For the first time, researchers have succeeded in establishing the relationships between 200-million-year-old plants using infrared spectroscopy and statistical analysis of organic molecules in fossil leaves.
The Pittcon 2017 Williams-Wright Award has been made to Slobodan Sasic.
Menlo Systems’ TERA Image system extension for terahertz (THz) imaging has now been upgraded with the inclusion of EPINA’s ImageLab software for hyperspectral imaging.
Camo have released a Batch Modelling add-on for the Unscrambler X.
Version 10.4 of the Unscrambler X now includes Design-Expert from Stat-Ease
MKS Data Analytics has released SIMCA-online 14, which now has batch evolution OPLS that provides improved interpretation of process monitoring and the evolution level process model
Symbion Systems has introduced the EDX Experiment Design and Execution Module which automates the process of spectroscopic data collection and chemometric model development
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.
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.
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 (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”...
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.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.
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.
Tony Davies makes sure we understand “What IS and what is NOT chemometrics” and why it matters.
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.
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.
Tony (A.M.C.) Davies is again telling us to “Always look at the spectrum”. This time he uses an example from the development of a NIR spectrometer to demonstrate that one doesn’t really know what’s going on until one has “looked at the spectrum”.
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.
Tony Davies and Tom Fearn present “A digression on regression”. They turn their attention to one of the simpler regression techniques, Classical Least Squares (CLS). As well as an explanation of the basics, they explain why it is not often used in spectroscopy, and give the pros and cons of various regression techniques.
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...
Norwich Near Infrared Consultancy, 75 Intwood Road, Cringleford, Norwich NR4 6AA, UK
Fans of “Monty Python’s Flying Circus” will realise that what follows is not likely to be my usual column (and they might be hoping that it will be amusing).
This column is about “Computational Chemistry”.
The definition of...
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