic Solutions. Crystal Growth & Design 2025, 25 (11), 3958-3967. DOI: https://doi.org/10.1021/acs.cgd.5c00370

Yewale A, Y. X., Benyahia B. Robust pharmaceutical tableting process through combined probabilistic design space and flexibility analysis. Systems and Control Transactions 2025, 637-643. DOI: https://doi.org/10.69997/sct.128065.

Yuan, X.; Nagy, Z. K.; Benyahia, B. A comprehensive framework for model evaluation and refinement using MBDoE estimability and structural identifiability: application to a crystallization process. Chemical Engineering Journal Advances 2025, 23, 100823. DOI: https://doi.org/10.1016/j.ceja.2025.100823.