Pan-European solid-state NMR Infrastructure for Chemistry-Enabling Access

Soltsov. M; Pinon. A; Aussenac. F; Schlagnitweit. J; Reiter. C; Purea. A; Melzi. R; Engelke. F; Martin. D; Krambeck. S; Biscans. A; Kay. E; Emsley. L; Schantz. S, "1H–19F cross-polarization magic angle spinning dynamic nuclear polarization NMR investigation of advanced pharmaceutical formulations"
J. Mag. Reso Vol.371,
DOI: 10.1016/j.jmr.2024.107827
Open access: https://www.sciencedirect.com/science/article/pii/S1090780724002118?via%3Dihub
Raw data: https://doi.org/10.5281/zenodo.14974977

Scott, F.J., Eddy, S., Gullion, T., Mentink-Vigier, F., "Sorbitol-Based Glass Matrices Enable Dynamic Nuclear Polarization beyond 200 K"
J. Phys. Chem. Lett
DOI: 10.1021/acs.jpclett.4c02054
Open access: https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c02054
Raw data: https://doi.org/10.5281/zenodo.14975876

F. De Biasi, M. A. Hope, Y. F. Qiu, P. J. Brown, M. Visegrdi, O. Ouari, M. R. Wasielewski and L. Emsley, "Magic Angle Spinning Solid-State13 Photochemically Induced Dynamic Nuclear Polarization by a Synthetic Donor-Chromophore-Acceptor System at 9.4 T."
Journal of Physical Chemistry Letters Vol.15, 5488-5494
DOI: 10.1021/acs.jpclett.4c01121
Open access: https://pubs.acs.org/doi/10.1021/acs.jpclett.4c01121
Raw data: https://zenodo.org/records/11184222

F. De Biasi, G. Karthikeyan, M. Visegrdi, M. Levien, M. A. Hope, P. J. Brown, M. R. Wasielewski, O. Ouari and L. Emsley, "Light-Induced H NMR Hyperpolarization in Solids at 9.4 and 21.1"
T. J. Am. Chem. Soc Vol.146, 19667-19672
DOI: 10.1021/jacs.4c06151
Open access: https://pubs.acs.org/doi/epdf/10.1021/jacs.4c06151
Raw data: https://zenodo.org/records/12685639

S. Jekhmane, M. G. N. Derks, S. Maity, C. J. Slingerland, K. Tehrani, J. Medeiros-Silva, V. Charitou, D. Ammerlaan, C. Fetz, N. A. Consoli, R. V. K. Cochrane, E. J. Matheson, M. van der; Weijde, B. O. W. Elenbaas, F. Lavore, R. Cox, J. H. Lorent, M. Baldu, "Host defence peptide plectasin targets bacterial cell wall precursor lipid II by a calcium-sensitive supramolecular mechanism"
Nature Microbiology
DOI: 10.1038/s41564-024-01696-9
Open access: https://www.nature.com/articles/s41564-024-01696-9
Raw data: https://doi.org/10.5281/zenodo.7985263

W. F. Luo, S. Kim, N. Lempesis, L. Merten, E. Kneschaurek, M. Dankl, V. Carnevali, L. Agosta, V. Slama, Z. Vanorman, M. Siczek, W. Bury, B. Gallant, D. J. Kubicki, M. Zalibera, L. Piveteau, M. Deconinck, L. A. Guerrero-León, A. T. Frei, P. A. Gaina, E. Ca, "From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics"
Advanced Science
DOI: 10.1002/advs.202405622
Open access: https://onlinelibrary.wiley.com/doi/epdf/10.1002/advs.202405622
Raw data: https://zenodo.org/records/12668415

Perego, J., Daolio, A., Bezuidenhout, C.X., Piva, S., Prando, G., et al., "Solid State Machinery of Multiple Dynamic Elements in a Metal–Organic Framework"
Angewandte Chemie International Edition
DOI: 10.1002/anie.202317094
Open access: https://hal.science/hal-04754231
Raw data: https://zenodo.org/records/10075602

