|Head of Solution State NMR Service in the Department of Chemistry||CG047A||+44 (0) 191 33 42095|
Dr Aguilar has made contributions to the field of Nuclear Magnetic Resonance (NMR) that are now used worldwide. He continues to develop and apply these methods (below).
• Modern pure shift methods:
Dr Aguilar played a key role in pioneering the field of pure shift NMR, which is regarded as one of the most significant innovations in NMR over the past decade. The pulse sequences co-developed by Dr Aguilar, and its descendants, are now used worldwide. Durham holds the distinction of being the first NMR service to offer these techniques.
• Novel CPMG methods:
The Carr-Purcell-Meiboom-Gill (CPMG) pulse sequence is a fundamental tool in NMR spectroscopy, which is widely used for the suppression of protein signals for metabolomic and drug discovery applications. In 2012, Dr Aguilar and Prof Morris made a breakthrough that led to the first major improvement in more than fifty years, particularly in relation to the power requirements of the pulse sequence. The new pulse sequence, known as PROJECT, is now widely adopted.
• Innovative Diffusion Ordered Spectroscopy (DOSY) methods:
For decades, the interference caused by exchanging processes within DOSY remained an unresolved issue. While partial solutions existed, Dr Aguilar demonstrated how the interference could be eliminated in most instances. Other significant contributions include (i) the explanation of why J-modulation leads to counterintuitive results in DOSY spectra; (ii) the first examples of pure shift DOSY; and (iii) early examples of matrix-assisted DOSY. Durham University now offers, through Dr Aguilar, diffusiometry consultancy services.
• Efficient and robust solvent signal suppression methods:
Solvent signal suppression methods are crucial in various disciplines like catalysis, biology, chemometrics, and drug discovery. Although several choices exist, few are user-friendly for non-experts while maintaining efficiency and tolerance to common experimental factors. Dr Aguilar's Robust5 and Wasted pulse sequences belong to this category of simple yet highly effective methods.
• New hyperpolarisation methods:
Dr Aguilar was the first to prove Duckett’s effect, now known as SABER (Signal Amplification By Reversible Exchange), while working for Prof Simon Duckett, and with the help of several colleagues. This has had a profound effect on the field of NMR hyperpolarization. Additionally, he developed the OPSY family of pulse sequences (Only Parahydrogen SpectroscopY), enabling efficient selection of para-hydrogen hyperpolarized signals for the first time. These contributions have been further adopted and expanded upon by subsequent researchers in the field.
Dr Aguilar obtained BSc degrees in both Molecular Biology and Pharmacy at the Universidad de Valencia (Spain) followed by a PhD in biomimetic catalysis with Prof E. García-España. He then moved as a postdoctoral fellow to the University of York with Prof. Simon Duckett working in the area of NMR hyperpolarisation. Dr Aguilar then joined the research group of Profs. Gareth Morris (NMR pioneer) and Mathias Nilsson at the University of Manchester where he delved into theoretical NMR while also developing NMR techniques that are now globally used. In 2012, Dr Aguilar joined the NMR Service in the Department of Chemistry in Durham (UK). Currently, he holds the position of Head of the Solution State NMR Service.
Minimising Research Bottlenecks by Decluttering NMR Spectra
Juan A. Aguilar, Julia Cassani, Martina Delbianco, Ralph W. Adams, Mathias Nilsson, and Gareth A. Morris
>> Chemistry – A European Journal. 2015. 21. 6623 - 6630.
Simultaneously enhancing spectral resolution and sensitivity in heteronuclear correlation NMR spectroscopy
Liladhar Paudel, Ralph W. Adams, Peter Kiraly, Juan A. Aguilar, Mohammadali Foroozandeh, Matthew J. Cliff, Mathias Nilsson, Peter Sandor, Jonathan P. Waltho, and Gareth A. Morris
>> Angew. Chem. Int. Ed. 2013, 52, 11616 - 11619
Simple Proton Spectra from Complex Spin Systems: Pure Shift NMR Spectroscopy Using BIRD
Juan A. Aguilar, Mathias Nilsson and G. A. Morris
>> Angew. Chem. Int. Ed. 2011. 50. 9716-9717
Pure Shift 1H NMR: A Resolution of the Resolution Problem?
Juan A. Aguilar, S. Faulkner, Mathias Nilsson and G. A. Morris
>> Angew. Chem. Int. Ed. 2010. 49. 3901-3903.
True Chemical Shift Correlation Maps: A TOCSY Experiment with Pure Shifts in Both Dimensions
Gareth A. Morris, Juan A. Aguilar, Robert Evans, Stephan Haiber and Mathias Nilsson
>> J. Am. Chem. Soc. 2010, 132, 12770
"Perfecting" WATERGATE: clean proton NMR spectra from aqueous solutions
Ralph W. Adams, Chloe M. Holroyd, Juan A. Aguilar, Mathias Nilsson and G. A. Morris
>> Chemical Communications. 2013. 49. 358-360.
