Informing Spectroscopists for Over 40 Years


Are omics the death of Good Sampling Practice?

Antony N. Davies, Roy Goodacre

Tony Davies and Roy Goodacre raise some issues around the reliance just on vast quantities of data collection in omics experiments. As they put it, should we “just keep throwing the mass spectra, nuclear magnetic resonance data sets and our ion mobility fingerprints onto a big pile for the statisticians to fight over?”.

Tony Davies Column  |  Issue 31/3 (2019)

A week in the life of a PhD student

Katie Ember

An interesting insight into, well, a week in the life of the author as a fourth-year PhD student. Katie is working on investigating a way of detecting liver damage using spectroscopy, which is “about as interdisciplinary as you can get”! I’m sure all readers will find it interesting and it may be helpful for those you know who may be considering a PhD.

Article  |  Issue 31/2 (2019)

Spotlight on nuclear magnetic resonance: a timeless technique

Clemens Anklin

Clemens Anklin gives a short history of the commercial and technical development of NMR. From the first measurement of nuclear spin in 1937 by Rabi and his 1943 Nobel Prize to recent developments in small NMR spectrometers and instrument company changes.

Article  |  Issue 30/4 (2018)

What developments do you need to work more efficiently?

Antony N. Davies

Tony Davies continues his quest to find out what you all need to work more efficiently. You will remember that in the last issue, Tony introduced his survey to discover what developments were needed in spectroscopy by readers. Some of the initial responses are explored, and Tony finds that he has opened a “can of worms”.

Tony Davies Column  |  Issue 29/6 (2017)

Simplifying spectroscopic supplementary data collection

Antony N. Davies, David Martinsen, Henry S. Rzepa, Charles Romain, Agustin Barba, Felipe Seoane, Santiago Dominguez, Carlos Cobas

Tony Davies and a number of others consider collecting supplementary spectroscopic data. Like Eurospec, the plan is to use such supplementary data not only to enhance the published paper, but also to aid thorough peer-review by allowing reviewers access to the full data rather than, as Tony puts it, “low-resolution images of data”. I’m sure you will be interested in a look at the future through this column.

Tony Davies Column  |  Issue 29/4 (2017)

Day-to-day inorganic nuclear magnetic resonance spectroscopy

Antony N. Davies, Marcel Simons

Developments in hardware, higher field instruments, better multinuclear probes including cryoprobe options, spectrometer control systems and also desktop NMR data processing software have all combined to make the measurement of inorganic nuclei a potentially commonplace and very helpful, often complementary, technique to other spectroscopic analytical tools.

Tony Davies Column  |  Issue 29/2 (2017)

Updating IUPAC spectroscopy recommendations and data standards

Antony N. Davies, Robert J. Lancashire

In this article, it is discussed why International standards need to keep pace with the innovation in analytical equipment and practices.

Tony Davies Column  |  Issue 28/5 (2016)

Dates and fates of pyrogenic carbon: using spectroscopy to understand a “missing” global carbon sink

Philippa L. Ascough, Michael I. Bird, Will Meredith, Colin E. Snape

Research into climate change takes many directions, but storing carbon or understanding its release from stores is extremely important. Pyrogenic carbon comes from the incomplete burning of biomass, and can be natural, e.g. wild fires, or man-made, e.g. the production of charcoal. The authors describe the uses of a range of spectroscopy techniques to understand the molecular structure of pyrogenic carbon and its role in the global carbon cycle.

Article  |  Issue 28/2 (2016)

The emerging use of magnetic resonance imaging to study river bed dynamics

Heather Haynes, Susithra Lakshmanan, Anne-Marie Ockelford, Elisa Vignaga, William M. Holmes

Fine sediments, often due to run-off from the land, can clog the surface and sub-surface spaces in gravel beds used by spawning fish to lay their eggs and by aquatic insects. Without an adequate flow of oxygenated water, the eggs and insects die. Heather Haynes, Susithra Lakshmanan, Anne-Marie Ockelford, Elisa Vignaga and William Holmes tells us about this in “The emerging use of magnetic resonance imaging to study river bed dynamics”. They have studied the infiltration of various sediments into model gravel beds both outside and flowing through a MRI instrument! They conclude that MRI “provides an exciting opportunity to unravel a plethora of processes relevant to wider environmental science”.

Article  |  Issue 27/5 (2015)

Another one bites the dust

Antony N. Davies, Mohan Cashyap

Tony Davies and Mohan Cashyap are concerned about your NMR data. When an article starts “On 10 October 2014 the impossible happened”, you will want to take note! Following the withdrawal of Agilent from the NMR business, Tony and Mohan consider three solutions to ensuring your NMR data is available now and into the future. If you have an NMR of any make, you will want to read this. Do remember that you can comment on the web version of the article.

