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.

 

Publication 1:

Title: Simultaneous multi-slice excitation in spatially encoded NMR experiments.
Authors: L. Castañar, P. Nolis, A. Virgili and T. Parella.
Reference: Chem. Eur. J., 2013, 19, 15472-15475.
DOI: 10.1002/chem.201303272

 

Pulse programs code for Bruker:

• 1D z-profile imagen
• 1D z-profile imagen refocused
• 1D spatially encoded single pulse-field gradient eco

Data set example

Java script for multi-offset calculation and examples

 

 

Publication 2:

Title: Full sensitivity and enhanced resolution in homodecoupled band-selective NMR experiments.
Authors: L. Castañar, P. Nolis, A. Virgili and T. Parella.
Reference: Chem. Eur. J., 2013, 19, 17283-17286.
DOI: 10.1002/chem.201303235

 

Pulse Programs Code for Bruker:

• 1D HOmodecoupling Band-Selective (HOBS)
• 2D HOBS-TOCSY
• 2D non-refocused F2-coupled HOBS-HSQC
• 2D refocused F2-coupled HOBS-HSQC-CLIP
• 2D refocused homo- and heteronuclear decoupled HOBS-HSQC

Data set Example:

• Cyclosporine

 

Publication 3:

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

 

Pulse program code for Bruker:

• HOBS Inversion Recovery
  • 1D version
  • 2D version
• HOBS CPMG-PROJECT

Data set example:

• Cyclosporine

 

 

Publication 4:

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

Pulse program code for Bruker:

• 1D HOBS-selTOCSY

Data set example

 

 

Publication 5:

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

 

Pulse program code for Bruker:

• SAPS-HSQC
• SAPS-HSQCsi

 Data set example

 

 

Publication 6:

Title: Implementing homo- and heterodecoupling in region-selective HSQMBC experiments.
Authors: L. Castañar, J. Saurí, P. Nolis, A. Virgili and T. Parella
Reference: J. Magn. Reson., 2014, 238, 63-69.
DOI:10.1016/j.jmr.2013.10.022

 

Pulse Programs Code for Bruker:

• 2D HOmodecoupled Band-Selective-HSQMBC (HOBS-HSQMBC)
• 2D Broadband hEterodecoupled and HOmodecoupled Band-Selective-HSQMBC (BEHOBS-HSQMBC)

Data set Example:

• Cyclosporine

 

 

Publication 7:

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.
DOI: 10.1002/chem.201500521

 

Pulse Programs Code for Bruker:

• 2D HOBS-HSQC-TOCSY

Data set Example:

• Mixture

 

 

Publication 8:

Title: Pure in-phase heteronuclear correlation NMR experiments.
Authors: L. Castañar, J. Saurí, R. T. Williamson, A. Virgili and T. Parella.
Reference: Angew. Chem. Intl. Ed., 2014, 53, 8379-8382.
DOI: 10.1002/anie.201404136

 

 Pulse program code for Bruker:

• PIP HSQC (Topspin1.3)
• PIP-HSQMBC (Topspin1.3)
• PIP HSQC (Topspin3.1)
• PIP-HSQMBC (Topspin3.1)

Data set example:

• Strychnine

 

Publication 9:

Title: Suppression of phase and amplitude J_HH modulations in HSQC experiments.
Authors: L. Castañar, E. Sistaré, A. Virgili, R. T. Williamson and T. Parella.
Reference: Magn. Reson. Chem., 2015, 53, 115-119.
DOI: 10.1002/mrc.4149

Pulse Program Code for Bruker:

• Perfect HSQC (Topspin1.3)
• Perfect CLIP-HSQC (Topspin1.3)
• Perfect HSQC (Topspin3.1)
• Perfect CLIP-HSQC (Topspin3.1)

Data set Example:

• Strychnine

 

Publication 10:

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

 

 

 

APPENDIX

REFERENCE: Josep Sauri PhD thesis

• Doctoral thesis
• pp + data set

Publication 11:

Title: P.E.HSQMBC: Simultaneous measurement of proton-proton and proton-carbon coupling constants
Authors: J. Saurí, P. Nolis, L. Castañar, A. Virgili and T. Parella.
Reference: J. Magn. Reson., 2012, 224, 101-16.
DOI: 10.1016/j.jmr.2012.09.007

 

Pulse Program Code for Bruker:

• Fully-coupled P.E-HSQMBC 1J(CH)-scalable BIRD
• Fully-coupled P.E-HSQMBC
• P.E-HSQMBC IPAP

Data set Example:

• Strychnine

 

Publication 12:

Title: Straightforward measurement of individual ¹J_CH and ²J_HH in diastereotopic CH₂ groups
Authors: J. Saurí, L. Castañar, P. Nolis,  A. Virgili and T. Parella.
Reference: J. Magn. Reson., 2014, 242, 33-40.
DOI: 10.1016/j.jmr.2014.02.003

 

 Pulse Program Code for Bruker:

• F1-iINEPT-HSQC (Shift correlation and J-resolved)

Data set Example:

• Strychnine

 

Publication 13:

Title: Broadband ¹H homodecoupled NMR experiments: recent developments, methods and applications
Authors: L. Castañar and T. Parella.
Reference: Mag. Reson. Chem., 2015, 53, 399-426.
DOI: 10.1002/mrc.4238