Publication 2022

Anandan, P. D.;  Rielly, C. D.; Benyahia, B., Optimal control policies of a crystallization process using inverse reinforcement learning. In Computer aided chemical engineering, Montastruc, L.; Negny, S., Eds. Elsevier: 2022; Vol. 51, pp 1093-1098.  https://doi.org/10.1016/B978-0-323-95879-0.50183-1   

Aulakh, P. K.;  Settanni, E.; Srai, J. S., Continuous manufacturing technologies in upstream pharmaceutical supply chains: Combining engineering and managerial criteria. Journal of Multi-Criteria Decision Analysis 2022, 29 (3-4), 298-312. https://doi.org/10.1002/mcda.1775

Campbell, T. J. S.;  Rielly, C. D.; Benyahia, B., Digital design and optimization of an integrated reaction-extraction-crystallization-filtration continuous pharmaceutical process. In 32nd European Symposium on Computer Aided Process Engineering, Montastruc, L.; Negny, S., Eds. Elsevier: 2022; Vol. 51, pp 775-780. https://doi.org/10.1016/b978-0-323-95879-0.50130-2

Chong, M. W. S.;  McGlone, T.;  Chai, C. Y.;  Briggs, N. E. B.;  Brown, C. J.;  Perciballi, F.;  Dunn, J.;  Parrott, A. J.;  Dallin, P.;  Andrews, J.;  Nordon, A.; Florence, A. J., Temperature Correction of Spectra to Improve Solute Concentration Monitoring by In Situ Ultraviolet and Mid-Infrared Spectrometries toward Isothermal Local Model Performance. Org Process Res Dev 2022, 26 (11), 3096-3105.  https://doi.org/10.1021/acs.oprd.2c00238

Chong, M. W. S.;  Ottoboni, S.;  Martin, A. R. G.;  Bowering, D.;  Price, C. J.;  Nordon, A.;  Oswald, I. D. H.; Ward, M. R., Crystal structure of a copper–mefenamate complex solvated with diglyme and water. Acta Crystallographica Section E Crystallographic Communications 2022, 78 (12), 1209-1212.  https://doi.org/10.1107/s2056989022010647

Doerr, F. J. S.; Brown, C. J.; Florence, A. J., Direct Image Feature Extraction and Multivariate Analysis for Crystallization Process Characterization. Cryst Growth Des 2022, 22 (4), 2105-2116. https://doi.org/10.1021/acs.cgd.1c01118

Edwards, P. T.;  Saunders, L. K.;  Grinter, D. C.;  Ferrer, P.;  Held, G.;  Shotton, E. J.; Schroeder, S. L. M., Determination of H-Atom Positions in Organic Crystal Structures by NEXAFS Combined with Density Functional Theory: a Study of Two-Component Systems Containing Isonicotinamide. J Phys Chem A 2022, 126 (19), 2889-2898.  https://doi.org/10.1021/acs.jpca.2c00439

Farouq, M. A. H.;  Kubiak-Ossowska, K.;  Al Qaraghuli, M. M.;  Ferro, V. A.; Mulheran, P. A., Functionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study. Int J Mol Sci 2022, 23 (9), 4832.  https://doi.org/10.3390/ijms23094832     

Garg, V.;  Deng, T.; Bradley, M. S. A., A new method for assessing powder flowability based on physical properties and cohesiveness of particles using a small quantity of samples. Powder Technology 2022, 395, 708-719. https://doi.org/10.1016/j.powtec.2021.10.027

Hoffmann, J.;  Flannigan, J.;  Cashmore, A.;  Lucia Briuglia, M.;  Steendam, R. R. E.;  Gerard, C.;  Haw, M.;  Sefcik, J.; ter Horst, J., The Unexpected Dominance of Secondary over Primary Nucleation. Faraday Discussions 2022. http://dx.doi.org/10.1039/D1FD00098E

Janssen, P. H. M.; Kulkarni, S. S.; Torrecillas, C. M.; Tegel, F.; Weinekoetter, R.; Meir, B.; Dickhoff, B. H. J., Effect of batch-to-batch variation of spray dried lactose on the performance of feeders. Powder Technology 2022, 409, 117776. https://doi.org/10.1016/j.powtec.2022.117776

Joglekar, N.;  Anderson Jr, E. G.;  Lee, K.;  Parker, G.;  Settanni, E.; Srai, J. S., Configuration of digital and physical infrastructure platforms: Private and public perspectives. Production and Operations Management 2022, 31 (12), 4515-4528 doi:  https://doi.org/10.1111/poms.13865  

Jolliffe, H. G.; Ojo, E.; Mendez, C.; Houson, I.; Elkes, R.; Reynolds, G.; Kong, A.; Meehan, E.; Becker, F. A.; Piccione, P. M.; Verma, S.; Singaraju, A.; Halbert, G.; Robertson, J., Linked experimental and modelling approaches for tablet property predictions. Int J Pharm 2022, 626, 122116. https://doi.org/10.1016/j.ijpharm.2022.122116

