How EXACTly can we measure our data?

Iyke’s latest publication has just come out online – “EXtended ACquisition Time (EXACT) NMR—A Case for ′Burst′ Non-Uniform Sampling” describes a novel approach to Non-uniform sampling in the direct dimension of NMR spectra which allows us to extend the acquisition times of certain NMR experiments which are currently limited in this sense. Applications to HSQC (>1 second acquisition, with 13C decoupling) and Pureshift EXSIDE (described recently by Iyke in his last paper!) show the potential benefits of this. Watch out for more in the near future……

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It’s getting hot in here!

Catharine and Jess’s paper on NOE measurements being used to elucidate tiny changes in conformer populations with temperature has been accepted for publication in Chem Comm. They quantified changes of ~98:2 to ~96:4 in conformer populations with increasing temperature for a couple of small molecules with accuracies greater than could be achieved with some fairly high-level calculations. It’s taken a while to get all the details right, but a beautiful paper is the final product. Well done folks!


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Iyke’s First Paper

Iyke has published his work on increasing sensitivity and resolution in EXSIDE measurements:

Pure-shift IMPRESS EXSIDE – Easy measurement of 1 H- 13C scalar coupling constants with increased sensitivity and resolution

Sensitivity is increased up to 1000% in some of his results – not bad for a little pulse programming and macro-writing…..

Quite rightly, Iyke is celebrating with a holiday back home to meet his new baby.


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Siying joins the group!

Siying Zhong, fresh out of her Chemical Synthesis Centre for Doctoral Training bootcamp has joined the group. She is co-supervised for her PhD by Professor Varinder Aggarwal, and splits her time between synthesis with his group and NMR/computation with ours.

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Comings and Goings

So it’s been a hectic couple of months, and this is a little late, but the group has stepped forward another year, and there have been a few changes recently:

Godi passed her PhD viva back in September and left us in October to return to Botswana – she will be truly missed, but her return to the NMR lab and family/friends in Botswana has certainly put a smile on her face!

Claire Dickson  has joined us for her PhD, sponsored by C4X Discovery, and is rapidly learning the ins-and-outs of nJCH measurements, a bit of synthesis and now Xray crystallography…. she’s in for a fun few years!

Tom Leman hasn’t quite got around to leaving yet – in fact he’s signed up for another year of NMR, undertaking an MSci(Res) looking at new ‘Karplus equations’ for 2-bond CH couplings… he’s already turned up a couple of interesting empirical facts, so we’re looking forward to seeing where this all goes.

Lydia, Alice, Toby and Ben have also joined the ranks to undertake their final year research projects being overseen by Jess, Tom, Claire and Iyke respectively…. somebody save them…….

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Jess and Steph surpassed themselves with some amazing NMR analysis on exquisite compounds prepared by Matt Burns (supervised by Prof. Varinder Aggarwal), and building on calculations by Dr Stephanie Essafi (Prof. Jeremy Harvey). The end result formed the basis of a paper published in Nature recently – Check it out!!

Absolutely outstanding folks, well done!

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Iyke Wins!

Ikenna Ndukwe has won the 2014 prize for best oral presentation at the Royal Society of Chemistry NMR Discussion Group postgraduate meeting held in Nottingham earlier this week! Iyke’s talk on “Sensitivity and Resolution Enhancement in EXSIDE and band-selective EXSIDE” was really well received by the attendees, and he has been invited to now present the work at the RSC NMRDG Christmas meeting in London in December. 

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Industrially-sponsored PhD Studentship available

The following post has now been filled. Thanks to all those who expressed interest.

We have a PhD studentship available, in collaboration with C4X Discovery investigating “Spectrum to Structure – Improving NMR methods to solve 3D molecular structure in solution”.

Background: Ligand-based drug design relies very heavily on understanding and mimicking the 3D structure and dynamics of molecules in solution. Even with modern NMR methods however, working out conformation (and stereochemistry if it is unknown) is often a challenge to both chemists and spectroscopists alike – and when you have a flexible molecule with multiple conformations, the challenge increases by an order of magnitude.

Project Outline: This project will develop new NMR-based methods to elucidate 3D molecular structure – primarily targeting new experimental approaches and treatments of H-C couplings and NOEs, allowing improvements to the advanced computational technologies developed by C4X Discovery to target drug-like molecules of interest. During the PhD, you will work with a mixture of NMR method development, data analysis, computational chemistry, and it will include a multi-month placement at C4X Discovery to apply your results in their drug discovery program.

Informal enquiries can be directed to

You can apply from here

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Welcome to new group members!

We have had five new members join the group in October. Jess Bame, our US-attache begins her PhD examining NOE-Distance relationships and their applications to molecular conformational and structure determination in solution. Steph BullNicky KilburnThomas Floyd and Thomas Leman all start their final year research projects examining NOE/J-based structure analysis, constant-time HMBC, and applications of 60MHz NMR to undergraduate education. We’re looking forward to a great year ahead!

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Catharine passes her viva!

Catharine screamed (not literally) through her PhD viva with Prof. Gareth Morris and Dr Matt Crump – with minor corrections to come before Doctor-hood becomes hers. Well done Catharine, now just a short post-doc, house-moving and a wedding to get through in the next couple of months……

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