Tag Archives: HSQMBC

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

2014-05-29Methods & Applications, News from the SeRMN, Our ResearchE.COSY, HSQMBC, IPAP, J-resolved, PhD Thesis, proton-carbon coupling constants, spin-state selectionJosep

Last 21^st 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 →

Implementing homo- and heterodecoupling in region-selective HSQMBC experiments

2013-12-04Methods & Applications, Our Publications, Our Researchband-selective, HOBS, homonuclear decoupling, HSQMBC, IPAP, proton-carbon coupling constants, pure-shift NMR, resolution enhancement, sensitivity enhancementLaura

“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.

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.

Pulse Programs Code for Bruker:

Data set Example:

Cyclosporine

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

Simultaneous multi-slice excitation in spatially encoded NMR experiments

2013-08-29Our Research, SeminarsHSQMBC, multi-slice selection, multiple frequency pulses, pure-shift NMR, spatial encodingLaura

SeRMN seminar

Date: Thursday 5th September, 2013
Hour: 10 am
Location: SeRMN, Facultats de Ciències i Biociències, C2/-135
Speaker: Laura Castañar, SeRMN PhD Student & Teaching Assistant, Dept. of Chemistry.

Continue reading Simultaneous multi-slice excitation in spatially encoded NMR experiments →

On the interference of J_HH modulation in HSQMBC-IPAP and HMBC-IPAP experiments

2013-07-15Methods & Applications, Our Publications, Our ResearchHMBC, HSQMBC, IPAP, proton-carbon coupling constantsJosep

“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 ofⁿJ_CH 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 →

CLIP-HSQMBC: Very easy, direct and accurate measurement of ⁿJ_CH in organic molecules and natural products

2013-05-29Methods & Applications, Our Publications, Our ResearchHSQMBC, proton-carbon coupling constantsJosep

CLIP-HSQMBC: Easy measurement of small proton-carbon coupling constants in organic molecules, by Josep Saurí, Teodor Parella and Juan F. Espinosa; Org. Biomol. Chem., 2013, 11, 4473-4478. DOI:10.1039/C3OB40675J

A user-friendly 2D NMR approach denoted as CLIP-HSQMBC is proposed for the very easy, direct and accurate measurement of long-range proton-carbon coupling constants in organic molecules and natural products. The J value can be extracted directly from the analysis of resolved in-phase 1H multiplets that show an additional splitting arising from the proton-carbon coupling. Continue reading CLIP-HSQMBC: Very easy, direct and accurate measurement of ⁿJ_CH in organic molecules and natural products →

J-selHSQMBC: Simultaneous measurement of J_HH and two different ⁿJ_CH using IPAP, J-resolved and E.COSY principles

2013-05-10Methods & Applications, Our Publications, Our ResearchE.COSY, HSQMBC, IPAP, J-resolved, proton-carbon coupling constants, proton-proton coupling constantsJosep

cover_MRC “Simultaneous measurement of J(HH) and two different ⁿJ(CH) coupling constants from a single multiply-edited 2D cross-peak”, by Josep Saurí and Teodor Parella; Magn. Reson. Chem. 2013, 51, 397-402. DOI: 10.1002/mrc.3960

Three different J-editing methods (IPAP, E.COSY and J-resolved) are implemented in a single NMR experiment to provide spin-state-edited 2D cross-peaks from which simultaneous measurement of different homonuclear and heteronuclear coupling constants can be performed. Continue reading J-selHSQMBC: Simultaneous measurement of J_HH and two different ⁿJ_CH using IPAP, J-resolved and E.COSY principles →

P.E.HSQMBC: Simultaneous measurement of proton–proton and proton–carbon coupling constants

2012-10-17Methods & Applications, Our Publications, Our ResearchE.COSY, HSQMBC, IPAP, proton-carbon coupling constants, proton-proton coupling constants, spin-state selectionLaura

“P.E.HSQMBC: Simultaneous measurement of proton–proton and proton–carbon coupling constants” by Josep Saurí, Pau Nolis, Laura Castañar, Albert Virgili and Teodor Parella. Journal of Magnetic Resonance 224 (2012) 101–106. DOI: 10.1016/j.jmr.2012.09.007

A long-range optimized P.E.HSQC experiment, named P.E.HSQMBC, is proposed for the simultaneous measurement of a complete set of homonuclear and heteronuclear coupling constants from a single 2D cross-peak. Continue reading P.E.HSQMBC: Simultaneous measurement of proton–proton and proton–carbon coupling constants →

HSQMBC-COSY: Measurement of the sign and the magnitude of long-range proton-carbon coupling constants

2012-10-11Methods & Applications, Our Publications, Our ResearchHSQMBC, IPAP, proton-carbon coupling constants, spin-state selectionJosep

“Efficient measurement of the sign and the magnitude of long-range proton-carbon coupling constants from a spin-state-selective HSQMBC-COSY experiment”, by Josep Saurí and Teodor Parella; Magn. Reson. Chem. 2012, 50, 717-721. DOI:10.1002/mrc.3867

A spin-state-selective HSQMBC-COSY experiment is proposed to measure the sign and the magnitude of long-range proton-carbon coupling constants (ⁿJ(CH); n>1) either for protonated and for non-protonated carbons in small molecules. Continue reading HSQMBC-COSY: Measurement of the sign and the magnitude of long-range proton-carbon coupling constants →

Presentations to the Ibero-American NMR & GERMN Bienal & Iberian NMR joint meeting

2012-09-21News from the SeRMN, NMR Events & Courses, Our Publications, Our Researchaligned-media, HSQMBC, IPAP, metabolomics, poly(methyl-methacrylate), proton-carbon coupling constants, RDCs, strained aligning gelsJosep

Next week several SeRMN members will present our research work at the IV Ibero-American NMR – VI GERMN Bienal – III Iberian NMR joint meeting that will take place in Aveiro (Portugal) from 25^th to 28^th September. Find below a summary of our contributions.

Continue reading Presentations to the Ibero-American NMR & GERMN Bienal & Iberian NMR joint meeting →

Accurate measurement of small heteronuclear coupling constants from pure-phase α/β HSQMBC cross-peaks

2012-08-01Methods & Applications, Our Publications, Our ResearchHSQMBC, IPAP, proton-carbon coupling constantsSergi

“Accurate measurement of small heteronuclear coupling constants from pure-phase α/β HSQMBC”, by Sergi Gil, Juan Félix Espinosa and Teodor Parella; Journal of Magnetic Resonance 213, 1, 145-150 (2011). DOI:10.1016/j.jmr.2011.09.036

A simple proton-selective α/β-HSQMBC experiment is proposed for the accurate measurement of long-range proton–carbon coupling constants (ⁿJ_CH) in small molecules without need for an individualized and time-consuming post-processing fitting procedure. Continue reading Accurate measurement of small heteronuclear coupling constants from pure-phase α/β HSQMBC cross-peaks →

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