Lackowska, I., Dragosavac,M., Benyahia, B. Comparative Investigation of Membrane Systems for Crystallization and Spherical Agglomeration, The 3rd International Online Conference on Crystals session Industrial CrystallizationOnline, SciForum: Online, 2022. https://doi.org/10.3390/IOCC_2022-12162

Leng, J.;  Pickering, J. H.;  Schroeder, S. L. M.; Das, G., CrystalGrowthTracker: A Python package to analyse crystal face advancement rates from time lapse synchrotron radiography. Journal of Open Source Software 2022, 7 (79).  https://doi.org/10.21105/joss.04333

Li, W., Benyahia, B., Rielly, C.D. In Tuning shape and size of mefenamic acid crystals using wet-milling and sonication aided Direct Nucleation Control, The 3rd International Online Conference on Crystals session Industrial Crystallization, Online, SciForum: Online, 2022. https://doi.org/10.3390/IOCC_2022-12165

Liu, J. X.; Benyahia, B., Optimal start-up strategies of a combined cooling and antisolvent multistage continuous crystallization process. Computers & Chemical Engineering 2022, 159, 107671.  https://doi.org/10.1016/j.compchemeng.2022.107671

Li, W.;  Rielly, C. D.; Benyahia, B., Targeting Desired Particle Size for Improved Dissolution and Manufacturability of Mefenamic Acid. Chemistry Proceedings 2022, 9 (1), 21. https://doi.org/10.3390/IOCC_2022-12165

Mack, C.;  Hoffmann, J.;  Sefcik, J.; ter Horst, J. H., Phase diagram determination and process development for continuous antisolvent crystallizations. Crystals 2022, 12 (8), 1102 doi:  https://doi.org/10.3390/cryst12081102

Maclean, N.; Khadra, I.; Mann, J.; Williams, H.; Abbott, A.; Mead, H.; Markl, D., Investigating the role of excipients on the physical stability of directly compressed tablets. International Journal of Pharmaceutics: X 2022, 4, 100106. https://doi.org/10.1016/j.ijpx.2021.100106

Maldonado, D. A.; Vassileiou, A.; Johnston, B.; Florence, A. J.; Brown, C. J., Data mining crystallization kinetics. Digital Discovery 2022. https://doi.org/10.1039/D2DD00033D

Manson, A.;  Sefcik, J.; Lue, L., Temperature Dependence of Solubility Predicted from Thermodynamic Data Measured at a Single Temperature: Application to alpha, beta, and gamma-Glycine. Cryst Growth Des 2022, 22 (3), 1691-1706. https://doi.org/10.1021/acs.cgd.1c01217

McGinty, J.;  Svoboda, V.;  MacFhionnghaile, P.;  Wheatcroft, H.;  Price, C. J.; Sefcik, J., Continuous crystallisation of organic salt polymorphs. Frontiers in Chemical Engineering 2022, 4. https://doi.org/10.3389/fceng.2022.896329

McKechnie, D.;  Mulheran, P. A.;  Sefcik, J.; Johnston, K., Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation. J Phys Chem C Nanomater Interfaces 2022, 126 (38), 16387-16400.  https://doi.org/10.1021/acs.jpcc.2c04410

Miller, R.;  Sefcik, J.; Lue, L., Modeling Diffusive Mixing in Antisolvent Crystallization. Cryst Growth Des 2022, 22 (4), 2192-2207. 1 https://doi.org/0.1021/acs.cgd.1c01269

Muhieddine, M. H.;  Jonuzaj, S.;  Viswanath, S. K.;  Armstrong, A.;  Galindo, A.; Adjiman, C. S., Model-based solvent selection for integrated synthesis, crystallisation and isolation processes. In 32nd European Symposium on Computer Aided Process Engineering, Montastruc, L.; Negny, S., Eds. Elsevier: 2022; Vol. 51, pp 601-606. https://doi.org/10.1016/b978-0-323-95879-0.50101-6

Murphy, K. N.;  Naftaly, M.;  Nordon, A.; Markl, D. In Analysis of thz scattering of compacted granular materials using thz-tds, 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz), 28 Aug.-2 Sept. 2022; 2022; pp 1-2.doi:  https://doi.org/10.1109/IRMMW-THz50927.2022.9895792

Murphy, K. N.;  Naftaly, M.;  Nordon, A.; Markl, D., Polymer Pellet Fabrication for Accurate THz-TDS Measurements. Applied Sciences 2022, 12 (7), 3475. https://doi.org/10.3390/app12073475

Nakapraves, S.;  Warzecha, M.;  Mustoe, C. L.;  Srirambhatla, V.; Florence, A. J., Prediction of Mefenamic Acid Crystal Shape by Random Forest Classification. Pharm Res 2022, 39 (12), 3099-3111.  https://doi.org/10.1007/s11095-022-03450-4

Obamuyide, A., Johnston, B. In Meta-learning adaptive knowledge distillation for efficient biomedical natural language processing, Association for Computational Linguistics, Findings of the Association for Computational Linguistics: AACL-IJCNLP 2022: 2022. https://aclanthology.org/2022.findings-aacl.12

