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Sample records for am1 calculated descriptors

  1. Genetic Functional Algorithm Prediction of Toxicity of some Polychlorinated Dioxins using DFT and Semi-empirical Calculated Molecular Descriptors

    Directory of Open Access Journals (Sweden)

    Hassan Samuel

    2016-03-01

    Full Text Available A set of twenty five compounds of polyhalogenated dioxins with toxicity data in EC50 was subjected to quantitative structure activity relationship studies using Material Studio software 7.0. Large number of molecular descriptors was calculated from the level of theory DFT (BLYP/6-31G* and semi-empirical (AM1 using the softwares Spartan 14v1.1.2 and PaDel descriptor. The correlation between the toxicities and the DFT and semi-empirical calculated descriptors was examined. Genetic Function Approximation (GFA technique was used to generate ten QSAR models for each of the two level of theory, out of these models the one with the highest statistical significance was selected as the best for the two methods. DFT (R2 = 0.9516, R2 adj = 0.9389, R2 cv = 0.9091, LOF = 0.5882, significance of regression F-value = 74.8019 and Semi-empirical (R2 = 0.96803, R2 adj = 0.9596, R2 cv = 0.9518, LOF = 0.3877, significance of regression F-value = 115.0703. These descriptors were found to be responsible for the toxicities of polyhalogenated dioxins. DFT (BCUTc-1h, VP-3, SssssGe, 0ETA_dAlpha_B and ETA_BetaP and semi-empirical (EHOMO, SP-7, ETA_Shape_P, ETA_EtaP_L and GRAV-4. From the comparison of the models generated using DFT and semi-empirical and based on their statistical parameters, semi-empirical (AM1 has slightly better predictive power than DFT (BLYP/6-31G*.

  2. Comparison of electrostatic potential around proteins calculated from Amber and AM1 charges: application to mutants of prion protein

    Science.gov (United States)

    Zuegg, Johannes; Bliznyuk, Andrey A.; Gready, Jill E.

    On the basis of arguments of complementary fit of shape and charge polarity or hydrophobicity, molecular electrostatic potentials (MEPs) around proteins are commonly used to deduce likely sites for interaction with ligands or other proteins, including for variations such as mutations. But protein MEPs calculated classically from fixed force field descriptions, including those with implicit solvent models such as in Delphi, do not allow for repolarization of protein residues within the protein system; hence, their representations are likely to be variably inaccurate. Linear-scaling methods now allow calculation of MEPs quantum mechanically for systems as large as proteins, and can account for polarization explicitly. Here we compare MEPs derived from AM1 charge distributions calculated by Mopac2000 with those from the classical Amber force field. Our models are mutants of prion protein (PrP), a protein with an unusually high number of charged residues. The results demonstrate that static point charges, as used in most current force fields, cannot reproduce the MEP of macromolecules. Also, it is not sufficient to account for the influence of nearby atoms connected by chemical bonds; the influence of nearby atoms in space is at least as important. Thus, further progress in the accuracy and wider applicability of force fields requires proper accounting for polarization. Mopac2000 calculations can provide the necessary data for checking new force fields and/or parameter fitting.

  3. Correlation between calculated molecular descriptors of excipient amino acids and experimentally observed thermal stability of lysozyme

    DEFF Research Database (Denmark)

    Meng-Lund, Helena; Friis, Natascha; van de Weert, Marco

    2017-01-01

    A quantitative structure-property relationship (QSPR) between protein stability and the physicochemical properties of excipients was investigated to enable a more rational choice of stabilizing excipients than prior knowledge. The thermal transition temperature and aggregation time were determined...... analysis was applied to correlate the descriptors with the experimental results. It was possible to identify descriptors, i.e. amino acids properties, with a positive influence on either transition temperature or aggregation onset time, or both. A high number of hydrogen bond acceptor moieties was the most....... The QSPR shows good correlation between calculated molecular descriptors and the measured stabilizing effect of amino acids on lysozyme....

