Predicting the cell-wall compositions of <Emphasis Type="Italic">Pinus radiata</Emphasis> (radiata pine) wood using ATR and transmission FTIR spectroscopies

Because plant cell walls vary in their polysaccharide compositions and lignin contents, their monosaccharide compositions and lignin contents are often determined, but these analyses are time consuming and laborious. We therefore investigated Fourier transform infrared (FTIR) spectroscopy coupled with partial least squares (PLS) regression analysis as a way of rapidly predicting the monosaccharide compositions and lignin contents of the cell walls of compression wood (CW) and opposite wood (OW) of the gymnosperm Pinus radiata. The effects were investigated of sample moisture content (ambient or dry) and sample particle size (large particles, < 0.422 mm or small particles, < 0.178 mm) of milled wood on attenuated total reflectance (ATR) and transmission FTIR spectra, as well as the PLS-1 models and subsequent predictions. PLS-1 models were built using mixtures of CW and OW as the training set, to provide a linear range of monosaccharide compositions and lignin contents. Models were externally validated by predicting another set of wood mixtures before predicting CW and OW of a separate test set. Most of the monosaccharide amounts in the separate test set were best predicted by ATR spectroscopy of ambient large particles, achieving the lowest standard error values for the monosaccharides arabinose (0.36%), xylose (1.05%), galactose (1.79%), glucose (6.32%), and 4-O-methylglucuronic acid (0.20%). The results show the feasibility of using ATR spectroscopy of ambient large particles for the rapid prediction of monosaccharide compositions and lignin contents of plant cell walls.     

On parallel Branch and Bound frameworks for Global Optimization

Branch and Bound (B&B) algorithms are known to exhibit an irregularity of the search tree. Therefore, developing a parallel approach for this kind of algorithms is a challenge. The efficiency of a B&B algorithm depends on the chosen Branching, Bounding, Selection, Rejection, and Termination rules. The question we investigate is how the chosen platform consisting of programming language, used libraries, or skeletons influences programming effort and algorithm performance. Selection rule and data management structures are usually hidden to programmers for frameworks with a high level of abstraction, as well as the load balancing strategy, when the algorithm is run in parallel. We investigate the question by implementing a multidimensional Global Optimization B&B algorithm with the help of three frameworks with a different level of abstraction (from more to less): Bobpp, Threading Building Blocks (TBB), and a customized Pthread implementation. The following has been found. The Bobpp implementation is easy to code, but exhibits the poorest scalability. On the contrast, the TBB and Pthread implementations scale almost linearly on the used platform. The TBB approach shows a slightly better productivity.     

Stable iterative Lagrange principle in convex programming as a tool for solving unstable problems

A convex programming problem in a Hilbert space with an operator equality constraint and a finite number of functional inequality constraints is considered. All constraints involve parameters. The close relation of the instability of this problem and, hence, the instability of the classical Lagrange principle for it to its regularity properties and the subdifferentiability of the value function in the problem is discussed. An iterative nondifferential Lagrange principle with a stopping rule is proved for the indicated problem. The principle is stable with respect to errors in the initial data and covers the normal, regular, and abnormal cases of the problem and the case where the classical Lagrange principle does not hold. The possibility of using the stable sequential Lagrange principle for directly solving unstable optimization problems is discussed. The capabilities of this principle are illustrated by numerically solving the classical ill-posed problem of finding the normal solution of a Fredholm integral equation of the first kind.     

A splitting algorithm for the wavelet transform of cubic splines on a nonuniform grid

For cubic splines with nonuniform nodes, splitting with respect to the even and odd nodes is used to obtain a wavelet expansion algorithm in the form of the solution to a three-diagonal system of linear algebraic equations for the coefficients. Computations by hand are used to investigate the application of this algorithm for numerical differentiation. The results are illustrated by solving a prediction problem.     

The effect of phosphate group replacement by sulfate groups on the phase formation in the synthesis of hydroxyapatite

Sulfate-substituted hydroxyapatite materials with a degree of substitution of up to 20 mol % (Ca₁₀(PO₄)_{(6 – 0.06x)}(SO₄)_0.09x (OH)₂, x = 0, 0.1, 0.5, 1, 5, 10, and 20) were synthesized. For substitutions of 0, 0.1, 0.5, and 1 mol %, a single-phase material with the apatite structure is formed. On further increase in the concentration of SO₄ ^2? groups up to 20 mol %, a second phase, CaSO₄, is formed; the amount of this phase increases for higher degrees of substitution. The unit cell parameters of hydroxyapatite-based materials change slightly upon the replacement of phosphate groups by sulfate groups: the parameter a tends to increase, while c tends to decrease. The introduction of sulfate groups results in decreasing particle size.     

Symmetrical triindole as a central unit in the fluorene-containing polyphenol assembly

A new strategy was proposed for the synthesis of fluorene-containing indole polyphenols, based on the Suzuki–Miyaura reaction of hexabrominated symmetric indole trimer with the monoboryl N,N'-di[9,9'-bis(3',5'-dimethoxybenzyl)fluoren-2'-yl]aniline derivative and subsequent chemical transformations. The prepared compound was applicable for the development of a promising positive resist for electron-beam nanolithography capable of forming patterns with a 12 nm resolution.