Badoni, S.; Berruyer, P.; Emsley, L., "Optimal Sensitivity for 1H Detected Relayed DNP of Organic Solids at Fast MAS"
J. Magn. Reson
DOI: 10.1016/j.jmr.2 024.107645
Open access: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.4c02452?ref=article
Raw data: https://pubs.acs.org/doi/10.1021/acs.jpca.4c02452?goto=supporting-info

S. Badoni, P. Berruyer, L. Niccoli, A. Lesage and L. Emsley, "Maximizing Relayed H Hyperpolarization Transfer by Slow-Fast MAS NMR Spectroscopy"
J. Phys. Chem. A Vol.128, 7005-7012
DOI: 10.1021/acs.jpca.4c02452
Open access: https://pubs.acs.org/doi/epdf/10.1021/acs.jpca.4c02452?ref=article
Raw data: https://pubs.acs.org/doi/10.1021/acs.jpca.4c02452?goto=supporting-info

Venkatesh, A.; Casano, G.; Wei, R.; Rao, Y.; Lingua, H.; Karoui, H.; Yulikov, M.; Ouari, O.; Emsley, L, "Rational Design of Dinitroxide Polarizing Agents for Dynamic Nuclear Polarization to Enhance Overall NMR Sensitivity"
Angew. Chem. Int. Ed. Engl
DOI: doi.org/10.1002 /anie.20231733 7
Open access: https://onlinelibrary.wiley. com/doi/10.1002/anie.202 317337
Raw data: https://zenodo.org/doi /10.5281/zenodo.1047 2538

Bastos, R., Marín-Montesinos, I., Ferreira, S.S., Mentink-Vigier, F., Sardo, M., Mafra, L., Coimbra, M.A., Coelho, E., "Covalent connectivity of glycogen in brewer’s spent yeast cell walls revealed by enzymatic approaches and dynamic nuclear polarization NMR"
Carbohydrate Polymers
DOI: 10.1016/j.carbpol.2023.121475
Open access: https://www.sciencedirect.com/science/article/pii/S0144861723009402
Raw data: https://zenodo.org/records/14000959

Torodii, D., Holmes, J.B., Moutzouri, P., et al, "Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning"
Faraday Discuss
DOI: 10.1039/D4FD00076E
Open access: https://pubs.rsc.org/en/content/articlepdf/2024/fd/d4fd00076e
Raw data: https://doi.org/10.24435/materialscloud:qk-x9

Miao, Z; Scott, F. J, Van Tol, J; Bowers, C. R; Veige, A. S; F. Mentink-Vigier, "Soliton Based Dynamic Nuclear Polarization: An Overhauser Effect in Cyclic Polyacetylene at High Field and Room Temperature"
J. Phys. Chem. Lett Vol.15, 3369-3375, 12
DOI: 10.1021/acs.jpclett.3c03591
Open access: https://pubs.acs.org/doi/10.1021/acs.jpclett.3c03591
Raw data: https://zenodo.org/records/14645908

Michal Korenko, František Šimko, Mathieu Allix, Aydar Rakhmatullin, Michael J. Pitcher, "Determination of the Na3AlF6−Y2O3 Phase Diagram and Its Implications for Low-Temperature YAG/Nd:YAG Synthesis"
Cryst. Growth Des. Vol.24, 7494-7503
DOI: 10.1021/acs.cgd.4c00684
Open access: https://hal.science/hal-04693142v1
Korenko2024CrystGrow.pdf

Chen, C.; Serykh, A.; Kierzkowska, A.; Gajan, D.; Docherty, S.; Yakimov, A.; Abdala, P.; Copéret, C.; Florian, P.; Fedoroc, A.; Müller, C., Alexander I. Serykh, Agnieszka Kierzkowska, David Gajan, Scott R. Docherty, "Reversible transformation of sub-nanometer Ga-based clusters to isolated Ga sites creates active centers for propane dehydrogenation"
Catal. Sci. Technol Vol.14, 379-390
DOI: 10.1039/D3CY01446K
Open access: https://pubs.rsc.org/en/content/articlelanding/2024/cy/d3cy01446k
Raw data: https://zenodo.org/records/13957039
Chen2024 CSA 14 379-390.pdf

