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Tony Davies Columns

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

Tony (A.N.) Davies is after your advice in his latest column “Your committee needs you!”. The IUPAC Subcommittee on Electronic Data Standards is keen to learn about areas where you would like to see improvements in moving your data between your analytical instruments and data analysis and reporting packages.

Tony (A.M.C.) Davies stresses the importance of always looking at the spectrum, even if you [think you] know there’s nothing to learn. He relates his experience with noise in NIR spectra and what he has learnt from it. He would like us all to examine spectra for abnormality before relying on automated methods.

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spectroscopists, I have been disappointed that much of the educational resources available online appear incomplete or outdated.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.

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.

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!

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Editor: Antony N. Davies

Photo of Tony daviesThe Tony Davies Column covers a wide range of topics of interest to spectroscopists in both industry and academe, with an emphasis on data handling and processing. Read more about the Column Editor.

Back to Basics: An Introduction to Chemometrics

 


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