Development and analytical applications of multispectral imaging techniques: an overview

A multispectral imaging spectrometer is an instrument that can simultaneously record spectral and spatial information of a sample. Chemical and physical properties of the sample can be elucidated from such images. By synergistic use of an acousto-optic tunable filter and a progressive scan camera capable of snap shot recording it was possible to develop a novel imaging spectrometer with a spatial resolution of a few microns and which can record, grab and store up to 33 images per second (at a function of time) or 16 images per second (as a function of wavelength). This overview article summarizes the instrumentation development of various imaging spectrometers and their applications including its use as the detector for the determination of identity and sequences of peptides synthesized by the combinatorial solid phase method.     

Laser mass spectrometry: an overview of techniques,instruments and applications

Lasers have been used to produce intact molecular ions and structurally informative fragment ions of otherwise intractable biomolecules for examination by mass spectrometry. While laser microprobes have been used for this purpose, this paper focusses on other instrumental configurations, which require less focussed laser beams and which record ions that are produced by mechanisms which can be described thermodynamically. The time-of-flight and Fourier-transform ion-cyclotron resonance mass spectrometers emerge as the most suitable for use with pulsed laser desorption. Classes of compounds which are amenable to the technique include industrial polymers and carbohydrates.     

Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system,March 2009 version

The KAshinhou Tool for Ecotoxicity (KATE) system, including ecotoxicity quantitative structure–activity relationship (QSAR) models, was developed by the Japanese National Institute for Environmental Studies (NIES) using the database of aquatic toxicity results gathered by the Japanese Ministry of the Environment and the US EPA fathead minnow database. In this system chemicals can be entered according to their one-dimensional structures and classified by substructure. The QSAR equations for predicting the toxicity of a chemical compound assume a linear correlation between its log P value and its aquatic toxicity. KATE uses a structural domain called C-judgement, defined by the substructures of specified functional groups in the QSAR models. Internal validation by the leave-one-out method confirms that the QSAR equations, with r ² > 0.7, RMSE ≤ 0.5, and n > 5, give acceptable q ² values. Such external validation indicates that a group of chemicals with an in-domain of KATE C-judgements exhibits a lower root mean square error (RMSE). These findings demonstrate that the KATE system has the potential to enable chemicals to be categorised as potential hazards.     

Application of chemical reaction mechanistic domains to an ecotoxicity QSAR model,the KAshinhou Tool for Ecotoxicity (KATE)

The validity of chemical reaction mechanistic domains defined by skin sensitisation in the Quantitative Structure–Activity Relationship (QSAR) ecotoxicity system, KAshinhou Tools for Ecotoxicity (KATE), March 2009 version, has been assessed and an external validation of the current KATE system carried out. In the case of the fish end-point, the group of chemicals with substructures reactive to skin sensitisation always exhibited higher root mean square errors (RMSEs) than chemicals without reactive substructures under identical C- or log?P-judgements in KATE. However, in the case of the Daphnia end-point this was not so, and the group of chemicals with reactive substructures did not always have higher RMSEs: the Schiff base mechanism did not function as a high error detector. In addition to the RMSE findings, the presence of outliers suggested that the KATE classification rules needs to be reconsidered, particularly for the amine group. Examination of the dependency of the organism on the toxic action of chemicals in fish and Daphnia revealed that some of the reactive substructures could be applied to the improvement of the KATE system. It was concluded that the reaction mechanistic domains of toxic action for skin sensitisation could provide useful complementary information in predicting acute aquatic ecotoxicity, especially at the fish end-point.     

Multifunctional micro-/nanoscaled structures based on polyaniline: an overview of modern emerging devices

With the advent of Materials Science-based technological advances, the fabrication of materials that could simultaneously exhibit both mechanical and processing properties of polymers and unique electrical characteristics of metals is a requirement with prior mandate. With the development of conducting polymers, great opportunities have been established, and novel devices with the significant features have emerged. Polyaniline (PANI) and its derivatives have attracted immense attention because of their fascinating properties, including high conductivity, inexpensiveness of starting material, unique redox behavior, facile synthesis, tunable properties, appropriate electrochemical and environmental stability, and strong bimolecular interactions. Nanostructures based on PANI have shown improved functionalities in various applications. In this article, different synthesis strategies such as interfacial polymerization, microwave-assisted polymerization, and sonochemical polymerization among others have been summarized. Besides, PANI-based nanocomposites and their various industrial, as well as biomedical applications in supercapacitors, batteries, gas vapor sensors, printable electronics, electrochromics, actuators, electrostatic dissipation, electromagnetic interference shielding, corrosion protection, filtration membranes, microbial fuel cell, biosensors, tissue engineering, and drug delivery systems, have been discussed in detail.     

