Tag Archives: proton-carbon coupling constants

PhD Thesis by Laura Castañar: Pulse Programs and Data Set Examples

Development and application of modern pure shift NMR techniques and improved HSQC/HSQMBC experiments

Presentación1

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

Review: Recent Advances in Small Molecule NMR: Improved HSQC and HSQMBC Experiments

annrep“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

Automation in 1JCH measurements from Pure Shift NMR experiments

SeRMN seminar

  • Date: Thursday 27th November, 2014
  • Hour: 12 am
  • Location:  SeRMN,  Facultats de Ciències i Biociències, C2/-135
  • Speaker:  Dr. Pau Nolis, SeRMN

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

“Pure Incover-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

PhD Thesis: Modern NMR Methodologies for the Measurement of Homo- and Heteronuclear Coupling Constants in Small Molecules

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

 

PhD thesis JSauri - Graphical Abstract - Publications

 

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

HOBS Applications

SeRMN seminar

  • 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.

HOBS Applications (27-03-2014)

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. ParellaChem. Eur. J. 2013, 19, 17283-17286. DOI: 10.1002/chem.201303235

[2]Implementing homo- and heterodecoupling in region-selective HSQMBC experiments” by Laura CastañarJosep Sauri, Pau Nolis,Albert Virgili and Teodor ParellaJournal of Magnetic Resonance,2014, 238, 63-69.  DOI:10.1016/j.jmr.2013.10.022
 
[3] “Enantiodifferentiation through Frequency-Selective Pure-Shift 1H Nuclear Magnetic Resonance Spectroscopy” by Laura CastañarMíriam Pérez-Trujillo, Pau Nolis, Eva MonteagudoAlbert Virgili and Teodor ParellaChemPhysChem, 2014. DOI: 10.1002/cphc.201301130

Continue reading HOBS Applications

Pure Shift NMR & HOBS Experiments

SeRMN seminar

  • Date:  Monday 16th December, 2013
  • Hour: 10 am
  • Location:  SeRMN,  Facultats de Ciències i Biociències, C2/-135
  • Speaker:  Laura Castañar, SeRMN PhD Student & Teaching Assistant, Dept. of Chemistry.

Pure Shift NMR Spectroscopy (05-09-2013)

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

S10907807Implementing homo- and heterodecoupling in region-selective HSQMBC experiments” by Laura Castañar, Josep Sauri, Pau Nolis, Albert Virgili and Teodor ParellaJournal of Magnetic Resonance 238 (2014) 63-69.
DOI: 10.1016/j.jmr.2013.10.022
 

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.

abstract

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: http://dx.doi.org/10.1002/chem.201303235

Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments

cover“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.

DOI: 10.1002/chem.201303235

 

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

cover_MRC“On the interference of J(HH) modulation in HSQMBC-IPAP and HMBC-IPAP experiments”, by Josep Saurí and Teodor ParellaMagn. 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 J(HH) modulation in HSQMBC-IPAP and HMBC-IPAP experiments