Tony Davies Columns
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.
In the Tony Davies Column, Tony looks at “Raman imaging of difficult surfaces”. He looks at a number of different approaches to dealing with uneven samples, as well as reviewing instrumental improvements that have made Raman imaging a viable analytical and diagnostic tool.
In the Tony Davies Column, Tony describes “A new approach to identifying unknown trace level analytes by tandem mass spectrometry without reference spectroscopic database support: CSI:FingerID”. This allows for tandem mass spectrometry data to be used to identify unknown analytes from common molecular structure databases where reference spectroscopic data is unavailable.
In the Tony Davies Column, we learn about “Automated detection of counterfeit drugs using multimodal spectroscopy and advanced web-based software platforms”. With the increase in trafficking of counterfeit medicines and other products, there is a need for definitive results from an on-site analyser useable by customs officers. The German authorities have commissioned the development of a multi-modal, transportable inspection system, including intelligent data processing and evaluation, for fast spectroscopic recognition of illicit drugs and counterfeit medicines. This is described in the column.
Tony Davies, Peter Lampen, Stephen Heller and Evan Bolton report on the future of the spectroscopic data collected as part of the EuroSpec programme. Its long-term preservation is being guaranteed through the PubChem Project of the US National Library of Medicine.
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.
Following on from the two recent articles on how the Cloud may be impacting the availability of scientific software delivery for spectroscopists, this article looks at what the wider commercial spectroscopy software providers have been doing in this area.