Anisotropic surface chemistry of aspirin crystals

The wettability of the (001), (100), and (011) crystallographic facets of macroscopic aspirin crystals has been experimentally investigated using a sessile drop contact angle (θ) method. θ for a nonpolar liquid was very similar for all three facets, though significant θ differences were observed for three polar probe liquids. The observed hydrophobicity of the (001) and (100) facets is ascribed to a reduced hydrogen bonding potential at these surfaces, whilst the observed hydrophilicity of facet (011) may be attributed to presence of surface carboxylic functionalities as confirmed by X-ray photoelectron spectroscopy (XPS). The dispersive component of the surface free energy (γ) was similar for all three facets (35 ± 2 mJ/m). The total surface energy, γs varied between 46 and 60 mJ/m due to significant variations in the polar/acid-base components of γ for all facets. Surface polarity as determined by γ measurements and XPS data were in good agreement, linking the variations in wettability to the concentration of oxygen containing surface functional groups. In conclusion, the wettability and the surface energy of a crystalline organic solid, such as aspirin, was found to be anisotropic and facet dependant, and in this case, related to the presence of surface carboxylic functionalities. © 2007 Wiley-Liss, Inc. and the American Pharmacists Association.

A hierarchy of phase transitions in optimal neuronal coding:from binary to M-ary discrete optimal codes

We have investigated how optimal coding for neural systems changes with the time available for decoding. Optimization was in terms of maximizing information transmission. We have estimated the parameters for Poisson neurons that optimize Shannon transinformation with the assumption of rate coding. We observed a hierarchy of phase transitions from binary coding, for small decoding times, toward discrete (M-ary) coding with two, three and more quantization levels for larger decoding times. We postulate that the presence of subpopulations with specific neural characteristics could be a signiture of an optimal population coding scheme and we use the mammalian auditory system as an example.

Anisotropic surface energetics and wettability of macroscopic form I paracetamol crystals

Advancing (θA) and receding (θR) contact angles were measured with several probe liquids on the external facets (201), (001), (011), and (110) of macroscopic form I paracetamol crystals as well as the cleaved (internal) facet (010). For the external crystal facets, dispersive surface energies γd calculated from the contact angles were found to be similar (34 ± 1 mJ/m2), while the polar components varied significantly. Cleaving the crystals exposed a more apolar (010) surface with very different surface properties, including γd = 45 ± 1 mJ/m2. The relative surface polarity (γp/γ) of the facets in decreasing order was (001) > (011) > (201) > (110) > (010), which agreed with the fraction of exposed polar hydroxyl groups as determined from C and O 1s X-ray photoelectron spectroscopy (XPS) spectra, and could be correlated with the number of non-hydrogen-bonded hydroxyl groups per unit area present for each crystal facet, based on the known crystal structures. In conclusion, all facets of form I paracetamol crystals examined exhibited anisotropic wetting behavior and surface energetics that correlated to the presence of surface hydroxyl groups.  © 2006 American Chemical Society.

On the Error-Correcting Performance of some Binary and Ternary Linear Codes

In this work, we determine the coset weight spectra of all binary cyclic codes of lengths up to 33, ternary cyclic and negacyclic codes of lengths up to 20 and of some binary linear codes of lengths up to 33 which are distance-optimal, by using some of the algebraic properties of the codes and a computer assisted search. Having these weight spectra the monotony of the function of the undetected error probability after t-error correction P(t)ue (C,p) could be checked with any precision for a linear time. We have used a programm written in Maple to check the monotony of P(t)ue (C,p) for the investigated codes for a finite set of points of p € [0, p/(q-1)] and in this way to determine which of them are not proper.

Some MDS Codes over Gf(64) Connected with the Binary Doubly-Even [72,36,16] Code

* The author is supported by a Return Fellowship from the Alexander von Humboldt Foundation.

Hausdorff Distances for Searching in Binary Text Images

This work has been partially supported by Grant No. DO 02-275, 16.12.2008, Bulgarian NSF, Ministry of Education and Science.

On the Asymptotic Behavior of the Ratio between the Numbers of Binary Primitive and Irreducible Polynomials

This work was presented in part at the 8th International Conference on Finite Fields and Applications Fq^8 , Melbourne, Australia, 9-13 July, 2007.

New Binary Extremal Self-Dual Codes of Lengths 50 and 52

* This work was partially supported by the Bulgarian National Science Fund under Contract No. MM – 503/1995.

