Efficient linear algebra routines for symmetric matrices stored in packed form

Quantum chemistry methods require various linear algebra routines for symmetric matrices, for example, diagonalization or Cholesky decomposition for positive matrices. We present a small set of these basic routines that are efficient and minimize memory requirements.     

Neutron and Alpha Structure in Neutron Deficient Nuclei in Astrophysics

The paper includes discussions on the important role of neutron and alpha configurations in proton-rich nuclei in nuclear astrophysics in terms of nucleosynthesis under extremely high-temperature hydrogenburning conditions. The p-process, which is supposed to take place at the very early epoch of type II supernovae, has considerable neutrons and alphas together with protons. The alpha-induced reactions on proton-rich unstable nuclei in the light mass regions is expected to play a crucial role, but very few of them were investigated well yet because of the experimental difficulties. Specifically, I report our recent experimental effort for the breakout process from the pp-chain region, 7Be(α ,γ )11C(α ,p)14N under the p-process. The neutron-induced reactions on proton-rich nuclei, which is even more a challenging subject, were investigated previously for very few nuclei. One possible experimental method is the Trojan Horse Method (THM). We successfully have applied THM to the 18F(n, )14N reaction study with an unstable beam of 18F.     

Flow injection analysis as a tool for enhancing oceanographic nutrient measurements—A review

Macronutrient elements (C, N and P) and micronutrient elements (Fe, Co, Cu, Zn and Mn) are widely measured in their various physico-chemical forms in open ocean, shelf sea, coastal and estuarine waters. These measurements help to elucidate the biogeochemical cycling of these elements in marine waters and highlight the ecological and socio-economic importance of the oceans. Due to the dynamic nature of marine waters in terms of chemical, biological and physical processes, it is advantageous to make these measurements in situ and in this regard flow injection analysis (FIA) provides a suitable shipboard platform. This review, therefore, discusses the role of FIA in the determination of macro- and micro-nutrient elements, with an emphasis on manifold design and detection strategies for the reliable shipboard determination of specific nutrient species. The application of various FIA manifolds to oceanographic nutrient determinations is discussed, with an emphasis on sensitivity, selectivity, high throughput analysis and suitability for underway analysis and depth profiles. Strategies for enhancing sensitivity and minimizing matrix effects, e.g. refractive index (schlieren) effects and the important role of uncertainty budgets in underpinning method validation and data quality are discussed in some detail.     

Semi-Quantitative Determination of Free Cyclic and Linear Polytetrahydrofurane in Coatings Using Critical Chromatography

Summary Liquid chromatography at critical conditions (LCCC) is being used more frequently, especially for the determination of cyclic structures in a matrix of the parent linear molecules, analyses that cannot be performed easily by other techniques. In practice, analyses are often more complex than separating the linear from the cyclic structures, e.g. in the determination of low concentrations of free (linear and cyclic) polyols like polytetrahydrofurane (pTHF) in functional polymers and coatings. To this end different chromatographic phase systems at the critical conditions for the polyols were investigated to obtain the maximum amount of information. The identification of different oligomeric series was performed by means of an on-line coupling of LCCC with atmospheric pressure chemical ionization – mass spectrometry (APCI-MS). Mass summated chromatograms were introduced to improve the signal to noise ratio of specific oligomeric series. MS cannot be used for quantitative purposes here; therefore the evaporative light scattering detector (ELSD) and the refractive index (RI) detectors were evaluated for routine analyses. Specific tailing problems observed with a drift tube in the ELSD are discussed. Two LCCC systems (reversed phase and normal phase) were compared for best selectivityPresented at: International Symposium on Separation and Characterization of Natural and Synthetic Macromolecules, Amsterdam, The Netherlands, February 5–7, 2003     

On semi-I-regular sets, AB I -sets and decompositions of continuity, R I C-continuity, A I -continuity

Summary We introduce the notion of a semi-I-regular set and investigate some of its properties. We show that it is weaker than the notion of a regular-I-closed set. Additionally, we also introduce the notion of an AB_I -set by using the semi-I-regular set and study some of its properties. We conclude that a subset A of an ideal topological space (X,τ,I) is open if and only if it is an AB_I -set and a pre-I-open set.     