  4. CALCULATION OF COEFFICIENT OF SHARING OCTANOL-WATER OF ORGANIC COMPOUNDS USING MOLECULAR DESCRIPTORS

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    B. Souyei

    2010-12-01

    Full Text Available A quantitative structure-property relationship (QSPR study is carried out to develop correlations that relate the molecular structures of organic compounds to their Octanol- Water partition coefficients, Kow , using molecular descriptors. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate Kow. Such calculation gives us a model that gives results in remarkable correlation with the descriptors of blocks fragments of the atom-centered and functional groups (R2 = 0.949, δ = 0477 (R2 = 0.926,δ = 0,548 respectively.

  5. CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles.

    Science.gov (United States)

    Glossman-Mitnik, Daniel

    2006-12-01

    The results of the calculation of several molecular descriptors of isomeric thiadiazoles through the CBS-QB3 model chemistry are presented in this work. The results could be useful in quantitative structure-activity relationship (QSAR) or quantitative structure-property relationship (QSPR) studies of derivatives of the nitrogen-containing analogs of thiophene.

  6. Artificial neural network prediction of the psychometric activities of phenylalkylamines using DFT-calculated molecular descriptors

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    MINA HAGHDADI

    2010-10-01

    Full Text Available In the present work, a quantitative structure–activity relationship (QSAR method was used to predict the psychometric activity values (as mescaline unit, log MU of 48 phenylalkylamine derivatives from their density functional theory (DFT calculated molecular descriptors and an artificial neural network (ANN. In the first step, the molecular descriptors were obtained by DFT calculation at the 6-311G level of theory. Then the stepwise multiple linear regression method was employed to screen the descriptor spaces. In the next step, an artificial neural network and multiple linear regressions (MLR models were developed to construct nonlinear and linear QSAR models, respectively. The standard errors in the prediction of log MU by the MLR model were 0.398, 0.443 and 0.427 for training, internal and external test sets, respectively, while these values for the ANN model were 0.132, 0.197 and 0.202, respectively. The obtained results show the applicability of QSAR approaches by using ANN techniques in prediction of log MU of phenylalkylamine derivatives from their DFT-calculated molecular descriptors.

  7. Predicting optimal finite field strengths for calculating the first and second hyperpolarizabilities using simple molecular descriptors

    Science.gov (United States)

    Mohammed, Ahmed A. K.; Limacher, Peter A.; Ayers, Paul W.

    2017-08-01

    The finite field method was used to calculate the static first and second hyperpolarizabilities (β and γ) for organic molecules. The dependence of β and γ on the applied electric field strength was investigated and used to determine the optimal field strength for each individual molecule. For γ, we designed a protocol that uses the maximum atomic distance within the molecule along the direction of the applied field to estimate optimal field strengths. However, β is nearly independent of the descriptors we considered, and largely depends on the composition (e.g., the presence of certain functional groups) of the molecule.

  8. Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals

    Science.gov (United States)

    Frau, Juan; Glossman-Mitnik, Daniel

    2017-01-01

    Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performed with those obtained through ΔSCF results. Moreover, the active sites for nucleophilic and electrophilic attacks have been identified through Fukui function indices, the dual descriptor Δf(r) and the electrophilic and nucleophilic Parr functions. The results could be of interest as a starting point for the study of large peptides where the calculation of the radical cation and anion of each system may be computationally harder and costly. PMID:28361050

  9. Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals.

    Science.gov (United States)

    Frau, Juan; Glossman-Mitnik, Daniel

    2017-01-01

    Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performed with those obtained through ΔSCF results. Moreover, the active sites for nucleophilic and electrophilic attacks have been identified through Fukui function indices, the dual descriptor Δf(r) and the electrophilic and nucleophilic Parr functions. The results could be of interest as a starting point for the study of large peptides where the calculation of the radical cation and anion of each system may be computationally harder and costly.