New Binary $[70,35,12]$ Self-Dual and Binary $[72,36,12]$ Self-Dual Doubly-Even Codes

∗ This work was supported in part by the Bulgarian NSF under Grant MM-901/99

Some historical extracts relevant to the discovery and application of the diffraction of X-rays by crystals to contribute to the centennial celebration and the International Year of Crystallography

Illustrative extracts from the writings of Paul P. Ewald and of Max von Laue are presented. The latter in turn contains extensive text contributions from William Lawrence Bragg. These selections we have chosen so as to indicate the nature of the discovery of X-ray diffraction from crystals (experiments undertaken by Friedrich, Knipping and von Laue) and its early and prompt application in crystal structure analyses (by William Henry Bragg and William Lawrence Bragg). The platform for these discoveries was provided by a macroscopic physics problem dealt with by Ewald in his doctoral thesis with Arnold Sommerfeld in the Munich Physics Department, which is also where von Laue was based. W.L. Bragg was a student in Cambridge who used Trinity College Cambridge as his address on his early papers; experimental work was done by him in the Cavendish Laboratory, Cambridge, and also with his father, W.H. Bragg, in the Leeds University Physics Department. Of further historical interest is the award of an Honorary DSc (Doctor of Science) degree in 1936 to Max von Laue by the University of Manchester, UK, while William Lawrence Bragg was Langworthy Professor of Physics there. © 2012 Copyright Taylor and Francis Group, LLC.

Linear Classifiers Based on Binary Distributed Representations

Binary distributed representations of vector data (numerical, textual, visual) are investigated in classification tasks. A comparative analysis of results for various methods and tasks using artificial and real-world data is given.

Using Sensitivity as a Method for Ranking the Test Cases Classified by Binary Decision Trees

Usually, data mining projects that are based on decision trees for classifying test cases will use the probabilities provided by these decision trees for ranking classified test cases. We have a need for a better method for ranking test cases that have already been classified by a binary decision tree because these probabilities are not always accurate and reliable enough. A reason for this is that the probability estimates computed by existing decision tree algorithms are always the same for all the different cases in a particular leaf of the decision tree. This is only one reason why the probability estimates given by decision tree algorithms can not be used as an accurate means of deciding if a test case has been correctly classified. Isabelle Alvarez has proposed a new method that could be used to rank the test cases that were classified by a binary decision tree [Alvarez, 2004]. In this paper we will give the results of a comparison of different ranking methods that are based on the probability estimate, the sensitivity of a particular case or both.

Sensitivity and Bias within the Binary Signal Detection Theory, BSDT

Similar to classic Signal Detection Theory (SDT), recent optimal Binary Signal Detection Theory (BSDT) and based on it Neural Network Assembly Memory Model (NNAMM) can successfully reproduce Receiver Operating Characteristic (ROC) curves although BSDT/NNAMM parameters (intensity of cue and neuron threshold) and classic SDT parameters (perception distance and response bias) are essentially different. In present work BSDT/NNAMM optimal likelihood and posterior probabilities are analytically analyzed and used to generate ROCs and modified (posterior) mROCs, optimal overall likelihood and posterior. It is shown that for the description of basic discrimination experiments in psychophysics within the BSDT a ‘neural space’ can be introduced where sensory stimuli as neural codes are represented and decision processes are defined, the BSDT’s isobias curves can simultaneously be interpreted as universal psychometric functions satisfying the Neyman-Pearson objective, the just noticeable difference (jnd) can be defined and interpreted as an atom of experience, and near-neutral values of biases are observers’ natural choice. The uniformity or no-priming hypotheses, concerning the ‘in-mind’ distribution of false-alarm probabilities during ROC or overall probability estimations, is introduced. The BSDT’s and classic SDT’s sensitivity, bias, their ROC and decision spaces are compared.

Biomedical relation extraction:from binary to complex

Biomedical relation extraction aims to uncover high-quality relations from life science literature with high accuracy and efficiency. Early biomedical relation extraction tasks focused on capturing binary relations, such as protein-protein interactions, which are crucial for virtually every process in a living cell. Information about these interactions provides the foundations for new therapeutic approaches. In recent years, more interests have been shifted to the extraction of complex relations such as biomolecular events. While complex relations go beyond binary relations and involve more than two arguments, they might also take another relation as an argument. In the paper, we conduct a thorough survey on the research in biomedical relation extraction. We first present a general framework for biomedical relation extraction and then discuss the approaches proposed for binary and complex relation extraction with focus on the latter since it is a much more difficult task compared to binary relation extraction. Finally, we discuss challenges that we are facing with complex relation extraction and outline possible solutions and future directions.

On Extremal Binary Doubly-Even Self-Dual Codes of Length 88*

In this paper we present 35 new extremal binary self-dual doubly-even codes of length 88. Their inequivalence is established by invariants. Moreover, a construction of a binary self-dual [88, 44, 16] code, having an automorphism of order 21, is given.