Ottoboni, S.;  Brown, C. J.;  Mehta, B.;  Jimeno, G.;  Mitchell, N. A.;  Sefcik, J.; Price, C. J., Digital Design of Filtration and Washing of Active Pharmaceutical Ingredients via Mechanistic Modeling. Org Process Res Dev 2022, 26 (12), 3236-3253.  https://doi.org/10.1021/acs.oprd.2c00165

Pickles, T.;  Mustoe, C.;  Brown, C.; Florence, A., Autonomous DataFactory: High-throughput screening for large-scale data collection to inform medicine manufacture. British Journal of Pharmacy 2022, 7 (2).  https://doi.org/10.5920/bjpharm.1128

Polyzois, H.;  Guo, R.;  Srirambhatla, V. K.;  Warzecha, M.;  Prasad, E.;  Turner, A.;  Halbert, G. W.;  Keating, P.;  Price, S. L.; Florence, A. J., Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III. Cryst Growth Des 2022, 22 (7), 4146-4156. https://doi.org/10.1021/acs.cgd.2c00152

Prasad, E.;  Robertson, J.; Halbert, G. W., Mefenamic acid solid dispersions: Impact of formulation composition on processing parameters, product properties and performance. International Journal of Pharmaceutics 2022, 121505.  https://doi.org/10.1016/j.ijpharm.2022.121505

Settanni, E.;  Heijungs, R.; Srai, J. S., Where have all the equations gone? A unified view on semi-quantitative problem structuring and modelling. Journal of the Operational Research Society 2022, 1-20. https://doi.org/10.1080/01605682.2022.2039565

Settanni, E.; Srai, J., Exploring interdependencies in digital supply chain transformations using gamification and visual- interactive techniques. 2022. https://doi.org/10.17863/CAM.93583

Shahid, M.;  Faure, C.;  Ottoboni, S.;  Lue, L.; Price, C., Employing Constant Rate Filtration To Assess Active Pharmaceutical Ingredient Washing Efficiency. Org Process Res Dev 2022, 26 (1), 97-110.  https://doi.org/10.1021/acs.oprd.1c00272

Sheridan, R.;  Cardona, J.;  Tachtatzis, C.;  Chen, Y.-C.;  Cleary, A.;  Briggs, N.;  Florence, A.;  Atkinson, R.;  Michie, C.;  Andonovic, I.; Sefcik, J., Effect of oscillatory flow conditions on crystalliser fouling investigated through non-invasive imaging. Chem Eng Sci 2022, 252, 117188.  https://doi.org/10.1016/j.ces.2021.117188

Stegemann, S.;  Sheehan, L.;  Rossi, A.;  Barrett, A.;  Paudel, A.;  Crean, A.;  Ruiz, F.;  Bresciani, M.;  Liu, F.;  Shariff, Z.;  Shine, M.;  Schmelzer, C.; Pense-Lheritier, A.-M., Rational and practical considerations to guide a target product profile for patient-centric drug product development with measurable patient outcomes – A proposed roadmap. European Journal of Pharmaceutics and Biopharmaceutics 2022, 177, 81-88. https://doi.org/10.1016/j.ejpb.2022.06.006

Sun, Z.;  Quon, J. L.;  Papageorgiou, C. D.;  Benyahia, B.; Rielly, C. D., Use of Wet Milling Combined with Temperature Cycling to Minimize Crystal Agglomeration in a Sequential Antisolvent-Cooling Crystallization. Cryst Growth Des 2022, 22 (8), 4730-4744. https://doi.org/10.1021/acs.cgd.1c01510

Svoboda, V.;  Venkatramanan, R.;  Jaap, M.;  Lue, L.;  ter Horst, J. H.; Sefcik, J., Co-crystal Phase Diagram Determination by the Solution Addition Method. Crystal Growth & Design 2022, 22 (5), 3376-3384. https://doi.org/10.1021/acs.cgd.2c00169

Walsh, E.;  Maclean, N.;  Turner, A.;  Alsuleman, M.;  Prasad, E.;  Halbert, G.;  Ter Horst, J. H.; Markl, D., Manufacture of tablets with structurally-controlled drug release using rapid tooling injection moulding. Int J Pharm 2022, 624, 121956. https://doi.org/10.1016/j.ijpharm.2022.121956

Warzecha, M.;  Verma, L.;  Chakrabarti, R.;  Hadjiev, V. G.;  Florence, A. J.;  Palmer, J. C.; Vekilov, P. G., Precrystallization solute assemblies and crystal symmetry. Faraday Discuss 2022, 235 (0), 307-321. https://doi.org/10.1039/D1FD00080B

Wilkinson, M. R.;  Martinez-Hernandez, U.;  Huggon, L. K.;  Wilson, C. C.; Dominguez, B. C., Predicting pharmaceutical crystal morphology using artificial intelligence. Crystengcomm 2022, 24 (43), 7545-7553 doi: https://doi.org/10.1039/d2ce00992g

Wilkinson, M. R.; Martinez-Hernandez, U.; Wilson, C. C.; Castro-Dominguez, B., Images of chemical structures as molecular representations for deep learning. Journal of Materials Research 2022, 37 (14), 2293-2303. https://doi.org/10.1557/s43578-022-00628-9