  10. Application of two methods of calculation of solvation descriptor L to estimate C5 -C7 alkenes retention.

    Science.gov (United States)

    Jirkal, Štěpán; Ševčík, Jiří G K

    2015-07-01

    The solvation descriptor L for 59 isomers of all C5 -C7 alkenes was calculated using two methods based on additive contributions of particular fragments in the molecule by the method of Havelec and Ševčík and the method of Platts and Butina. These descriptors were used to estimate the gas chromatography retention of alkenes on squalane and polydimethylsiloxane stationary phases. The retention was described better by the Platts-Butina method. Modification of the Havelec-Ševčík method by omitting the contribution for interaction of the cis isomers led to a substantial improvement in the estimation ability of the model. The modified Havelec-Ševčík method was found to be preferable for estimation of the descriptor L compared to the Platts-Butina method. A more comprehensive description of the retention of alkenes was achieved by inclusion of an additional descriptor E. This model with the descriptors L and E yielded better estimation for alkenes compared to the model with a single descriptor.

  11. Effect of number of probes and their orientation on the calculation of several compressor face distortion descriptors

    Science.gov (United States)

    Stoll, F.; Tremback, J. W.; Arnaiz, H. H.

    1979-01-01

    A study was performed to determine the effects of the number and position of total pressure probes on the calculation of five compressor face distortion descriptors. This study used three sets of 320 steady state total pressure measurements that were obtained with a special rotating rake apparatus in wind tunnel tests of a mixed-compression inlet. The inlet was a one third scale model of the inlet on a YF-12 airplane, and it was tested in the wind tunnel at representative flight conditions at Mach numbers above 2.0. The study shows that large errors resulted in the calculation of the distortion descriptors even with a number of probes that were considered adequate in the past. There were errors as large as 30 and -50 percent in several distortion descriptors for a configuration consisting of eight rakes with five equal-area-weighted probes on each rake.

  12. Correlating toxicological effects of ionic liquids on Daphnia magna with in silico calculated linear free energy relationship descriptors.

    Science.gov (United States)

    Cho, Chul-Woong; Yun, Yeoung-Sang

    2016-06-01

    In silico prediction model for toxicological effects of ionic liquids (ILs) is useful to understand ILs' toxicological interactions and to design environmentally benign IL structures. Actually, it is essential since the types of ILs are extremely numerous. Accordingly, prediction models were developed in this study. For the modelling, well-defined linear free energy relationship (LFER) descriptors - i.e. excess molar refraction (E), dipolarity/polarizability (S), H-bonding acidity (A), H-bonding basicity (B), McGowan volume (V), cation interaction (J(+)) and anion interaction (J(-)) - were in silico calculated using density functional theory and conductor-like screening model. These descriptors were then correlated with the toxicological values of ILs to Daphnia magna. First, a model established by Hoover et al. (2007) using measured LFER descriptors of 97 neutral compounds was applied to the prediction of ILs' toxicity. As expected, the model by Hoover et al. (2007) needs to be amended for ILs. To that end, the difference in toxicological interactions between neutral compounds and ILs was addressed by additional single J(+) or five LFER descriptors of cation i.e. Ec, Sc, Bc, Vc, and J(+). Secondly, a prediction model for only ILs was developed by using the three LFER descriptors Ec, Bc, and J(+). The model had a reasonable predictability and robustness of R(2) = 0.880 for the training set, 0.848 for the test set, and 0.867 for the overall set. The established models can be used to design environmentally benign IL structures and to reduce labour, danger, time, and materials compared to the experiment-based study.

  13. Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives

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    Jambalsuren Bayarmaa

    2008-06-01

    Full Text Available Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value. This accurate methodology, developed with adequate mathematical and computational tools, leads to a faster, cheaper and more comprehensive design of new products, reducing the experimental synthesis and testing on animals. Preparation of the QSAR models of artemisinin derivatives was carried out by the genetic function algorithm (GFA method for 91 molecules. The results show some relationships to the observed antimalarial activities of the artemisinin derivatives. The most statistically signi fi cant regression equation obtained from the fi nal GFA relates to two molecular descriptors.

  14. Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.

