Real-time pure shift HSQC

Pure Shift NMR Spectroscopy suppresses the effects of homonuclear coupling, allowing HSQC spectra to be produced that contain chemical shift only in both dimensions. Real-time pure shift acquisition provides a major improvement in resolution, and a modest sensitivity enhancement, compared to the conventional gHSQC experiment. The applicability of the method has been demonstrated for both small molecules1 and proteins2. The current version3,4 of the pulse sequence provides clean results by using extended phase cycling, chunk-to-chunk gradient pulse and phase variation, and correction for the minor data corruptions caused by digital signal processing and finite receiver bandwidth.

This pulse sequence code is part of the software package released in the Pure Shift NMR Workshop held on Manchester, 2017.

Varian / Agilent

Example data sets, setup macros and pulse sequence codes are provided here. Our experiments were acquired using a Varian/Agilent DDR system and VnmrJ 4.0 software. The pulse sequence code is not compatible with older consoles (Inova/Mercury) or VnmrJ versions before 4.0.

Pulse sequence code: .c file (copy to ~/vnmrsys/psglib/.)

Macro files: .zip file (extract and copy to ~/vnmrsys/maclib/.)

Example data set: .zip file (extract and copy .fid directories to any data directory)


Pulse sequence code and parameter set for Neo (TopSpin 4): .zip file

Pulse sequence code and parameter set for Avance-III (TopSpin 3): .zip file

1 Simultaneously enhancing spectral resolution and sensitivity in heteronuclear correlation NMR
Paudel, L.; Adams, R.W.; Kiraly, P.; Aguilar, J.A.; Foroozandeh, M.; Cliff, M.J.; Nilsson, M.; Sandor, P.; Waltho, J.P.; Morris, G.A.
Angew. Chem. Int. Ed. 2013, 52, 11616-11619

2 Real-time pure shift N-15 HSQC of proteins: a real improvement in resolution and sensitivity
Kiraly, P.; Adams, R.W.; Paudel, L.; Foroozandeh, M.; Aguilar, J.A.; Timari, I.; Cliff, M.J.; Nilsson, M.; Sandor, P.; Batta, G.; Waltho, J.P.; Kover, K.E.; Morris, G.A.
J. Biomol. NMR 2015, 62, 43-52

3 Practical aspects of real-time pure shift HSQC experiments
Kiraly, P.; Nilsson, M.; Morris, G.A.
Magn. Reson. Chem. 2018, 56, 993-1005.

4 Sharpening Up Your Spectra: Broadband Homonuclear Decoupling in HSQC by Real Time Pure Shift Acquisition
Kiraly, P.; Morris, G. A.; Quanxiu, L.; Nilsson, M.
Synlett, 2019 in press

Obsolete, previous versions:

HSQC with Real Time Acquisition Pure Shift
15N HSQC with Real Time Acquisition Pure Shift for Proteins