Informing Spectroscopists for Over 40 Years

Tony Davies Columns

It is your turn to contribute: to the potential development of new spectroscopic instrumentation! Tony argues that many spectroscopic fields have seen little real development: and there are many reasons for that. Now, you have your chance to let us and, more importantly, the instrument vendors know what innovations (hardware and software) you would like to see in order to help you in your work. There is a short (three-question) survey ; please use this opportunity to help influence the future of the instrumentation you will be using.

It is not unusual to find that an idea, project or business is “ahead of its time”. This might well be true of the EU 5th Framework project, Eurospec, that has been reported in these pages in the past. The idea was an excellent one: to capture the vast amount of spectral and associated data prepared for publication, and build a spectral database. Sources might be the usual scientific papers that we are all familiar with, or PhD or other theses. In the end, good idea or not, Eurospec did not gain enough traction to succeed, although all data collected has been preserved within the PubChem Project of the US National Library of Medicine. Now, Tony Davies and a number of others consider a not-too-dissimilar idea: 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.

Colette Germon, Tony Davies and Paul Jones look at “Combining teaching chemometrics, with attenuated total reflection–infrared spectroscopy and food authentication”. They describe a teaching project based around the detection of food fraud. It is a good example of teaching spectroscopic data handling and advanced analysis techniques. They have investigated how adulteration and misrepresentation of meat and fish can be detected, as well as whether frozen and then thawed fish could be differentiated from chilled fish.

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 and Robert Lancashire ask “How standard are your standards?”. They describe a number of the organisations working with standards that affect the spectroscopy field. It looks as if free access to these may be the only way to ensure their longevity.

Tony Davies and Steven Brown explore the solid-state nuclear magnetic resonance spectroscopy facilities at the University of Warwick, UK.

International standards need to keep pace with the innovation in analytical equipment and practices. For example, many of the advances in nuclear magnetic resonance (NMR) spectroscopy reported in this journal in recent years have yet to find themselves mirrored by updates in the respective Recommendations of the International Union of Pure and Applied Chemistry (IUPAC), nor in the many and varied proprietary recommended reporting formats of the different peer-reviewed primary scientific journals. Not that every innovation needs to be “standardised”: with the speed of many developments it is important to find the right balance between reacting to real movements in a field and enshrining a short-lived fad in a IUPAC Recommendation.

 

Tony Davies has interviewed Gerard (Gerry) Downey who has just retired from the Irish National Agriculture and Food Research Institute, Teagasc. Gerry will be known to many of you, particularly those who work in the fields of chemometrics, NIR spectroscopy and food & ag. I must have known Gerry for over 25 years and currently work closely with him on the publication of NIR news, so I am particularly delighted that Tony has chosen to highlight his career.

In the Tony Davies Column, Tony is getting jealous of chromatographers in “Central spectroscopic data systems: why are chromatographers so much better equipped?”. Replicating the power of chromatography data systems for spectroscopic data is not that easy.

In the Tony Davies Column, vast amounts of data and how you handle them are investigated by Tony, and Shane Ellis, Benjamin Balluff and Ron Heeren from the Maastricht MultiModal Molecular Imaging Institute. “Spectroscopic data handling at petabyte scale” shows how one institute is dealing with truly huge amounts of data, both in its collection and in its distribution to scientists for interpretation and analysis. At the same time, the institute has been able to incorporate best practice around the FAIR Data Stewardship of scientific information.In the Tony Davies Column, vast amounts of data and how you handle them are investigated by Tony, and Shane Ellis, Benjamin Balluff and Ron Heeren from the Maastricht MultiModal Molecular Imaging Institute. “Spectroscopic data handling at petabyte scale” shows how one institute is dealing with truly huge amounts of data, both in its collection and in its distribution to scientists for interpretation and analysis. At the same time, the institute has been able to incorporate best practice around the FAIR Data Stewardship of scientific information.