Articles
Tony Davies and a number of others consider collecting supplementary spectroscopic data. Like Eurospec, the plan is to use such supplementary data not only to enhance the published paper, but also to aid thorough peer-review by allowing reviewers access to the full data rather than, as Tony puts it, “low-resolution images of data”. I’m sure you will be interested in a look at the future through this column.
Whilst the major components of food are usually non-fluorescent, many minor food components that affect its nutritive, compositional and technological quality are fluorescent. Given its sensitivity, ease of use and non-destructive nature, this makes it useful in many applications around monitoring food processing and in fundamental food research.
In the Tony Davies Column, vast amounts of data and how you handle them are investigated by Tony, and Shane Ellis, Benjamin Balluff and Ron Heeren from the Maastricht MultiModal Molecular Imaging Institute. “Spectroscopic data handling at petabyte scale” shows how one institute is dealing with truly huge amounts of data, both in its collection and in its distribution to scientists for interpretation and analysis. At the same time, the institute has been able to incorporate best practice around the FAIR Data Stewardship of scientific information.In the Tony Davies Column, vast amounts of data and how you handle them are investigated by Tony, and Shane Ellis, Benjamin Balluff and Ron Heeren from the Maastricht MultiModal Molecular Imaging Institute. “Spectroscopic data handling at petabyte scale” shows how one institute is dealing with truly huge amounts of data, both in its collection and in its distribution to scientists for interpretation and analysis. At the same time, the institute has been able to incorporate best practice around the FAIR Data Stewardship of scientific information.
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.
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.
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.
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 (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.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.
Chemical modification of wood by methods such as acetylation is required to improve characteristics such as photosensitivity and combustibility, and to provide harmonisation of wood properties in order to avoid swelling and shrinking and to improve biodegradability. The authors describe the use of mid and near infrared spectroscopies to monitor chemical changes due to acetylation is described.
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 (A.N.) Davies and Robert Lancashire remember Bob McDonald who co-authored the first JCAMP-DX standard for infrared spectroscopy.
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.
