Articles
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.
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.
Robert Lancashire reports from the Chemical Information Division (CINF) of the American Chemical Society meeting at their recent 246th ACS National Meeting and Exposition.
Tony (A.N.) Davies and Robert Lancashire remember Bob McDonald who co-authored the first JCAMP-DX standard for infrared spectroscopy.
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spectroscopists, I have been disappointed that much of the educational resources available online appear incomplete or outdated.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.
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.
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.
A.N. Davies
External Professor, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH – Analytical Laboratory Informatics Solutions
“The man who gets the most satisfactory results is not always the man with the most brilliant single mind, but rather the man who can best coordinate the brains and talents of his associates.”—W. Alton Jones
When we set up ALIS GmbH one of the first major “discoveries” was probably the most embarrassing for me. Having worked on analytical data standards for so long, I seem to have successfully generated a blind spot for the developments which have taken place in the structure, standardisation and functionality of the Portable Document Format (PDF).2 Maybe it’s due to a subconscious aversion to what I had for a long time seen as a simplistic “get out” solution for those too lazy to convert data into a long-term, stable, vendor-neutral format. How often have we heard the “well... we just print to PDF” as an excuse for not having in place a properly thought through analytical data storage and archiving policy taking no account of the future use to which that data may well be put within an organisation.
Anyway, it has been pretty difficult for me to admit that my knowledge of the available functionality lay somewhere back in the early 1990s (see Figure 1) but I hope in this column to make some amends!
A.N. Davies
External Professor, University of Glamorgan, UK, Director, ALIS Ltd., Analytical Laboratory Informatics Solutions
Tony Davies,a John Trygg,b Pavel Matĕjkac and KarolVolka
aExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, Analytical Laboratory Informatics Solutions
bPhaseFour Informatics Limited, [email protected]
cDepartment of Analytical Chemistry, Institute of Chemical Technology, Technika 5, 166 28 Prague 6–Dejvice, The Czech Republic
Tony Davies,a Wolfgang Robienb and Jeff Seymourc
aExternal Professor, University of Glamorgan, UK, Director, ALIS Ltd, Analytical Laboratory Informatics Solutions
bInstitute for Organic Chemistry, University of Vienna, Austria
cModgraph Consultants, 1 Oakland View, Welwyn AL6 0RJ, UK
Tony N. Davies,a Robert J. Lancasterb and Peter Lampenc
aExternal Professor, University of Glamorgan, UK
c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany
bUniversity of West Indies, Mona Campus, Jamaica
cISAS, Institute for Analytical Science, Bunsen-Kirchoff-Strasse 11, 44139 Dortmund, Germany
Tony Davies
External Professor, University of Glamorgan, UK
c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany
Tony Davies
External Professor, University of Glamorgan, UK, c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany
Peter Lampena and Tony Daviesb
aISAS, Institute for Analytical Sciences, Bunsen-Kirchhoff-Str.11, 44139 Dortmund, Germany
bExternal Professor, University of Glamorgan, UK. c/o Waters Informatics, Europaallee 27–29, 50226 Frechen, Germany
