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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.

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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.

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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.

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In the Tony Davies Column, Tony (A.N.) Davies and Mohan Cashyap introduce us to the potential for Cloud Computing in the lab. This is the first of a two-part contribution, and, for the second part, they need your help with your experiences of Cloud Computing in your lab or organisation.

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Robert Lancashire reports from the Chemical Information Division (CINF) of the American Chemical Society meeting at their recent 246th ACS National Meeting and Exposition.

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Tony (A.N.) Davies and Robert Lancashire remember Bob McDonald who co-authored the first JCAMP-DX standard for infrared spectroscopy.

This Product Focus is on Raman Spectroscopy; a number of companies have provided information on their key products, their applications and features.

This Tony Davies Column is contributed by Karl Norris, known to many as “The father of near infrared spectroscopy”. He introduces his calculation method for fourth derivatives and shows how it can be used to extract instrument noise.

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.

Time for a good whinge (“complain persistently and in a peevish or irritating way”—Oxford Dictionaries Online) and to get a little controversial. Having had a year to look at the resources available to us to help educate our budding spectroscopists, I have been disappointed that much of the educational resources available online appear incomplete or outdated. For a generation of students brought up in schools with interactive whiteboards, good quality spectroscopic teaching materials of this nature are almost non-existent.

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I recently “discovered” a very interesting radio programme on BBC Radio 4. It is “devoted to the powerful, sometimes beautiful, often abused but ever ubiquitous world of numbers”. A few weeks ago we were asked to say what we were doing while listening to the programme. The next week we were told that nearly 2000 e-mails had been received and this data had been given to information designer David McCandless to turn into a graphic. When this was trailed I got the impression that something new and exciting was going to be displayed and I thought that the graphic would include sound. The graphic is good but rather “ordinary” and I was disappointed. This got me thinking about how we display information. Have we made any advance in the last 25 years? Could sound be used!

Analytical Information Mark-up Language, better known as AnIML, has been around as a concept for a number of years, but how does an analytical chemist use it in the "real" lab? A team of R&D scientists at LGC has been finding out.

 

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A.N. DaviesProfessor, SERC, Department of Science and Sport, Faculty Health, Sport and Science, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH—Analytical Laboratory Informatics Solutions

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I would like to thank everybody who has taken the trouble to respond to my last column on Educating Spectroscopists.1 I am very happy that Ian has allowed me space to reproduce some of them in this edition.

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A.N. DaviesExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH – Analytical Laboratory Informatics Solutions

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A.N. DaviesExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH – Analytical Laboratory Informatics Solutions

A.N. DaviesExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd and ALIS GmbH—Analytical Laboratory Informatics Solutions

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A.N. DaviesExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd., Analytical Laboratory Informatics Solutions

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Tony Davies,a John Trygg,b Pavel Matĕjkac and Karol VolkaaExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, Analytical Laboratory Informatics SolutionsbPhaseFour Informatics Limited, john.trygg@phasefourinformatics.comcDepartment of Analytical Chemistry, Institute of Chemical Technology, Technika 5, 166 28 Prague 6–Dejvice, The Czech Republic

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Tony Davies,a Wolfgang Robienb and Jeff SeymourcaExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, Analytical Laboratory Informatics SolutionsbInstitute for Organic Chemistry, University of Vienna, AustriacModgraph Consultants, 1 Oakland View, Welwyn AL6 0RJ, UK

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