Informing Spectroscopists for Over 40 Years

Tony Davies Columns

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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.

Issue 27/1 (2015)

This is Tony’s last column for Spectroscopy Europe. It is explores an idea that he has been developing for over 30 years, although as Tony points out the story starts around 3500 years ago.

Issue 26/6 (2014)

The Tony Davies column is a joint effort by Tony (A.N.) Davies, Mohan Cashyap, Bob Lancashire and Bob Hanson on “Exploring distributed, multi-server 1H NMR prediction”. This is the second part of the column’s investigation into the use of cloud-based services in the analytical arena. It describes a web page linking services from multiple sites on both sides of the Atlantic to deliver molecular structure drawing, 3D structure representation, name to structure conversion and display of data generated by linking chemical structures to 1H NMR prediction.

Issue 26/5 (2014)

Tony (A.M.C.) Davies continues on his last furlong, this time considering “Classification and identity testing”. As well as some interesting insights into the analytical lab in the late 1960s, he gives his opinion on various chemometric techniques and on identity testing, as well as thoughts on future development.

Issue 26/4 (2014)

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.

Issue 26/3 (2014)

Tony (A.M.C.) Davies looks at Multiple Linear Regression (MLR) this issue, as well as expressing his opinions about Principal Components Regression (PCR) and Partial Least-Squares (PLS).

Issue 26/2 (2014)

Tony Davies explains “Terahertz Spectroscopy” and describes some new and interesting applications

Issue 26/1 (2014)

Tony (A.M.C.) continues down the last furlong of his series of Tony Davies Column articles. This issue, he considers principal component analysis (PCA). Using research recently published in the Journal of Near Infrared Spectroscopy, he explains that PCA is a very useful tool but it will not solve all our problems. Two old articles on PCA, including Tony’s concept of the “Data Cake” have been added to the website, are referenced in Tony’s article and can be freely downloaded by readers.

Issue 25/6 (2013)

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

Issue 25/5 (2013)

Now that Tony understands wavelets, he is in the perfect position to explain them to the rest of us! Whilst wavelet compression is an interesting and popular method, it is worth confirming that there is a real benefit in using them compared to FT compression, especially for near infrared spectra where there are few regions of flat baseline.

Issue 25/4 (2013)

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.

Issue 25/3 (2013)

Tony (A.M.C.) Davies starts a review of the chemometric ideas that have most excited him over the last 30 years. In this column, he looks at the use of Fourier transformation for data compression. FT can also provide the side benefit of reducing high-frequency noise.

Issue 25/2 (2013)

Tony (A.N.) and Henk-Jan van Manen introduce us to the COmprehensive Analytical Science and Technology (COAST) initiative, a funding effort to counteract what was seen by industry and academia as a decline in fundamental analytical research in the Netherlands and the associated problems around producing high quality researchers and technicians.

Issue 25/1 (2013)

Tony (A.M.C.) Davies and Tom Fearn describe an enhancement of the popular partial least squares (PLS) technique, powered partial least squares (PPLS),  that has shown significantly better results.

Issue 24/6 (2012)

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

Issue 24/5 (2012)

Tony Davies makes sure we understand “What IS and what is NOT chemometrics” and why it matters.

Issue 24/4 (2012)

The Tony Davies Column once again contains a contribution from Karl Norris, who is widely regarded as the “father of NIR spectroscopy”. Karl continues to produce innovative ideas about the field and this article is no different. Building on the previous article concerning fourth derivatives, Karl has investigated the effect of varying gap sizes with some remarkable results.

Issue 24/2 (2012)

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.

Issue 24/1 (2012)

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.

Issue 23/6 (2011)

Tony (A.N.) Davies is impressed with the service form the UK's EPSRC National Mass Spectrometry Service Centre.

Issue 23/5 (2011)

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