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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.
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. 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.
This article shows that pyrolysis techniques, in combination with spectroscopy, are helping our understanding of how the organic matter in our solar system came to be. Fascinatingly, they also show how secondary processing of meteorite materials seems to enhance the abilities of atmospheres to host life on planetary surfaces as well as providing the raw materials from which life could originate.
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.
“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.
Medical applications of NIR spectroscopy are covered in this major special issue of JNIRS—Journal of Near Infrared Spectroscopy.
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.
Camo Software has announced the launch of a new version of its “all-in-one” multivariate data analysis and design of experiments software, the Unscrambler X. The new version provides improved performance and is optimised for better usability, security and reliability. Version 10.2 continues the company’s tradition of delivering multivariate data analysis software that is easy to use and offers good data visualisation. New features include the addition of Support Vector Machine Regression, Compliance Mode has been added as an installation option for those needing to meet the requirements of electronic signature and record handling, Recalculate with New has been added as a new feature to PCA, PCR and PLS, which allows the addition of new data to an existing model, Data Signature has been added for enhanced data integrity, Blocking of Designs has been added to Full Factorial designs in the Design of Experiments module, three new spectroscopy vendor specific imports have been added—DeltaVu, rap-ID and Visiotec—and an Interpolation function has also been added.
CW laser-driven Xenon light source for high power in the 170–2100 nm range. It works by focusing a 1000 nm laser through a Xenon bulb, creating a high-intensity plasma, which gives maximum output over a broad spectral range. For deep-UV operation there is optional purging.
Online process NIR system comes in multi-parameter and multi-point systems. Remote supervision by internet or intranet is possible and maximum and minimum alarm levels can be set.
Driver for the Thermo Scientific TruProcess NIR analyser. This enables the TruProcess instrument to be interfaced to the Symbion-DX and RX Software Suites as well the Thermo Scientific GRAMS-RT Suite for deployment in on-line chemical and pharmaceutical process analytical technology (PAT) environments. The addition of the Symbion and GRAMS-RT functionalities allows TruProcess analysers to operate as autonomous systems for continuous chemical process analysis, provided with complete sample system control, database storage (including store and forward capability), and integral chemometric modeling and prediction.
An extension of their metal-on-quartz neutral density filters for the NIR produced under ISO/IEC 17025 and ISO Guide 34. This CRM is protected from oxidation, physical degradation and contamination by the use of a novel cover plate optically bonded to the surface providing extended lifetimes. Starna now also offer a range of solid state glass filters between 1% and 92% T in compliance with USP 〈1119〉 NIR protocols.
The NIRQuest spectrometer is an existing product, but they have introduced a new version, the NIRQuest512-1.9, with a wavelength range of 1100–1900 nm. Optical resolution (FWHM) is >10,000
Available in two versions: the standard (950–1650 nm) and extended (1150–2150 nm). It is based on a linear variable filter, which enables it to be made as small as it is. The main market will be for use as an OEM device for construction of handheld NIR spectrometers, but it does work out of the box: just connect it to a laptop or tablet with a USB cable and you can collect spectra.
UV/vis/NIR microscope based on a double-beam scanning spectrophotometer capable of covering 200–2700 nm. There are three different versions: one for the UV/vis, one with a Peltier-cooled detector for the entire 200–2700 nm range and one with an InGaAs detector for measurements between 200 nm and 1700 nm. All models have a user-selectable slit width for variable resolution, as well as selectable circular apertures and an adjustable rectangular aperture for sample area discrimination.
A compact fibre optic instrument with a spectral range of 900–2600 nm and resolution of 8 cm–1. It has a new self-compensated interferometer and internal solid state reference laser providing high optical throughput, stability and wavelength reproducibility. A 4 cm–1 resolution option is available if required.
FACSS has announced the winners of the 2012 ANACHEM and Charles Mann awards: Peter Griffiths and Don Pivonka.
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.
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.