Multiblock redundancy analysis: interpretation tools and application in epidemiology

For the purpose of exploring and modeling the relationships between a dataset Y and several datasets () measured on the same individuals, multiblock Partial Least Squares is a regression technique which is widely used, particularly in process monitoring, chemometrics and sensometrics. In the same vein, a new multiblock method, called multiblock Redundancy Analysis, is proposed. It is introduced by maximizing a criterion that reflects the objectives to be addressed. The solution of this maximization problem is directly derived from the eigenanalysis of a matrix. In addition, this method is related to other multiblock methods. Multiblock modeling methods provide to the user a large spectrum of interpretation indices for the investigation of the relationships among variables and among datasets. They are related to the criterion to maximize and therefore directly derived from the maximization problem under consideration. The interest of multiblock Redundancy Analysis and the associated interpretation tools are illustrated using a dataset in the field of veterinary epidemiology. Copyright © 2011 John Wiley & Sons, Ltd.     

Al(H_2PO_4)_3 as an Efficient and Reusable Catalyst for One-pot Three-component Synthesis of α-Amino Phosphonates under Solvent-free Conditions

Synthesis of α‐amino phosphonates is described under solvent‐free conditions at 100°C from reaction between aldehydes and amines in the presence of trialkyl phosphites using Al(H₂PO₄)₃ as an efficient and reusable heterogeneous catalyst. The advantages of this procedure are short reaction time, flexibility and having high to excellent yields.     

An efficient synthesis of 2,2′-arylmethylene bis-(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) and 1,8-dioxooctahydroxanthenes using ZnO and ZnO-acetyl chloride

<正>2,2'-Arylmethylene bis(3-hydroxy-5,5-dimethyl-2-cyclohexene-1-one) 4l-s produced from reaction between dimedone with various aldehydes in acetonitrile using ZnO as a catalyst;whereas in the presence of ZnO-acetyl chloride catalysts the reaction is limited to give only 1,8-dioxo-octahydroxanthenes 3a-k in very good yields.     

Substituted pyridopyrimidinones. Part 5. Behavior of 2-hydroxy-4-oxo-4<Emphasis Type="Italic">H</Emphasis>-pyrido[1,2-<Emphasis Type="Italic">α</Emphasis>]pyrimidine-3-carbaldehyde in nucleophilic condensation reactions

Reactivity of 2-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde (I) towards N- and C-nucleophiles was described. A series of new enaminones II–III, Schiff’s base IV, and hydrazinomethylenediketones V–VIII and X were prepared in good yields. Cyclization of compounds X was achieved by an action of acetic acid to give pyrazolo[3,4-d]pyrido[1,2-a]pyrimidines XI. Base catalyzed Knoevenagel condensation of aldehyde I with some active methyl and methylene compounds led to a series of chalcone-like derivatives XII, XV, XVII, XX, XXIII, XXV, XXVII, XXIX, XXXI, XXXII, and XXXV, in fair yields. Cyclization of enones XII, XV, and XX with hydrazine gave novel heterocyclyl substituted pyrazoles XIII, XVII, and XXI, respectively. Pyrano[2,3-d]pyrido[1,2-a]pyrimidine-2,5-diones XXXIII, XXXIV, and XXXVI derivatives were obtained via cyclization of their respective enone derivatives.     

Synthesis of Novel Polycyclic Indole‐Annulated Thiopyranocoumarin Derivatives via Domino Knoevenagel–Hetero‐Diels–Alder Reaction in Aqueous Media

An efficient synthesis of polycyclic indole derivatives is achieved via domino Knoevenagel–hetero‐Diels–Alder reaction of O‐acrylated salicylaldehyde derivatives with dihydroindole‐2‐thiones in H₂O as solvent. The products are formed in good‐to‐excellent yields with high regio‐ and stereoselectivity.     