Electronic spectra of nitroethylene

A systematic study of the electronic excited states of nitroethylene (C₂H₃NO₂) was carried out using the approximate coupled‐cluster singles‐and‐doubles approach with the resolution of the identity (RI‐CC2), the time dependent density functional theory with the CAMB3LYP functional (TDDFT/CAMB3LYP) and the DFT multireference configuration interaction (DFT/MRCI) method. Vertical transition energies and optical oscillator strengths were computed for a maximum of 20 singlet transitions. Semiclassical simulations of the ultraviolet (UV) spectra were performed at the RI‐CC2 and DFT/MRCI levels. The main features in the UV spectrum were assigned to a weak n‐π* transition, and two higher energy π_CC+O‐π* bands. These characteristics are common to molecules containing NO₂ groups. Simulated spectra are in good agreement with the experimental spectrum. The energy of the bands in the DFT/MRCI simulation agrees quite well with the experiment, although it overestimates the band intensities. RI‐CC2 produced intensities comparable to the experiment, but the bands were blue shifted. A strong π_CC+O‐π* band, not previously measured, was found in the 8–9 eV range. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Development of a novel method for screening of estrogenic compounds using nano-sized bacterial magnetic particles displaying estrogen receptor

In this study, nano-sized bacterial magnetic particles (BMPs) displaying human estrogen receptor ligand binding domain (ERLBD) on the surface was successfully produced by the magnetic bacterium, Magnetospirillum magneticum AMB-1. Furthermore, a non-isotopic binding assay for estrogenic compounds using the BMPs displaying ERLBD was developed. A BMP membrane-specific protein, Mms16, was used as an anchor molecule to localize ERLBD on the surface of BMPs. ERLBD-BMP complexes were simply extracted by magnetic separation from ruptured AMB-1 transformants and used for the assay based on the competitive binding of alkaline phosphatase conjugated 17β-estradiol (ALP-E2) as a tracer. Dissociation constant of the receptor was 2.3 nM. Inhibition curves were evaluated by the decrease in luminescence intensity resulting from the enzymatic reaction of alkaline phosphatase. The overall simplicity of this receptor binding assay results in a method that can be easily adapted to a high throughput format. Moreover, this method can be integrated into a fully-automated ligand screening system using magnetic separation.     

Sample preparation and current applications of liquid chromatography for the determination of non-structural carbohydrates in plants

This article summarizes the current methods of determination of non-structural carbohydrates (NSCs) in plant samples based on liquid chromatography (LC). NSCs comprise several types of carbohydrates: sugar alcohols (e.g., sorbitol), monosaccharides (e.g., glucose and fructose), disaccharides (e.g., sucrose), oligosaccharides (e.g., raffinose) and polysaccharides [e.g., starch and polyfructans (e.g., inulin)]. NSCs are important in plant metabolism and have to be strictly distinguished from all sorts of structural carbohydrates (e.g., polysaccharide cellulose) that make up the backbone of the plants. Consequently, preservation of structural carbohydrates is a crucial step during sample preparation for NSC determination and is therefore addressed.Sugar alcohols, monosaccharides, disaccharides and those oligosaccharides that are easily soluble in polar solvents can be analyzed directly by high-performance LC. They are also referred to as free carbohydrates (FCs).However, polysaccharides are generally submitted to hydrolyzation into monomers prior to their quantitative analysis. This can be done either chemically, using acids, or enzymatically - both methods are discussed. For identification and quantification of the NSCs after LC separation, the following detectors are used: pulsed amperometry, refractive index, evaporate light scattering and finally, mass spectrometry.     

Analytical techniques for wine analysis: An African perspective; a review

Analytical chemistry is playing an ever-increasingly important role in the global wine industry. Chemical analysis of wine is essential in ensuring product safety and conformity to regulatory laws governing the international market, as well as understanding the fundamental aspects of grape and wine production to improve manufacturing processes. Within this field, advanced instrumental analysis methods have been exploited more extensively in recent years. Important advances in instrumental analytical techniques have also found application in the wine industry. This review aims to highlight the most important developments in the field of instrumental wine and grape analysis in the African context. The focus of this overview is specifically on the application of advanced instrumental techniques, including spectroscopic and chromatographic methods. Recent developments in wine and grape analysis and their application in the African context are highlighted, and future trends are discussed in terms of their potential contribution to the industry.