Koppe. J; Sanders. K; Robinson. T; Lejeune. A; Proriol. A; Wegner. S; Purea. A; Engelke. F; Clément. R; Grey. C; Pell. A; Pintacuda. G, "Resolving Structures of Paramagnetic Systems in Chemistry and Materials Science by Solid-State NMR: the Revolving Power of Ultra-Fast MAS"
Angewandte Chemie International Edition Vol.64, , 1
DOI: 10.1002/anie.202408704
Open access: https://doi.org/10.1002/anie.202408704
Raw data: https://zenodo.org/records/11120901

Steinberg, Y., Sebti, E., Moroz, I.B., et al., "Composition and Structure of the solid electrolyte interphase on Na-Ion Anodes Revealed by Exo- and Endogenous Dynamic Nuclear Polarization─NMR Spectroscopy"
J. Am. Chem. Soc
DOI: 10.1021/jacs.4c06823
Open access: https://pubs.acs.org/doi/10.1021/jacs.4c06823
Raw data: https://doi.org/10.34933/46bd9e52-9e84-4c02-bb5e-e332a6296a7d

Z. Wan, M. Shi, Y. Q. Gong, M. Lucci, J. J. Li, J. H. Zhou, X. L. Yang, M. Lelli, X. He and J. F. Mao, "Multitasking Pharmacophores Support Cabotegravir-Based Long-Acting HIV Pre-Exposure Prophylaxis (PrEP)"
Molecules
DOI: 10.3390/molecules29020376
Open access: https://www.mdpi.com/1420-3049/29/2/376
Raw data: Pending

Holmes, J.B., Torodii, D., Balodis, M., Cordova, M., Hofstetter, A., Paruzzo, F., Lill, S.O.N., Eriksson, E., Berruyer, P., Almeida, B.S. de, Quayle, M., Norberg, S., Ankarberg, A.S., Schantz, S., Emsley, L, "Atomic-level structure of the amorphous drug atuliflapon via NMR crystallography"
Chem. Sci
DOI: 10.1039/D4FD00078A
Open access: https://pubs.rsc.org/en/content/articlelanding/2024/fd/d4fd00078a
Raw data: https://doi.org/10.24435/materialscloud:9r-b9

A. Gabbani, E. Della Latta, A. Mohan, A. Scarperi, X. Y. Li, M. Ruggeri, F. Martini, F. Biccari, M. Kociak, M. Geppi, S. Borsacchi and F. Pineider, "Direct Determination of Carrier Parameters in Indium Tin Oxide Nanocrystals"
Acs Nano
DOI: 10.1021/acsnano.4c02875
Open access: https://pubs.acs.org/doi/10.1021/acsnano.4c02875
Raw data: Pending

Fykouras, K.; Lahnsteiner, J.; Leupold, N.; Tinnemans, P.; Moos, R.; Panzer, F.; Wijs, G. A. de; Bokdam, M.; Grüninger, H.; Kentgens, A. P. M, "Disorder to Order: How Halide Mixing in MAPbI3−xBrx Perovskites Restricts MA Dynamics"
J. Mater. Chem. A
DOI: 10.1039/D2TA0 9069D
Open access: https://pubs.rsc.org/en/content/articlepdf/2023/ta/d2ta09069d
Raw data: https://doi.org/10.34973/f550-9765

?imko, F.; Rakhmatullin, A.; King, G.; Allix, M.; Bessada, C.; Netriov, Z.; Krishnan, D.; Korenko, M, "Cesium Oxo-Fluoro-Aluminates in the CsF-Al2O3 System: Synthesis and Structural Characterization"
Inorg. Chem
DOI: 10.1021/acs.ino rgchem.3c0238 6

R. Shukla, A. J. Peoples, K. C. Ludwig, S. Maity, M. G. N. Derks, S. D. Benedetti, A. M. Krueger, B. J. A. Vermeulen, T. Harbig, F. Lavore, R. Kumar, R. Honorato, F. Grein, K. Nieselt, Y. P. Liu, A. Bonvin, M. Baldus, U. Kubitscheck, E. Breukink, C. Achor, "An antibiotic from an uncultured bacterium binds to an immutable target"
Cell
DOI: 186.10.1016/j.cell.2023.07.038
Open access: https://pubmed.ncbi.nlm.nih.gov/37611581
Raw data: https://zenodo.org/records/7075976