Determination of steroid hormones in biological and environmental samples using green microextraction techniques: an overview

Residues of steroid hormones have become a cause for concern because they can affect the biological activity of non-target organisms. Steroid hormones are a potential risk for wildlife and humans through the consumption of contaminated food or water. Their determination requires extraction and clean-up steps, prior to detection, to reach low concentration levels. In recent years, a great effort has been made to develop new analytical methodologies, such as microextraction techniques, that reduce environmental pollution. Researchers have modified old methods to incorporate procedures that use less-hazardous chemicals or that use smaller amounts of them. They are able to do direct analysis using miniaturised equipment and reduced amounts of solvents and wastes. These accomplishments are the main objectives of green analytical chemistry. In this overview, we focus on microextraction techniques for the determination of steroid hormones in biological (e.g., human urine, human serum, fish, shrimp and prawn tissue and milk) and environmental (e.g., wastewaters, surface waters, tap waters, river waters, sewage sludges, marine sediments and river sediments) samples. We comment on the most recent applications in sorptive-microextraction modes, such as solid phase microextraction (SPME) with molecularly imprinted polymers (MIPs), in-tube solid-phase microextraction (IT-SPME), stir-bar sorptive extraction (SBSE) and microextraction in packed sorbent (MEPS). We also describe liquid-phase microextraction (LPME) approaches reported in the literature that are applied to the determination of steroid hormones.     

Determining the validity of a QSAR model--a classification approach

The determination of the validity of a QSAR model when applied to new compounds is an important concern in the field of QSAR and QSPR modeling. Various scoring techniques can be applied to specific types of models. We present a technique with which we can state whether a new compound will be well predicted by a previously built QSAR model. In this study we focus on linear regression models only, though the technique is general and could also be applied to other types of quantitative models. Our technique is based on a classification method that divides regression residuals from a previously generated model into a good class and bad class and then builds a classifier based on this division. The trained classifier is then used to determine the class of the residual for a new compound. We investigated the performance of a variety of classifiers, both linear and nonlinear. The technique was tested on two data sets from the literature and a hand built data set. The data sets selected covered both physical and biological properties and also presented the methodology with quantitative regression models of varying quality. The results indicate that this technique can determine whether a new compound will be well or poorly predicted with weighted success rates ranging from 73% to 94% for the best classifier.     

Furanoflavonoids: an overview

The review covers the phytochemistry and pharmacology of furanoflavonoids describing 291 compounds and containing 228 references.     

Artifacts in chromatography: an overview

A brief overview of the field of analytical artifacts is provided, with examples of solvent impurities, stabilizers, polymer additives, and problems relating to Teflon, glassware, and laboratory contaminants.     

High-performance liquid chromatographic determination of morphine in biological samples: an overview of separation methods and detection techniques

High-performance liquid chromatogrpahy with electrochemical detection at present suits most of the needs of toxicologists for the determination of morphine and some related compounds in biological samples, although fluorescence detection is still a useful alternative. Chemiluminescence detection may be promising, but needs further optimization of its coupling with HPLC to give the best performances. Morphine detection by absorbance spectrophotometry does not seem to allow the degree of sensitivity and selectivity from matrix interferences that is required in most instances. However, this approach is useful when morphine congeners undetectable by alternative means (i.e., heroin and morphine-3-glucuronide) are to be determined or when a general toxicological screening is required.     

Uranium determination using atomic spectrometric techniques: An overview

This review focuses on the determination of uranium using spectroanalytical techniques that are aimed at total determination such as flame atomic absorption spectrometry (FAAS), electrothermal atomic absorption spectrometry (ETAAS), inductively coupled plasma optical emission spectrometry (ICP-OES); and inductively coupled plasma mass spectrometry (ICP-MS) that also enables the determination of uranium isotopes. The advantages and shortcomings related to interferences, precision, accuracy, sample type and equipment employed in the analysis are taken into account, as well as the complexity and costs (i.e., acquisition, operation and maintenance) associated with each of the techniques. Strategies to improve their performance that employ separation and/or preconcentration steps are considered, with an emphasis given to solid-phase extraction because of its advantages compared to other preconcentration procedures.     

Synthetic glycopolymers: an overview

Glycopolymers, synthetic sugar-containing macromolecules, are attracting ever-increasing interest from the chemistry community due to their role as biomimetic analogues and their potential for commercial applications. Recent developments in polymerisation techniques have enabled the synthesis of glycopolymers featuring a wide range of controlled architectures and functionalities. This review covers the syntheses of pendant carbohydrate-carrying linear polymers and their subsequent properties.     

Natural withanolides: an overview

Withanolides are a group of naturally occurring C28 steroids built on an ergostane skeleton functionalized at carbons 1, 22 and 26, commonly known as the withanolide skeleton. Over the period of August 1996 to March 2010, 360 new naturally occurring withanolides were isolated and identified. This review provides a comprehensive summary of the structural classification and distribution of these new compounds. The diverse biological and pharmacological activities of natural withanolides are also discussed based on their structural features. A total of 211 references are cited in this review.