High-throughput co-former screening and structural elucidation using resonant acoustic mixing and 3D electron diffraction
High-throughput co-former screening and structural elucidation using resonant acoustic mixing and 3D electron diffraction
Integrating 3D electron diffraction (3D ED) analysis into the screening workflow of multicomponent systems facilitates direct structural determination from high-throughput resonant acoustic mixing (RAM). This screening method enables the investigation of a wide experimental landscape, including various co-formers and solvents, within a short timeframe. Consequently, it allows for the rapid and efficient generation of numerous potential novel materials. Hit identification from the screening process is conducted through high-throughput X-ray powder diffraction (XRPD) and Raman microscopy, followed by structural determination of selected novel phases by 3D ED. This workflow has been demonstrated using sulfasalazine as an example active pharmaceutical ingredient (API), encompassing a broad range of crystallisation conditions. Multiple distinct diffractograms were observed, leading to the discovery and structural characterisation of two novel multicomponent systems of sulfasalazine by 3D ED, one of which shows evidence of tautomerisation within a single crystal.
Danks, Jacob
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Rainer, Daniel N.
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Hamza, Ahmed S.
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Coles, Simon J.
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Carter, Anthony B.
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Benson, Joseph E.G.
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Danks, Jacob
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Rainer, Daniel N.
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Hamza, Ahmed S.
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Coles, Simon J.
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Carter, Anthony B.
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Benson, Joseph E.G.
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Danks, Jacob, Rainer, Daniel N., Hamza, Ahmed S., Coles, Simon J., Carter, Anthony B. and Benson, Joseph E.G.
(2026)
High-throughput co-former screening and structural elucidation using resonant acoustic mixing and 3D electron diffraction.
CrystEngComm.
(doi:10.1039/D5CE01188D).
Abstract
Integrating 3D electron diffraction (3D ED) analysis into the screening workflow of multicomponent systems facilitates direct structural determination from high-throughput resonant acoustic mixing (RAM). This screening method enables the investigation of a wide experimental landscape, including various co-formers and solvents, within a short timeframe. Consequently, it allows for the rapid and efficient generation of numerous potential novel materials. Hit identification from the screening process is conducted through high-throughput X-ray powder diffraction (XRPD) and Raman microscopy, followed by structural determination of selected novel phases by 3D ED. This workflow has been demonstrated using sulfasalazine as an example active pharmaceutical ingredient (API), encompassing a broad range of crystallisation conditions. Multiple distinct diffractograms were observed, leading to the discovery and structural characterisation of two novel multicomponent systems of sulfasalazine by 3D ED, one of which shows evidence of tautomerisation within a single crystal.
Text
RAM 3D ED article submitted
- Accepted Manuscript
More information
Accepted/In Press date: 16 March 2026
e-pub ahead of print date: 17 March 2026
Identifiers
Local EPrints ID: 510314
URI: http://eprints.soton.ac.uk/id/eprint/510314
ISSN: 1466-8033
PURE UUID: f2ba7677-e8a5-4e4a-aa59-3ecf545c836e
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Date deposited: 25 Mar 2026 17:40
Last modified: 26 Mar 2026 03:08
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Contributors
Author:
Jacob Danks
Author:
Daniel N. Rainer
Author:
Ahmed S. Hamza
Author:
Anthony B. Carter
Author:
Joseph E.G. Benson
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