    Science.gov (United States)

    García-Jacas, César R; Aguilera-Mendoza, Longendri; González-Pérez, Reisel; Marrero-Ponce, Yovani; Acevedo-Martínez, Liesner; Barigye, Stephen J; Avdeenko, Tatiana

    2015-01-01

    The present report introduces a novel module of the QuBiLS-MIDAS software for the distributed computation of the 3D Multi-Linear algebraic molecular indices. The main motivation for developing this module is to deal with the computational complexity experienced during the calculation of the descriptors over large datasets. To accomplish this task, a multi-server computing platform named T-arenal was developed, which is suited for institutions with many workstations interconnected through a local network and without resources particularly destined for computation tasks. This new system was deployed in 337 workstations and it was perfectly integrated with the QuBiLS-MIDAS software. To illustrate the usability of the T-arenal platform, performance tests over a dataset comprised of 15 000 compounds are carried out, yielding a 52 and 60 fold reduction in the sequential processing time for the 2-Linear and 3-Linear indices, respectively. Therefore, it can be stated that the T-arenal based distribution of computation tasks constitutes a suitable strategy for performing high-throughput calculations of 3D Multi-Linear descriptors over thousands of chemical structures for posterior QSAR and/or ADME-Tox studies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  15. Numerical simulation of AM1 microstructure

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    Rougier Luc

    2014-01-01

    Full Text Available A modelling approach is developed for the description of microstructure formation in the industrial AM1 Ni-base superalloy. Solidification and homogenization simulations are first carried out using a microsegregation model, before using the local compositions as an input for precipitation calculations, in order to characterize the influence of segregation on precipitation. First, the precipitation model was validated by comparing simulated and measured evolutions of the average precipitate radius during isothermal heat treatments at 1100 ∘C and 1210 ∘C. The chained microsegregation and precipitation simulations indicate that the global sequences of precipitation events remains are qualitatively the same at the different locations in the microstructure, but the growth and dissolution kinetics are strongly influenced by the local compositions. Local supersaturations have a larger effect on the average radius of the precipitates than certain stages of the precipitation heat treatment.

  16. Module descriptor

    DEFF Research Database (Denmark)

    Vincenti, Gordon; Klausen, Bodil; Kjær Jensen, Jesper

    2016-01-01

    The Module Descriptor including a Teacher’s Guide explains and describes how to work innovatively and co-creatively with wicked problems and young people. The descriptor shows how interested educators and lecturers in Europe can copy the lessons of the Erasmus+ project HIP when teaching their own...... students how to include marginalized young people and practitioners in the education of future social workers and social educators....

  17. Module descriptor

    DEFF Research Database (Denmark)

    Vincenti, Gordon; Klausen, Bodil; Kjær Jensen, Jesper

    2016-01-01

    The Module Descriptor including a Teacher’s Guide explains and describes how to work innovatively and co-creatively with wicked problems and young people. The descriptor shows how interested educators and lecturers in Europe can copy the lessons of the Erasmus+ project HIP when teaching their own...... students how to include marginalized young people and practitioners in the education of future social workers and social educators....

  18. Carboplatin dose calculation in lung cancer patients with low serum creatinine concentrations using CKD-EPI and Cockcroft-Gault with different weight descriptors.

    Science.gov (United States)

    Kaag, Dieter

    2013-01-01

    Carboplatin dosing using the Calvert and Cockcroft-Gault formulae in patients with low serum creatinine levels is discussed controversially. We conducted a retrospective analysis applying the CKD-EPI formula and the alternate size descriptors adjusted body weight and predicted normal weight in the Cockcroft-Gault equation for calculating the carboplatin dose. Data were collected retrospectively from 128 lung cancer patients with serum creatinine obese patients they were superior in reducing mean overdose from 24% to roughly 15% (predicted normal weight, CKD-EPI) and 10% (adjusted body weight) and from 25% to 9%, 8% and 4%, respectively. Best performed the combination of Cockcroft-Gault with adjusted body weight. The results show that application of the alternate size descriptor adjusted body weight in the Cockcroft-Gault equation can improve dosing accuracy especially in overweight and obese patients with low serum creatinine levels. Copyright © 2012 Elsevier Ireland Ltd. All rights reserved.