Venkatesh, A.; Casano, G.; Rao, Y.; De Biasi, F.; Perras, F. A.; Kubicki, D. J.; Siri, D.; Abel, S.; Karoui, H.; Yulikov, M.; Ouari, O.; Emsley, L, "Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP"
Angewandte Chemie International edition Vol.63, , 31
DOI: 10.1002/anie.202304844
Open access: https://onlinelibrary.wiley.com/doi/10.1002/anie.202304844
Raw data: https://zenodo.org/records/7955264

Menzildjian, G; Schlagnitweit, J; Casano, G; Ouari, O; Gajan, D; Lesage, A., Judith Schlagnitweit, Gilles Casano, Olivier Ouari, David Gajan, "Polarizing agents for efficient high field DNP solidstate NMR spectroscopy under magic-angle spinning: from design principles to formulation strategies"
Chem". Sci Vol.14, 6120-6148
DOI: 10.1039/D3SC01079A
Open access: https://pubs.rsc.org/en/content/articlepdf/2023/sc/d3sc01079a

Jabbour, R; Ashling, C; Robinson, T; Khan, A; Wisser, D; Berruyer, P; Ghosh, A; Ranscht, A; Keen, D, Christopher W.Ashling, Thomas C.Robinson, Arafat Hossain Khan, Dorothea Wisser, "Unravelling the Molecular Structure and Confining Environment of an Organometallic Catalyst Heterogenized within Amorphous Porous Polymers"
gew. Chem. Int. Ed Vol.62, 1-9, 62
DOI: 10.1002/anie.202310878
Open access: https://onlinelibrary.wiley.com/doi/epdf/10.1002/anie.202310878
Raw data: https://doi.org/10.5281/zenodo.13981693

Poulhazan, A; Baer, A; Daliaho, G; Arnold, A; Browne, D; Hering, L; Archer-Hartmann, S; Pepi, L, Alexander Baer, Gagan Daliaho, Frederic Mentink-Vigier, Alexandre A. Arnold, "Peculiar Phosphonate Modifications of Velvet Worm Slime Revealed by Advanced Nuclear Magnetic Resonance and Mass Spectrometry"
J. Am. Chem. Soc Vol.145, 20749-20754, 38
DOI: 10.1021/jacs.3c06798
Open access: https://pubs.acs.org/doi/abs/10.1021/jacs.3c06798
Raw data: https://zenodo.org/records/13646295

I. Goldberga, N. D. Jensen, C. Combes, F. Mentink-Vigier, X. L. Wang, "17O solid state NMR as a valuable tool for deciphering reaction mechanisms in mechanochemistry: the case study on the 17O-enrichment of hydrated Ca-pyrophosphate biominerals"
Faraday Discuss
DOI: 10.1039/d2fd00127f
Open access: https://pubs.rsc.org/en/content/articlelanding/2022/fd/d2fd00127f
Raw data: https://doi.org/10.5281/zenodo.7778251

Halbritter, T.; Harrabi, R.; Paul, S.; Tol, J. van; Lee, D.; Hediger, S.; Sigurdsson, S. T.; Mentink-Vigier, F.; Paëpe, G. D, R. Harrabi, S. Paul, J. Van Tol, D. Lee, "PyrroTriPol: A Semi-Rigid Trityl-Nitroxide for High Field Dynamic Nuclear Polarization"
Chem. Sci Vol.4 , 3852-3864, 14
DOI: 10.1039/D2SC05880D
Open access: https://pubs.rsc.org/en/content/articlelanding/2023/sc/d2sc05880d
Raw data: https://www.rsc.org/suppdata/d2/sc/d2sc05880d/d2sc05880d1.pdf

Afrough, A., Christensen, N.V., Jensen, R.W.M., Juhl, D.W., Vosegaard, T, "Magic angle spinning effects on longitudinal NMR relaxation: 15N in L-histidine"
AIP Advances.
DOI: 10.1063/5.0177246
Open access: https://arxiv.org/pdf/2310.03029
Raw data: https://doi.org/10.5281/zenodo.8363603