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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
“Recent Advances in Small Molecule NMR: Improved HSQC and HSQMBC Experiments” by Laura Castañar and Teodor Parella. Annual Reports on NMR Spectroscopy, 2015, 84:163–232. DOI: 10.1016/bs.arnmr.2014.10.004
A general description of the latest developments in heteronuclear single-quantum correlation and heteronuclear single-quantum multiple bond correlation experiments designed for small molecules at the natural isotopic abundance is reported. Continue reading Review: Recent Advances in Small Molecule NMR: Improved HSQC and HSQMBC Experiments
A preliminary version of an applet that performs the authomatic measurement of 1J(CH) couplings from homodecoupled iINEPT-Jres HSQC experiment will be presented. Continue reading Automation in 1JCH measurements from Pure Shift NMR experiments
“Pure In
-Phase Heteronuclear Correlation NMR Experiments ” by Laura Castañar, Josep Sauri, Robert Thomas Williamson, Albert Virgili and Teodor Parella. Angew. Chem. Int. Ed. 2014, 53, 8379-8382. DOI: 10.1002/anie.201404136
A general NMR approach to provide pure in-phase (PIP) multiplets in heteronuclear correlation experiments is described. The implementation of a z-filter efficiently suppresses any unwanted anti-phase contributions that usually distort the multiplet pattern of cross-peaks and can make their analysis difficult. Continue reading Pure In-Phase Heteronuclear Correlation NMR Experiments
Last 21st May 2014 I defended my PhD Thesis entitled: Modern NMR Methodologies for the Measurement of Homo- and Heteronuclear Coupling Constants in Small Molecules
The dissertation is focused on the development of modern NMR methodologies for the measurement of homo- and heteronuclear coupling constants in small molecules, and is presented as a compendium of eight (8) publications that have been published in several peer-reviewed journals as original research papers. Continue reading PhD Thesis: Modern NMR Methodologies for the Measurement of Homo- and Heteronuclear Coupling Constants in Small Molecules
Several NMR applications using HOmodecouped Band-Selective NMR experiments [1] 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 [1] and long-range [2] heteronuclear coupling constants. Also the use of HOBS experiments to enantiodiscrimination studies are presented [3].
Reference:
[1] “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
A NMR pulse scheme that provides full sensitivity in homodecouped band-selective NMR experiments is proposed. Continue reading Pure Shift NMR & HOBS Experiments
“Implementing homo- and heterodecoupling in region-selective HSQMBC experiments” by Laura Castañar, Josep Sauri, Pau Nolis, Albert Virgili and Teodor Parella. Journal of Magnetic Resonance 238 (2014) 63-69.A NMR method to enhance the sensitivity and resolution in band-selective long-range heteronuclear correlation spectra is proposed. The excellent in-phase nature of the selHSQMBC experiment allows that homonuclear and/or heteronuclear decoupling can be achieved in the detected dimension of a 2D multiple-bond correlation map, obtaining simplified cross-peaks without their characteristic fine J multiplet structure. The experimental result is a resolution improvement while the highest sensitivity is also achieved. Specifically, it is shown that the 1H-homodecoupled band-selective (HOBS) HSQMBC experiment represents a new way to measure heteronuclear coupling constants from the simplified in-phase doublets generated along the detected dimension.
Pulse Programs Code for Bruker:
Data set Example:
References:
“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: https://dx.doi.org/10.1002/chem.201303235
“Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments” by Laura Castañar, Pau Nolis, Albert Virgili and Teodor Parella. Chem. Eur. J. 2013, 19, 17283-17286.
A NMR pulse scheme that provides full sensitivity in homodecouped band-selective NMR experiments is proposed. Continue reading Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments
“On the interference of J(HH) modulation in HSQMBC-IPAP and HMBC-IPAP experiments”, by Josep Saurí and Teodor Parella; Magn. Reson. Chem. 2013. DOI: 10.1002/mrc.3977
The effects of phase signal modulation due to homonuclear proton–proton coupling constants in HSQMBC-IPAP and HMBC-IPAP experiments are experimentally evaluated. An assessment of the reliability ofnJCH measurement from distorted cross-peaks obtained in IPAP versions of HMBC and HSQMBC experiments is presented. Continue reading On the interference of JHH modulation in HSQMBC-IPAP and HMBC-IPAP experiments