Machine learning-based rock characterisation models for rotary-percussive drilling

Nonlinear Dynamics - Vibro-impact drilling has shown huge potential of delivering better rate of penetration, improved tools lifespan and better borehole stability. However, being resonantly...     

Scaffold topologies. 2. Analysis of chemical databases

We have systematically enumerated graph representations of scaffold topologies for up to eight-ring molecules and four-valence atoms, thus providing coverage of the lower portion of the chemical space of small molecules (Pollock et al. J. Chem. Inf. Model., this issue). Here, we examine scaffold topology distributions for several databases: ChemNavigator and PubChem for commercially available chemicals, the Dictionary of Natural Products, a set of 2742 launched drugs, WOMBAT, a database of medicinal chemistry compounds, and two subsets of PubChem, "actives" and DSSTox comprising toxic substances. We also examined a virtual database of exhaustively enumerated small organic molecules, GDB (Fink et al. Angew. Chem., Int. Ed. 2005, 44, 1504-1508), and we contrast the scaffold topology distribution from these collections to the complete coverage of up to eight-ring molecules. For reasons related, perhaps, to synthetic accessibility and complexity, scaffolds exhibiting six rings or more are poorly represented. Among all collections examined, PubChem has the greatest scaffold topological diversity, whereas GDB is the most limited. More than 50% of all entries (13 000 000+ actual and 13 000 000+ virtual compounds) exhibit only eight distinct topologies, one of which is the nonscaffold topology that represents all treelike structures. However, most of the topologies are represented by a single or very small number of examples. Within topologies, we found that three-way scaffold connections (3-nodes) are much more frequent compared to four-way (4-node) connections. Fused rings have a slightly higher frequency in biologically oriented databases. Scaffold topologies can be the first step toward an efficient coarse-grained classification scheme of the molecules found in chemical databases.     

Using multiobjective mathematical programming to link national competitiveness,productivity, and innovation

Innovation-driven competitiveness is critical for a country’s long run economic performance in today’s knowledge-based global economy. Although several alternative measures of innovation, productivity, and competitiveness have been proposed, these concepts are inherently linked and this justifies the necessity of studying them in an integrated way, giving emphasis on their potential interrelations. This paper proposes a methodological measurement framework based on multiobjective mathematical programming in order to study the linkage among national innovation, productivity, and competitiveness and discover potential performance patterns. The model is applied in a set of European countries for the period 1998–2008. The empirical results reveal important gaps and show that innovativeness, income, and geographic area significantly affect national performances.     

Structural characterisation by ESI-MS of feruloylated arabino-oligosaccharides synthesised by chemoenzymatic esterification

The chemoenzymatic synthesis of feruloylated arabino-oligosaccharides has been achieved, using a feruloyl esterase type C from Sporotrichum thermophile (StFaeC).The structure of the feruloylated products was confirmed by ESI-MS(n).     

Ab initio characterization of (CH3IO3) isomers and the CH3O2 + IO reaction pathways

The geometries, harmonic vibrational frequencies, relative energetics, and enthalpies of formation of (CH(3)IO(3)) isomers and the reaction CH(3)O(2) + IO have been investigated using quantum mechanical methods. Optimization has been performed at the MP2 level of theory, using all electron and effective core potential, ECP, computational techniques. The relative energetics has been studied by single-point calculations at the CCSD(T) level. Methyl iodate, CH(3)OIO(2), is found to be the lowest-energy isomer showing particular stabilization. The two nascent association minima, CH(3)OOOI and CH(3)OOIO, show similar stabilities, and they are considerably higher located than CH(3)OIO(2). Interisomerization barriers have been determined, along with the transition states involved in various pathways of the reaction CH(3)O(2) + IO.     

Polymer nanocomposites using zinc aluminum and magnesium aluminum oleate layered double hydroxides: Effects of the polymeric compatibilizer and of composition on the thermal and fire properties of PP/LDH nanocomposites

A series of five oleate-containing layered double hydroxides with varied ratios of zinc to magnesium, i.e., with the general formula Zn_2−yMg_yAl(OH)₆ [CH₃(CH₂)₇CHCH(CH₂)₇COO]·nH₂O, were synthesized and used to prepare nanocomposites of polypropylene (PP). The nanomaterials were characterized by elemental analysis, attenuated total reflection-infrared spectroscopy (ATR-IR), X-ray diffraction (XRD) and thermogravimetric analysis (TGA), while the composites were characterized by XRD, TGA, transmission electron microscopy (TEM) and cone calorimetry. The zinc-containing LDH showed better dispersion in the polymer at the micrometer level than did the magnesium-containing LDH while both are equally well-dispersed at the nanometer level. The magnesium-containing composites led to more thermally stable systems in TGA experiments, while the zinc systems gave greater reductions in heat release rate during combustion. Dispersion was also affected by the amount of PP-g-MA which was present. More PP-g-MA gave better dispersion and a significantly reduced peak heat release rate, i.e., enhanced fire performance.     

On the Fourier spectrum of symmetric Boolean functions

We study the following questionWhat is the smallest t such that every symmetric boolean function on κ variables (which is not a constant or a parity function), has a non-zero Fourier coefficient of order at least 1 and at most t?We exclude the constant functions for which there is no such t and the parity functions for which t has to be κ. Let τ (κ) be the smallest such t. Our main result is that for large κ, τ (κ)≤4κ/logκ.The motivation for our work is to understand the complexity of learning symmetric juntas. A κ-junta is a boolean function of n variables that depends only on an unknown subset of κ variables. A symmetric κ-junta is a junta that is symmetric in the variables it depends on. Our result implies an algorithm to learn the class of symmetric κ-juntas, in the uniform PAC learning model, in time n ^o(κ) . This improves on a result of Mossel, O’Donnell and Servedio in [16], who show that symmetric κ-juntas can be learned in time n ^2κ/3.     

Chromatically dispersed interferometry with wavelet analysis

A new white-light interferometry point sensor utilizing a chromatically dispersed depth detection field is addressed. Monitoring the interference in the optical frequency domain allows for microscopic height detection without the necessity of a mechanical axial scan. The problem of limited dynamic range in previously reported spectral interferometric schemes is solved by forming a high-contrast interference window due to the chromatically dispersed focusing of the detection field. In a proof-of-principle experiment, the position of a reflecting object could be retrieved with a focus of 0.8 NA over an axial range of 30 microm by analyzing the phase of the emerging interference wavelets.     

MRI of blood volume with superparamagnetic iron in choroidal melanoma treated with thermotherapy

Functional magnetic resonance imaging (MRI) with a new intravascular contrast agent, monocrystalline iron oxide nanoparticles (MION), was applied to assess the effect of transpupillary thermotherapy in a rabbit model of choroidal melanoma. 3D-spoiled gradient recalled sequences were used for quantitative assessment of blood volume. The MRI-parameters were 5/22/35 degrees (time of repetition (TR)/echo delay (TE)/flip angle (FA)) for T(1)- and 50/61/10 degrees for T(2)-weighted sequences. Images were collected before and at different times after MION injection. In all untreated tissues studied, MION reduced the T(2)-weighted signal intensity within 0.5 h and at 24 h (all p <== 0.012), whereas no significant changes were detected in treated tumors. T(1)-weighted images also revealed differences of MION-related signal changes between treated tumors and other tissues, yet at lower sensitivity and specificity than T(2). The change of T(2)-weighted MRI signal caused by intravascular MION allows early distinction of laser-treated experimental melanomas from untreated tissues. Further study is necessary to determine whether MRI can localize areas of tumor regrowth within tumors treated incompletely.