Setting local rank constraints by orthogonal projections for image resolution analysis: Application to the determination of a low dose pharmaceutical compound

Raman chemical imaging provides chemical and spatial information about pharmaceutical drug product. By using resolution methods on acquired spectra, the objective is to calculate pure spectra and distribution maps of image compounds. With multivariate curve resolution-alternating least squares, constraints are used to improve the performance of the resolution and to decrease the ambiguity linked to the final solution. Non negativity and spatial local rank constraints have been identified as the most powerful constraints to be used.     

Lithium Insertion Mechanism in Iron-Based Oxyfluorides with Anionic Vacancies Probed by PDF Analysis

The mechanism of lithium insertion that occurs in an iron oxyfluoride sample with a hexagonal–tungsten–bronze (HTB)-type structure was investigated by the pair distribution function. This study reveals that upon lithiation, the HTB framework collapses to yield disordered rutile and rock salt phases followed by a conversion reaction of the fluoride phase toward lithium fluoride and nanometer-sized metallic iron. The occurrence of anionic vacancies in the pristine framework was shown to strongly impact the electrochemical activity, that is, the reversible capacity scales with the content of anionic vacancies. Similar to FeOF-type electrodes, upon de-lithiation, a disordered rutile phase forms, showing that the anionic chemistry dictates the atomic arrangement of the re-oxidized phase. Finally, it was shown that the nanoscaling and structural rearrangement induced by the conversion reaction allow the in situ formation of new electrode materials with enhanced electrochemical properties.     

Synthesis and structural characterization of (η5-Dp)Ru(PPh3)2H (Dp = C8H9−, 1,2-dihydropentalenyl)

Transition Metal Chemistry - (η5-Dp)Ru(PPh3)2H (Dp?=?C8H9?, 1,2-dihydropentalenyl) was synthesized in 90% yield by reaction of (η5-Dp)Ru(PPh3)2Cl with sodium formate....     

Influence of the sulfonate countercation on the thermal stability of nafion perfluorosulfonate membranes

We report a strong dependence of the thermal stability of Nafion® perfluorosulfonate ionomer on the nature of the counterion associated with the fixed sulfonate site. These results were obtained using thermal gravimetric analysis on a series of alkali metal and alkyl ammonium cation-exchanged Nafion films. We have found that the temperature of decomposition of Nafion is inversely dependent on the size of the exchanged cation; i.e., Nafion films show improved thermal stability as the size of the counter cation decreases. We attribute this inverse relationship of thermal stability with counterion size to an initial decomposition reaction which is strongly influenced by the strength of the sulfonate-coun-terion interaction. © 1993 John Wiley & Sons, Inc.     

Products of mixed covering arrays of strength two

A covering array CA(N;t,k, v is an N × k array such that every N × t subarray contains all t‐tuples from v symbols at least once, where t is the strength of the array. Covering arrays are used to generate software test suites to cover all t‐sets of component interactions. The particular case when t = 2 (pairwise coverage) has been extensively studied, both to develop combinatorial constructions and to provide effective algorithmic search techniques. In this paper, a simple “cut‐and‐paste” construction is extended to covering arrays in which different columns (factors) admit different numbers of symbols (values); in the process an improved recursive construction for covering arrays with t = 2 is derived. © 2005 Wiley Periodicals, Inc. J Combin Designs 14: 124–138, 2006     

On the Computational Complexity of the Rooted Subtree Prune and Regraft Distance

The graph-theoretic operation of rooted subtree prune and regraft is increasingly being used as a tool for understanding and modelling reticulation events in evolutionary biology. In this paper, we show that computing the rooted subtree prune and regraft distance between two rooted binary phylogenetic trees on the same label set is NP-hard. This resolves a longstanding open problem. Furthermore, we show that this distance is fixed parameter tractable when parameterised by the distance between the two trees.Received March 16, 2004     

Admissible slopes for monotone and convex interpolation

Summary In many applications, interpolation of experimental data exhibiting some geometric property such as nonnegativity, monotonicity or convexity is unacceptable unless the interpolant reflects these characteristics. This paper identifies admissible slopes at data points of variousC ¹ interpolants which ensure a desirable shape. We discuss this question, in turn for the following function classes commonly used for shape preserving interpolations: monotone polynomials,C ¹ monotone piecewise polynomials, convex polynomials, parametric cubic curves and rational functions.