Articles
Qualitative and quantitative assessment of acetylated wood using infrared spectroscopic methods and multivariate data analysis
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.
Variable selection for regression analysis: an up-date on an old problem
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.
What IS and what is NOT chemometrics
Tony Davies makes sure we understand “What IS and what is NOT chemometrics” and why it matters.
Measuring brain activity using functional near infrared spectroscopy: a short review
“Measuring brain activity using functional near infrared spectroscopy: a short review” by Felix Scholkmann and Martin Wolf looks at the various methods for performing fNIRS and some applications that demonstrate why this non-invasive, safely applicable, portable and cost-effective method is now an integral part of the techniques used in neuroscience.
Examining diffuse reflection and transmission spectra more thoroughly: Part 2. Sample temperature and sample composition
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.
Examining diffuse reflection and transmission spectra more thoroughly: Part 1. Instrument noise
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.
New broadband high-resolution ozone absorption cross-sections
With the threat of climate change, understanding the workings of our atmosphere is of crucial importance. Ozone is the most important trace gas in the stratosphere and troposphere and it is monitored by both satellite-borne and ground-based instruments. Accurate knowledge of ozone absorption cross-sections is vital for this work and described in this article.
Evaluation of sensory and composition properties in young tea shoots and their estimation by near infrared spectroscopy and partial least squares techniques
Tea is harvested from the bud, the first leaf and the first three leaves up to a maximum of four leaves. Quality decreases from the bud down as the parts become older. This study looks at the use of NIR spectroscopy to determine optimal production using the harvested material.
Always look at the spectrum: Part 2. 3-D Normalisation
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”.
Protein concentration prediction in cell cultures: the next stage in near infrared bioprocess analysis
This article shows that NIR spectroscopy offers the potential for bioprocess manufacturing companies to limit the variability in the biological production process, thereby increasing the yield and reducing the number of errors.
Near infrared spectroscopy in bioreactor performance monitoring
Anaerobic digestion is a good solution to the joint problems of dealing with organic waste and producing “clean” energy. However, running the digesters at optimum performace is a complex business. NIR spectroscopy offers a solution to monitor a number of analytes within the reactor and in real time.
Always look at the spectrum: Part 1. NIR noise spectra
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.
Near infrared spectroscopy of nanostructured materials
As nanotechnology grows in importance, the need for rapid, easy and automated analytical methods to investigate new nanomaterials increases. Near infrared (NIR) spectroscopy has the potential to replace numerous methods for the investigation of a wide range of nanostructured materials and with particular potential in the area of PAT.
A digression on regression
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.
Aquaphotomics: Water in the biological and aqueous world scrutinised with invisible light
Roumiana Tsenkova introduces us to the field of “Aquaphotomics” which she has pioneered. The potential information held by water in biological systems coupled with NIR spectroscopy’s ability to extract a large amount of information at once, means that Aquaphotomics may be of great importance in the study of living organisms.
The use of near infrared spectroscopy to detect counterfeit medicines
The counterfeiting of medicines is an increasing world wide problem as a great danger to public health. Counterfeit medicines are imitations of their authentic counterparts so that both physical characterisation and chemical analysis are required to discriminate between them. In this respect, near infrared (NIR) spectroscopy is ideally suited to screening for counterfeit medicines because it is non-destructive, fast, requires no sample preparation, and provides a fingerprint of the physical and chemical composition of a product.
The sound of science
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 David McCandless to turn into a graphic. When this was trailed I got the impression that something new and exciting was going to be displayed and I thought that the graphic would include sound. The graphic is good but rather “ordinary” and I was disappointed. This got me thinking about how we display information. Have we made any advance in the last 25 years? Could sound be used!
Interpretation of infrared and Raman spectra assisted by computational chemistry
<p>In last year’s <a href="https://www.spectroscopyeurope.com/td-column/and-now-something-completel...">August/September</a> issue of <em>Spectroscopy Europe</em> I wrote a column about my “discovery” of computational chemistry and asked if anyone was interested. A satisfying number of readers answered the on-line survey with very positive comments but none more so than Patrik Johansson who e-mailed me about his delight with the column and to assure me that there was “indeed a bunch of scientists out there that do work on IR (and Raman) using both experimental and computational techniques—I am one of them”! This column is the first result of the ensuing e-mail conversation and is due to Patrik. I remain excited by the possibilities of computational chemistry particularly as Patrik thinks that an approach to NIR spectroscopy is indeed possible.
Something has happened to my data: potential problems with standard normal variate and multiplicative scatter correction spectral pre-treatments
This column has been developed from two recent publications by Tom Fearn. "The effect of spectral pre-treatments on interpretation” and "On the geometry of SNV and MSC"
Near infrared reflectance spectroscopy in ecological studies of plant-animal interactions
The enormous variability in the concentration of plant toxins and nutrients in trees, shrubs and forbs requires extensive sampling to accurately represent the nutritional and toxicological landscape and this is an ideal application for quantitative near infrared (NIR) reflectance spectroscopy. The speed of NIR spectroscopy analysis makes it ideally suited to environmental monitoring and ecological investigations where large numbers of replicates need to be measured. Several recent studies, including one focused on underwater plants on the Great Barrier Reef and the second in Bolivian rainforests, show the power of NIR spectroscopy to address large-scale variability in plant–animal interactions.