Tony Davies Column  |  Issue 27/2 (2015)

Rheo-nuclear magnetic resonance spectroscopy: a versatile toolbox to investigate rheological phenomena in complex fluids

Claudia Schmidt

“Rheo-nuclear magnetic resonance spectroscopy: a versatile toolbox to investigate rheological phenomena in complex fluids” is Claudia Schmidt’s topic. Rheology is an important science, and NMR has a number of uses within it. However, challenges remain for the simultaneous measurement of rheological and NMR parameters.

Article  |  Issue 26/6 (2014)

Dating fossil teeth by electron paramagnetic resonance: how is that possible?

Mathieu Duval

Mathieu Duval raises the question “Dating fossil teeth by electron paramagnetic resonance: how is that possible?”. Whilst we are all familiar with 14C dating, the use of EPR is less well known. In fact, there are less than 10 laboratories in the world able to carry out EPR dating of fossil teeth!

Article  |  Issue 26/1 (2014)


Antony N. Davies

Tony (A.N.) Davies is getting excited by GHz NMR. These new high fields offer tantalising new areas of research but at a cost that generally requires their purchase by Government-funded centres of excellence. He argues that continued funding of such projects is essential, especially in difficult economic times.

Tony Davies Column  |  Issue 25/3 (2013)

Nuclear magnetic resonance-based approach to fruit characterisation: the case studies of kiwifruits and peaches

Donatella Capitani, Noemi Proietti, Anatoly P. Sobolev, Riccarda Antiochia, Maurizio Delfini, Fabio Sciubba, Alfredo Miccheli, Flavio Roberto De Salvador, Luisa Mannina

Many analytical methods have been used to control the quality, authenticity and origin of fresh fruit. NMR methodologies yield a comprehensive metabolic profile, provide direct structural information regarding individual metabolites in the mixture and also give information regarding the water state in the tissue. This is useful in discriminating various fruits varieties, in investigating nutritional properties, in monitoring the development of the fruit and in assessing the optimum harvesting time.

Article  |  Issue 25/2 (2013)

NMR: is it the future for the analysis of organic molecules?

Peter J. Jenks

Peter Jenks has discovered quantitative NMR. in his article titled “NMR: is it the future for the analysis of organic molecules?”. If only it wasn’t so expensive, it might be the perfect method to certify pure organic compounds.

QM Column  |  Issue 24/6 (2012)

The use of nuclear magnetic resonance as an analytical tool in the characterisation of dispersion behaviour

David Fairhurst, Stuart Prescott

Nuclear magnetic resonance (NMR) spectroscopy is one of the most powerful analytical tools used to probe details of molecular structure and dynamics. It requires very high magnetic fields and, hence, generally uses extremely large, powerful magnets. The advent of small, powerful magnets has allowed much less expensive low resolution NMR instrumentation to be designed, making it feasible to measure commercially important characteristics of dispersion behaviour and performance, including the wetted surface area of particulate suspensions and emulsion droplet size. An important additional practical application is the ability to determine competitive adsorption and/or displacement of polymers and surfactants at interfaces. This article presents a brief overview of these new approaches together with an example of each measurement.

Article  |  Issue 23/4 (2011)

A new approach to improving automated analysis of proton NMR spectra through Global Spectral Deconvolution (GSD)

Carlos Cobas, Felipe Seoane, Santiago Domínguez, Stan Sykora, Antony N. Davie

1H NMR spectra are usually interpreted by hand, which is very time consuming, and can become a process bottleneck in fields such as high-throughput NMR. Greater automation of the spectral analysis process has become essential if NMR is to be of value as a high-throughput analytical method in the future.

Tony Davies Column  |  Issue 23/1 (2011)

Rapid NMR screening of total aldehydes to detect oxidative rancidity in vegetable oils and decorative cosmetics

Dirk W. Lachenmeier, Marina Gary, Yulia B. Monakhova, Thomas Kuballa, Gerd Mildau

Dirk Lachenmeier, Marina Gary, Yulia Monakhova, Thomas Kuballa and Gerd Mildau describe “Rapid NMR screening of total aldehydes to detect oxidative rancidity in vegetable oils and decorative cosmetics”. Lipid oxidation produces rancid products, which are both unpleasant and potentially toxic. The authors describe the use of NMR to screen food and cosmetic products. Whilst, vegetable oils were generally found to be in good condition, German women may wish to be careful of their lipstick, especially if they have had kept it for a while!

Article  |  Issue 22/6 (2010)

A toast to dynamic NMR spectroscopy: towards a better comprehension of palatable emulsions

David Carteau, Isabelle Pianet , Dario M. Bassani

An NMR tour of Mediterranean anise-flavoured alcoholic beverages.

Article  |  Issue 21/5 (2009)

DOSY NMR, a new tool for fake drug analyses

Stéphane Balayssac, Véronique Gilard, Marc-André Delsuc, Myriam Malet-Martino

This article outlines the use of the DOSY NMR method applied to drug analysis and screening for counterfeit drugs or fake herbal medicines

Article  |  Issue 21/3 (2009)