Manchester NMR Methodology Group

Research Fellow (Dame Kathleen Ollerenshaw)
laura.castanaracedo@manchester.ac.uk
Tel: 0161 30 68405
Location: Room G.022
Dover Street Building
Department of Chemistry
The University of Manchester
M13 9GB, Manchester

Research interest
- Design and development of new high-resolution NMR methods
- NMR structure elucidation
- NMR mixture analysis
- Pure shift NMR spectroscopy
- ¹⁹F and ³¹P NMR spectroscopy

Biography
I earned my Bachelor of Science in Chemistry at the Complutense University of Madrid (Spain) in 2011. I then moved to Barcelona to carry out my Master studies on Chemical Sciences and Technologies at the Autonomous University of Barcelona (Spain). In 2012 I started my Ph.D. studies in NMR Spectroscopy at the Autonomous University of Barcelona (Spain) under the supervision of Dr. Teodor Parella and Dr. Albert Virgili. My PhD research was focused on the design of modern pure shift NMR methodologies and improved HSQC- and HSQMBC-type experiments to measure homo- and heteronuclear scalar and residual dipolar coupling constants.
In 2015 I moved to Manchester to do my post-doctoral research at the University of Manchester, under the supervision of Prof Gareth Morris, Prof Mathias Nilsson and Dr Ralph Adams, with a focused on new pure shift NMR methods (EPSRC funded). In 2018 I was awarded a three year EPSRC grant to continue my post-doctoral studies as Research Associate, with a focus on the development of novel NMR tools for facilitating the analysis of complex mixtures.
In 2019, I have been appointed as Dame Kathleen Ollerenshaw Fellow at the University of Manchester. This Fellowship provides me with the perfect opportunity to achieve full academic independence, building an internationally leading research group in a vibrant and collaborative research environment.

If you want to see my complete CV you can have a look here.

Supervision of undergraduate and postgraduate students, and postdoctoral and visiting researchers
Current
- Coral Mycroft (PhD student)
- Runchao Li (PhD student)
- Emma Gates (PhD student)
- Calum Parsons (PhD student)
- Han Wang (PhD student)
- Shaokun Xin (PhD student)
- Elsa Caytan (Visiting researcher)
Past
- Alexander van der Ham (PDRA)
- James Montgomery (PDRA)
- Giovanna Valentino (Visiting PhD student)
- Kaizhen Liu (MSc student)
- Qiushi Zhang (MSc student)

Publications
25. P. Kiraly, G. D. Poggetto, L. Castañar, Mathias Nilsson, Andrea Deák, Gareth A. Morris. "Broadband measurement of true transverse relaxation rates in systems with coupled protons: application to the study of conformational exchange". Chem. Sci., 2021, 12, 11538–11547. DOI: 10.1039/D1SC03391C.

24. T. Barbosa, L. Castañar, P. Moutzouri, M. Nilsson, G. A. Morris, R. Rittner, C. Tormena. "Improving the sensitivity of FESTA methods for the analysis of fluorinated mixtures". Anal. Chem., 2020, 92, 2224-2228. DOI: 10.1021/acs.analchem.9b04924.

23. G. Dal Poggetto, L. Castañar, R. W. Adams, G. A. Morris, M. Nilsson. "Dissect and divide: putting NMR spectra of mixtures under the knife". J. Am. Chem. Soc. 2019,141, 5766-5771. DOI: 10.1021/jacs.8b13290.

22. G. Dal Poggetto, L. Castañar, M. Foroozandeh, P. Kiraly, R. W. Adams, G. A. Morris, M. Nilsson. "An unexploited dimension: new software for mixture analysis by 3D diffusion-ordered NMR spectroscopy". Anal. Chem., 2018, 90, 13695-13701. DOI: 10.1021/acs.analchem.8b04093.

21. L. Castañar. "Pure shift NMR: Past, present, and future" Mag. Reson. Chem., 2018, 56 874-875. DOI: 10.1002/mrc.4758.

20. L. Castañar, P. Moutzouri, T. Barbosa, C. Tormena, R. Rittner, A. Phillips, S. Coombes, M. Nilsson, G. A. Morris. "FESTA: an efficient NMR approach for the structural analysis of mixtures containing fluorinated species". Anal. Chem., 2018, 90, 5445-5450. DOI: 10.1021/acs.analchem.8b00753.
Pulse programs and experimental data available here.

19. L. Castañar, G. Dal Poggetto, A. Colbourne, G. A. Morris, M. Nilsson. "The GNAT: a new tool for processing NMR data". Mag. Reson. Chem., 2018, 56, 546-558. DOI: 10.1002/mrc.4717.
GNAT software and test data can be downloaded from here.

18. G. Dal Poggetto, L. Castañar, R. W. Adams, G. A. Morris, M. Nilsson. "Relaxation-encoded NMR experiments for mixture analysis: REST and beer". Chem. Commun. 2017, 53, 7461-7464. DOI: 10.1039/C7CC03150E
Pulse programs and experimental data available here.

