Last 16st July 2015 I defended my PhD Thesis entitled: Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments.
The present doctoral thesis is framed within the Nuclear Magnetic Resonance (NMR) spectroscopy field, more specifically in the design of modern NMR methodologies. The research work carried out is focused on the design and application of new and modern NMR methodologies (i) to perform efficient broadband 1H homodecoupling in 1D/2D NMR experiments and (ii) to accurately determine homo- and heteronuclear coupling constants in isotropic and anisotropic conditions through improved HSQC and HSQMBC-type experiments. The thesis is presented as a compendium ten (10) publications that have been published in several peer-reviewed international scientific journals as original research papers. Continue reading PhD Thesis: Development and application of modern pure shift NMR techniques and improved HSQC and HSQMBC experiments
Title: Disentangling complex mixtures of compounds with near-identical 1H and 13C NMR spectra using pure shift NMR.
Authors: L. Castañar, R. Roldán, P. Clapés, A. Virgili and T. Parella.
Reference: Chem. Eur. J., 2015, 21, 7682-7685.
Abstract: The thorough analysis of highly complex NMR spectra using pure shift NMR experiments is described. The enhanced spectral resolution obtained from modern 2D HOBS experiments incorporating spectral aliasing in the 13C indirect dimension enables the distinction of similar compounds exhibiting near-identical 1H and 13C NMR spectra. It is shown that a complete set of extremely small Δδ(1H) and Δδ(13C) values, even below the natural line width (1 and 5 ppb, respectively), can be simultaneously determined and assigned.
Pulse Programs Code for Bruker:
Data set Example:
Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments
In the following links one can find Data Set Examples of each Publication presented in the Thesis Work, as well as the corresponding Pulse Program Code for Bruker. All 2D spectra have been previously phased and 2ii, 2ir, and 2ri files removed, otherwise data sets would be too big. Continue reading PhD Thesis by Laura Castañar: Pulse Programs and Data Set Examples
Laura Castañar was honoured at the 56th Experimental Nuclear Magnetic Resonance Conference (ENC) with the Ritchey Travel Award for her Ph.D. Thesis research on “Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments”. The award ceremony took place at the After-Dinner Program in Asilomar Conference Center in Pacific Grove, California, USA, the 23th April, 2015.
Continue reading Laura Castañar receives award at ENC 2015
“Broadband 1H homodecoupled NMR experiments: recent developments, methods and applications” by Laura Castañar and Teodor Parella. Magnetic Resonance in Chemistry, 2015. DOI: 10.1002/mrc.4238
In recent years, a great interest in the development of new broadband 1H homonuclear decoupled techniques providing simplified JHH multiplet patterns has emerged again in the field of small molecule NMR. The resulting highly resolved 1H NMR spectra display resonances as collapsed singlets, therefore minimizing signal overlap and expediting spectral analysis. This review aims at presenting the most recent advances in pure shift NMR spectroscopy, with a particular emphasis to the Zangger–Sterk experiment. Continue reading Review – Pure shift NMR experiments: recent developments, methods and applications
During these days takes place the 56th Experimental Nuclear Magnetic Resonance Conference (ENC) in Asilomar Conference Grounds (Pacific Grove, California, USA) where Laura Castañar presents an Oral Communication entitled “HOBS: Broadband Homonuclear Decoupled Band-Selective NMR Experiments with Full Sensitivity” Continue reading SeRMN presentation at the 56th ENC 2015 Conference
Some of our last research work will be presented next week at the VI Ibero-American NMR – VII GERMN Bienal – IV Iberian NMR joint meeting that will take place in Alcalá de Henares, Madrid (Spain) from 22nd to 25th September. Find below a summary of our contributions.
Laura Castañar presents an oral communication and a poster entitled “Enantiodifferentiation throgh frequency-selective pure shift 1H NMR”. NMR-aided discrimination of enantiomers using chiral solvating agents (CSAs) is a well established method to carry out enantiodifferentiation studies. Continue reading SeRMN presentations at the 2014 Ibero-American NMR & GERMN Bienal & Iberian NMR meeting
In a few days several SeRMN members will present our research work at the annual meeting of the European magnetic resonance community EUROMAR 2014 Conference that will take place in Zurich (Switzerland) from 29th June to 3th July. Find below a summary of our contributions. Continue reading Presentations at the EUROMAR 2014 Conference
“Measurement of T1/T2 relaxation times in overlapped regions from homodecoupled 1H singlet signals” by Laura Castañar, Pau Nolis, Albert Virgili and Teodor Parella. Journal of Magnetic Resonance 244 (2014) 30-35. DOI: 10.1016/j.jmr.2014.04.003
The implementation of the HOmodecoupled Band-Selective (HOBS) technique in the conventional Inversion-Recovery and CPMG-based PROJECT experiments is described. The achievement of fully homodecoupled signals allows the distinction of overlapped 1H resonances with small chemical shift differences. It is shown that the corresponding T1 and T2 relaxation times can be individually measured from the resulting singlet lines using conventional exponential curve-fitting methods. Continue reading HOBS experiments to measure T1/T2 relaxation times in overlapped regions
- Date: Friday 28th March, 2014
- Hour: 12 am
- Location: SeRMN, Facultats de Ciències i Biociències, C2/-135
- Speaker: Laura Castañar, SeRMN PhD Student & Teaching Assistant, Dept. of Chemistry.
Several NMR applications using HOmodecouped Band-Selective NMR experiments  are proposed. The easy implementation of this HOBS scheme as a general building block into a great variety of multidimensional NMR experiments leads to pure-shift spectra with enhanced resolution and with the maximum attainable sensitivity. In this talk is presented the application of HOBS for measuring direct  and long-range  heteronuclear coupling constants. Also the use of HOBS experiments to enantiodiscrimination studies are presented .
 “Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments” by L. Castañar, P. Nolis, A. Virgili and T. Parella. Chem. Eur. J. 2013, 19, 17283-17286. DOI: 10.1002/chem.201303235
Continue reading HOBS Applications