Site-selective and regioselective Diels–Alder reaction of allenyl aryl ethers

Abstract  

The site-selectivity and regioselectivity of Diels–Alder reactions of allenyl aryl ethers with cyclopentadiene and acrolein were studied. While cyclopentadiene (as an electron-rich diene) only reacted with the external double bond of allenyl aryl ethers to provide the site-selective normal electron demand Diels–Alder cycloadducts, acrolein (as an electron-deficient diene) reacted with the C₁–C₂ π bond of allenyl aryl ethers to provide the site- and regioselective hetero-Diels–Alder cycloadducts as exclusive products.     

Kinetics of the M-Intermediate in the Photocycle of Bacteriorhodopsin upon Chemical Modification with Surfactants

The spectroscopic and kinetic studies of the interaction between bacteriorhodopsin in the M-intermediate and several surfactants (cetyl trimethyl ammonium bromide, dodecyl trimethyl ammonium bromide, diethylene glycol mono-n-hexyl ether, ethylene glycol mono-n-hexyl ether, sodium 1-decanesulfonate and sodium 1-heptanesulfonate) have been investigated using steady-state UV–VIS spectrometry and time-resolved absorption techniques. The steady-state spectral results show that bR retains its trimeric state. Time-resolved observations indicate that the rate of deprotonation of the protonated Schiff base increases in the presence of the cationic surfactants, whereas insignificant changes are observed in the neutral or anionic surfactants. The rate of the reprotonation of the Schiff base in the transition M → N is accelerated in anionic and neutral surfactants, but is decelerated in the presence of the cationic surfactants. Surfactants with a longer hydrocarbon tail have a greater effect on the kinetics when compared with surfactants having shorter hydrocarbon tails. The opposite effect is observed when the hydrophilic head of the surfactants contains opposite charges. These distinct kinetics are discussed in terms of the difference in the modified surface hydrophilicity of the bR and the possible protein configurational changes upon surfactant treatments.     

Simultaneous microemulsion liquid chromatographic analysis of fat-soluble vitamins in pharmaceutical formulations: Optimization using genetic algorithm

An environmentally benign and simple method has been proposed for separation and determination of fat-soluble vitamins using isocratic microemulsion liquid chromatography. Optimization of parameters affecting the separation selectivity and efficiency including surfactant concentration, percent of cosurfactant (1-butanol), and percent of organic oily solvent (diethyl ether), temperature and pH were performed simultaneously using genetic algorithm method. A new software package, MLR-GA, was developed for this purpose. The results indicated that 73.6 mM sodium dodecyl sulfate, 13.64% (v/v) 1-butanol, 0.48% (v/v) diethyl ether, column temperature of 32.5 °C and 0.02 M phosphate buffer of pH 6.99 are the best conditions for separation of fat-soluble vitamins. At the optimized conditions, the calibration plots for the vitamins were obtained and detection limits (1.06–3.69 μg mL⁻¹), accuracy (recoveries > 94.3), precision (RSD < 3.96) and linearity (0.01–10 mg mL⁻¹) were estimated. Finally, the amount of vitamins in multivitamin syrup and a sample of fish oil capsule were determined. The results showed a good agreement with those reported by manufactures.     

Enhancement of Kerr nonlinearity at long wavelength in a quantum dot nanostructure

The giant Kerr nonlinearity with reduced linear and nonlinear absorption in a four-level quantum dot by employing the tunnel coupling is investigated. It is shown that by enhancement of tunnel coupling value the Kerr nonlinearity increases and at the same time linear and nonlinear absorption reduces at the long wavelength which is very important for communicational applications. Enhanced of Kerr nonlinearity in a double quantum dots is investigated. It is found that the electron tunneling has an essential role to reducing the linear absorption and increasing the Kerr nonlinearity at long wavelength.     

Synthesis of 5-aryl-1,3-dimethyl-6-(alkyl- or aryl-amino) furo [2,3-d]pyrimidine derivatives by reaction between isocyanides and pyridinecarbaldehydes in the presence of 1,3-dimethylbarbituric acid

5-Aryl-6-(alkyl- or aryl-amino)-1,3-dimethylfuro [2,3-d]pyrimidine derivatives were obtained by in situ reaction alkyl or aryl isocyanides and pyridinecarbaldehyde derivatives in the presence of 1,3-dimethylbarbituric acid in dichloromethane without any prior activation or modifications.