17. L. Castañar. "Pure shift ¹H NMR: what is next?" Mag. Reson. Chem., 2017, 55, 47-53. DOI: 10.1002/mrc.4545.

16. M. Foroozandeh, L. Castañar, L. G. Martins, D. Sinnaeve, G. Dal Poggetto, C. F. Tormena, R. W. Adams, G. A. Morris, M. Nilsson. "Ultrahigh-Resolution Diffusion-Ordered Spectroscopy". Angew. Chem. Int. Ed. 2016, 55, 15579-15582. DOI: 10.1002/anie.201609676 Angew. Chem. 2016, 128, 15808-15811. DOI: 10.1002/ange.201609676
Pulse program and experimental data available here.

15. G. Dal Poggetto, L. Castañar, G. A. Morris, M. Nilsson. "A new tool for NMR analysis of complex systems: selective pure shift TOCSY". RSC Adv., 2016, 6, 100063-100066. DOI:10.1039/C6RA22807K
Pulse program and experimental data available here.

14. L. Castañar, M. Garcí­a, E. Hellemann, P. Nolis, R. R. Gil, T. Parella. "One-shot determination of residual dipolar couplings. Application to the structural discrimination of small molecules containing multiple stereocenters". J. Org. Chem., 2016, 81, 11126-11131. DOI: 10.1021/acs.joc.6b02103

13. L. Castañar, T. Parella. Broadband ¹H homodecoupled NMR Experiments: Recent developments, methods and applications. Mag. Reson. Chem., 2015, 53, 399-426. DOI: 10.1002/mrc.4238.

12 L. Castañar, R. Roldan, P. Clapés, A. Virgili, T. Parella. Disentangling complex mixtures of compounds with near-identical ¹H and ¹³C NMR spectra using pure shift NMR spectroscopy. Chem. Eur. J., 2015, 21, 7682-7685. DOI: 10.1002/chem.201500521.

11 L. Castañar, T. Parella. Recent advances in small molecule NMR: improved HSQC and HSQMBC experiments. Annu. Rep. NMR Spectrosc., 2015, 84, 163-232. DOI: 10.1016/bs.arnmr.2014.10.004

10. L. Castañar, E. Sistaré, A. Virgili, R. T. Williamson, T. Parella, Suppression of phase and amplitude J_HH modulations in HSQC experiments. Magn. Reson. Chem., 2014, 53, 115-119. DOI:10.1002/mrc.4149
Pulse programs and experimental data available here.

9. M. Pérez-Trujillo, L. Castañar, E. Monteagudo, L. T. Khun, P. Nolis, A. Virgili, R. T. Williamson, T. Parella, Simultaneous ¹H and ¹³C NMR enantiodifferentiation from highly-resolved pure shift HSQC spectra. Chem. Comm, 2014, 50, 10214-10217. DOI: 10.1039/C4CC04077E
Pulse programs available here.

8. L. Castañar, J. Sauri­, R. T. Williamson, A. Virgili, T. Parella, Pure in-phase heteronuclear correlation NMR experiments. Angew. Chem. Int. Ed., 2014, 53, 8379-8382. DOI: 10.1002/anie.201404136. Angew. Chem., 2014, 126, 8519-8522. DOI: 10.1002/ange.201404136
Pulse programs and experimental data available here.

7. L. Castañar, P. Nolis, A. Virgili, T. Parella, Measurement of T₁/T₂ relaxation times in overlapped regions from homodecoupled 1H singlet signals. J. Magn. Reson., 2014, 244, 30-35. DOI: 10.1016/j.jmr.2014.04.003
Pulse programs and experimental data available here.

6. L. Castañar, M. Pérez-Trujillo, P. Nolis, E. Monteagudo, A. Virgili, T. Parella, Enantiodifferentiation through frequency-selective pure shift ¹H Nuclear Magnetic Resonance Spectroscopy. ChemPhysChem, 2014, 15, 854-857. DOI: 10.1002/cphc.201301130

5. J. Sauri­, L. Castañar, P. Nolis, A. Virgili, T. Parella, Straightforward measurement of individual ¹J_CH and ²J_HH in diastereotopic CH₂ groups. J. Magn. Reson., 2014, 242, 33-40. DOI: 10.1016/j.jmr.2014.02.003
Pulse program and experimental data available here.

4. L. Castañar, J. Sauri­, P. Nolis, A. Virgili, T. Parella, Implementing homo- and heterodecoupling in region-selective HSQMBC experiments. J. Magn. Reson., 2014, 238, 63-69. DOI: 10.1016/j.jmr.2013.10.022
Pulse programs and experimental data available here.

3. L. Castañar, P. Nolis, A. Virgili, T. Parella, Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments. Chem. Eur. J., 2013, 19, 17283-17286. DOI: 10.1002/chem.201303235
Pulse programs and experimental data available here.

2. L. Castañar, P. Nolis, A. Virgili, T. Parella, Simultaneous multi-slice excitation in spatially encoded NMR experiments. Chem. Eur. J., 2013, 19, 15472-15475. DOI: 10.1002/chem.201303272
Pulse programs available here.

1. J. Sauri­, L. Castañar, P. Nolis, A. Virgili, T. Parella, P.E. HSQMBC: Simultaneous measurement of proton-proton and proton-carbon coupling constants. J. Magn. Reson., 2012, 224, 101-106. DOI: 10.1016/j.jmr.2012.09.007
Pulse programs available here.

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