Spin echo NMR spectra without J modulation
Juan A. Aguilar, Mathias Nilsson, Geoffrey Bodenhausen and G. A. Morris
>> Chemical Communications. 2012. 48. 811-813.
Reversible Interactions with para-Hydrogen Enhance NMR Sensitivity by Polarization Transfer
R. W. Adams, J. A. Aguilar, K. D. Atkinson, M. J. Cowley, P. I. P. Elliott, S. B. Duckett, G. G. R. Green, I. G. Khazal, J. López-Serrano, and D. C. Williamson
>> Science. 2009. 323. 1708-1711
- NMR development
- M'hamedi, A., Batsanov, A. S., Fox, M. A., Aguilar, J. A., & Bryce, M. R. (2023). Structural Diversity in Cyclometalated Diiridium(III) Complexes with Bridging syn and anti μ2‐Oxamidato and μ2‐Dithioxamidato Ligands. European Journal of Inorganic Chemistry, https://doi.org/10.1002/ejic.202300423
- Marsh, T. G., Santambrogio, A., Murray, B. J., Boulton, L. T., Aguilar, J. A., Yufit, D. S., …Brittain, W. D. (2023). HFO‐1234yf as a CF3 Building Block: Synthesis of Trifluoromethyl Quinoline and Chromene Derivatives from Trifluoromethyl‐ynones. European Journal of Organic Chemistry, 26(11), Article e202300058. https://doi.org/10.1002/ejoc.202300058
- Davidson, R., Hsu, Y., Fox, M. A., Aguilar, J. A., Yufit, D., & Beeby, A. (2023). Tuning Emission Lifetimes of Ir(C^N)2(acac) Complexes with Oligo(phenyleneethynylene) Groups. Inorganic Chemistry, 62(6), 2793-2805. https://doi.org/10.1021/acs.inorgchem.2c03934
- Aguilar, J. A., Belda, R., Gaunt, B. R., Kenwright, A. M., & Kuprov, I. (2018). Separating the coherence transfer from chemical shift evolution in high-resolution pure shift COSY NMR. Magnetic Resonance in Chemistry, 56(10), 969-975. https://doi.org/10.1002/mrc.4727
- Aguilar, J. A., & Kenwright, A. M. (2018). Compressed NMR: Combining compressive sampling and pure shift NMR techniques. Magnetic Resonance in Chemistry, 56(10), 983-992. https://doi.org/10.1002/mrc.4705
- Gimenez, D., Aguilar, J., Bromley, E., & Cobb, S. (2018). Stabilising Peptoid Helices Using Non‐Chiral Fluoroalkyl Monomers. Angewandte Chemie International Edition, 57(33), 10549-10553. https://doi.org/10.1002/anie.201804488
- Mulla, R., Beecroft, M., Pal, R., Aguilar, J., Pitarch-Jarque, J., García‐España, E., …Williams, J. (2018). On the antibacterial activity of azacarboxylate ligands: lowered metal ion affinities for bis-amide derivatives of EDTA do not mean reduced activity. Chemistry - A European Journal, 24(28), 7137-7148. https://doi.org/10.1002/chem.201800026
- Sturala, J., Etherington, M. K., Bismillah, A. N., Higginbotham, H. F., Trewby, W. J., Aguilar, J. A., …McGonigal, P. R. (2017). Excited-State Aromatic Interactions in the Aggregation-Induced Emission of Molecular Rotors. Journal of the American Chemical Society, 139(49), 17882-17889. https://doi.org/10.1021/jacs.7b08570
- Aguilar, J. A., Belda, R., García-España, E., Morris, G. A., & Steed, J. W. (2017). GMP polyamine hybrid hydrogels: enhanced gel strength probed by z-spectroscopy. Chemistry - A European Journal, 23(32), 7755-7760. https://doi.org/10.1002/chem.201700642
- Aguilar, J., Kiraly, P., Adams, R., Bonneau, M., Grayson, E., Nilsson, M., …Morris, G. (2015). Ultra-high dispersion NMR reveals new levels of detail. RSC Advances, 5(65), 52902-52906. https://doi.org/10.1039/c5ra10192a
- Skotnicki, M., Aguilar, J. A., Pyda, M., & Hodgkinson, P. (2015). Bisoprolol and Bisoprolol-Valsartan Compatibility Studied by Differential Scanning Calorimetry, Nuclear Magnetic Resonance and X-Ray Powder Diffractometry. Pharmaceutical Research, 32(2), 414-429. https://doi.org/10.1007/s11095-014-1471-7
- Aguilar, J. A., Morris, G. A., & Kenwright Alan, M. (2014). "Pure shift" 1H NMR, a robust method for revealing heteronuclear couplings in complex spectra. RSC Advances, 4(16), 8278-8282. https://doi.org/10.1039/c3ra46745g