Informing Spectroscopists for Over 40 Years

Tony Davies Columns

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. May I reiterate Tony and Mohan’s plea for information on such cloud-based solutions, whether commercial or not. These can be sent to me ([email protected]) and I will pass them on.

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.

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.

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).

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

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.

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

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.

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.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.

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