Deliverables Documents, reports (13) In-situ crystallographic identification of crystal growth in-situ crystallographic identification of crystal growth The generation of sets of computer generated structures for the thermodynamically plausible possible new polymorphs of the molecules Sets of computer generated structures for the thermodynamically plausible possible new polymorphs of the molecules Generation of a qualitative model of how to estimate whether a molecule is likely to have its polymorphic outcome affected by a high magnetic field Qualitative model of how to estimate whether a molecule is likely to have its polymorphic outcome affected by a high magnetic field from the thermodynamic plausibility of putative polymorphs and diamagnetic susceptibilities. The rationalisation of the effect of magnetic field on morphology may be feasible. Calculation of the estimated energy differences between polymorphs Calculation of the estimated energy differences between polymorphs. Crystallography data from the synthesis and characterisation of pharmaceutical targets under fields of 1 T to 37 T, being passed to WP2 for refinement of modelling "Synthesise and characterise pharmaceutical targets under fields of 1 T to 37 T (Constant Deliverable M0 - M36). Crystallography results to be passed to WP2 for refining of modelling (Deliverable #1.1 - M12-M36)." Annual report – Year 1 Successful low-dose TEM imaging of organic crystals Determination of the effect of magnetic field on structure effect of magnetic field on structure Electron crystallographic identification of the initial polymorph after a given synthesis Dissemination and Exploitation Plan Dissemination and Exploitation Plan: This deliverable will include the Consortium plan to allow third parties to access, exploit, reproduce and disseminate the data generated during the project (free of charge). These dissemination activities will be performed during the first and second reporting period and after the end of the project. It will also include an interim version of the exploitation plan. The main vectors of dissemination will be initially through the ‘usual channels’ of academic discourse and then later, through the creation and maintenance of intellectual property. Produce initial report Produce initial report and website at Month 2 Mechanistic study on crystal growth under high field Mid-Term Project Management Report Other (5) Scientific Interim Review Meeting 2 Agenda and list of presentations delivered during Scientific Interim Review Meeting 2 Open Day/workshop Scientific Review Meeting 3 Agenda and list of presentations delivered during scientific review meeting 3 Technical Action Check Meeting Technical Action Check Meeting: Agenda and list of presentations delivered during Technical Meeting Action Check Meeting Scientific Action Check Meeting 1 Scientific Action Check Meeting 1: Agenda and list of presentations delivered during first Scientific Action Check Meeting 1 Open Research Data Pilot (1) Data Management Plan Data Management Plan: Report on consortium Data Management Plan finished, detailing what data the consortium will generate, whether and how it will be exploited or made accessible for verification and re-use, and how it will be curated and preserved. The Project Administrator and the leaders of each WP (PIs) will use the University of Bristol as the base for all data management in MagnaPharm. The University has invested over £2 million in a dedicated Research Data Storage Facility (RDSF), managed by the Advanced Computing Research Centre (ACRC). The data to be stored will encompass all documents (text, MS Word), spreadsheets; scanned laboratory notebooks, diaries; online questionnaires, transcripts or surveys; digital audio or video recordings; contents of an application (input, output, log files for analysis software, simulation, software, schemas); documented methodologies and workflows and records of standard operating procedures and protocols. The University will preserve and provide access to research data, beyond the duration of a research activity. In accordance with recent initiatives on free access to research practices and outcomes, ALL of the data lodged at the University of Bristol will be freely available in a fully Open Access model. This is with the exception of commercially sensitive material, which will be stored as ‘restricted’ and/or ‘controlled’. Demonstrators, pilots, prototypes (1) Creation of a physical repository of crystal seeds of pharmaceutical products Creation of a crystal ‘seed on demand’ service Websites, patent fillings, videos etc. (1) MagnaPharm website live online Website: Creation of MagnaPharm professional project website and logo to serve as the information point of the project. Publications Peer reviewed articles (8) DONALD: A 2.5 T wide sample space permanent magnet Author(s): Jason Potticary, Michael P. Avery, Doug Mills, Simon R. Hall Published in: HardwareX, 2018, ISSN 2468-0672 Publisher: Elsevier DOI: 10.1016/j.ohx.2018.01.002 Lamotrigine ethanol monosolvate Author(s): Hall, Charlie L. Potticary, Jason Sparkes, Hazel A. Pridmore, Natalie E. Hall, Simon R. Published in: Acta Crystallographica Section E, Issue Volume 74, Part 5, May 2018, 2018, Page(s) 678-681, ISSN 2056-9890 Publisher: International Union of Crystallography Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction Author(s): Paolo Lucaioli, Elisa Nauha, Ilaria Gimondi, Louise S. Price, Rui Guo, Luca Iuzzolino, Ishwar Singh, Matteo Salvalaglio, Sarah L. Price, Nicholas Blagden Published in: CrystEngComm, Issue 20/28, 2018, Page(s) 3971-3977, ISSN 1466-8033 Publisher: Royal Society of Chemistry DOI: 10.1039/c8ce00625c Control and prediction of the organic solid state: a challenge to theory and experiment Author(s): Sarah L. Price Published in: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Science, Issue 474/2217, 2018, Page(s) 20180351, ISSN 1364-5021 Publisher: Royal Society of London DOI: 10.1098/rspa.2018.0351 The solubility and stability of heterocyclic chalcones compared with trans -chalcone Author(s): Stephen G. Sweeting, Charlie L. Hall, Jason Potticary, Natalie E. Pridmore, Stephen D. Warren, Matthew E. Cremeens, Gemma D. D'Ambruoso, Masaomi Matsumoto, Simon R. Hall Published in: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Issue 76/1, 2020, Page(s) 13-17, ISSN 2052-5206 Publisher: John Wiley and Sons Inc. DOI: 10.1107/s2052520619015907 Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs Author(s): Rui Guo, M. Nadia Uddin, Louise S. Price, Sarah L. Price Published in: The Journal of Physical Chemistry A, 2020, ISSN 1089-5639 Publisher: American Chemical Society DOI: 10.1021/acs.jpca.9b07104 Visualising early-stage liquid phase organic crystal growth via liquid cell electron microscopy Author(s): Jennifer Cookman, Victoria Hamilton, Louise S. Price, Simon R. Hall, Ursel Bangert Published in: Nanoscale, 2020, ISSN 2040-3364 Publisher: Royal Society of Chemistry DOI: 10.1039/c9nr08126g Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations Author(s): Jan Gerit Brandenburg, Jason Potticary, Hazel A. Sparkes, Sarah L. Price, Simon R. Hall Published in: The Journal of Physical Chemistry Letters, Issue 2017, 8, 2017, Page(s) 4319-4324, ISSN 1948-7185 Publisher: American Chemical Society DOI: 10.1021/acs.jpclett.7b01944 Intellectual Property Rights Patent (2) Solidification or Crystallisation Method Application/Publication number: GB 1902284.7 Date: 2019-02-19 Solidification or Crystallisation Method Application/Publication number: GB 1902284.7 Date: 2019-02-19 Searching for OpenAIRE data... There was an error trying to search data from OpenAIRE No results available