  19. Separability of local reactivity descriptors

    Indian Academy of Sciences (India)

    Akhilesh Tanwar; Sourav Pal

    2005-09-01

    The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the dimer of BH3NH3.

  20. New quantitative structure-fragmentation relationship strategy for chemical structure identification using the calculated enthalpy of formation as a descriptor for the fragments produced in electron ionization mass spectrometry: a case study with tetrachlorinated biphenyls.

    Science.gov (United States)

    Dinca, Nicolae; Dragan, Simona; Dinca, Mihael; Sisu, Eugen; Covaci, Adrian

    2014-05-20

    Differential mass spectrometry correlated with quantum chemical calculations (QCC-ΔMS) has been shown to be an efficient tool for the chemical structure identification (CSI) of isomers with similar mass spectra. For this type of analysis, we report here a new strategy based on ordering (ORD), linear correlation (LCOR) algorithms, and their coupling, to filter the most probable structures corresponding to similar mass spectra belonging to a group with dozens of isomers (e.g., tetrachlorinated biphenyls, TeCBs). This strategy quantifies and compares the values of enthalpies of formation (Δ(f)H) obtained by QCC for some isobaric ions from the electron ionization (EI)-MS mass spectra, to the corresponding relative intensities. The result of CSI is provided in the form of lists of decreasing probabilities calculated for all the position-isomeric structures using the specialized software package CSI-Diff-MS Analysis 3.1.1. The simulation of CSI with ORD, LCOR, and their coupling of six TeCBs (IUPAC no. 44, 46, 52, 66, 74, and 77) has allowed us to find the best semiempirical molecular-orbital methods for several of their common isobaric fragments. The study of algorithms and strategy for the entire group of TeCBs (42 isomers) was made with one of the optimal variants for the computation of Δ(f)H using semiempirical molecular orbital methods of HyperChem: AM1 for M(+•) and [M - 4Cl](+•) ions and RM1 for [M - Cl](+) and [M - 2Cl](+•). The analytical performance of ORD, LCOR, and their coupling resulted from the CSI simulation of an analyte of known structure, using a decreasing number of isomeric standards, s = 5, 4, 3, and 2. Compared with the results obtained by a classical library search for TeCB isomers, the novel strategies of assigning structures of isomers with very similar mass spectra based on ORD, LCOR, and their coupling were much more efficient, because they provide the correct structure at the top of the probability list. Databases used in these CSI

  1. QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds

    DEFF Research Database (Denmark)

    Dyekjær, Jane Dannow; Rasmussen, Kjeld; Jonsdottir, Svava Osk

    2002-01-01

    Values for nine descriptors for QSPR (quantitative structure-property relationships) modeling of physical properties of 96 alkanes, alcohols, ethers, diols, triols and cyclic alkanes and alcohols in conjunction with the program Codessa are presented. The descriptors are Boltzmann-averaged by sele...... der Waals energies and the molecular polarizabilities, which correlate very well with boiling points. Five more simple descriptors that only depend on the molecular constitutional formula are also discussed briefly....

  2. OCWLGI descriptors: theory and praxis.

    Science.gov (United States)

    Toropov, Andrey A; Toropova, Alla P; Benfenati, Emilio; Gini, Giuseppina

    2013-06-01

    The aim of this review is description of the logic and evolution of optimal descriptors OCWLGI calculated with the molecular graph and the demonstration of their ability as tools for the modeling of biological and physicochemical parameters of chemical compounds. The ability of optimal descriptors calculated with hydrogen suppressed graph (HSG), hydrogen filled graph (HFG) and graph of atomic orbitals (GAO) is demonstrated as a collection of quantitative structure-property relationships (QSPR) and quantitative structure-activity relationships (QSAR) for properties and endpoints available from the literature. The Monte Carlo method optimization of the correlation weights of local and global invariants (OCWLGI) of molecular graphs is used as the principle for building up descriptors which are discussed in this article. The statistical quality of the QSPR and QSAR models for physicochemical and biological properties which were obtained with the optimal descriptors are reasonably high.

  3. Predicting partitioning of volatile organic compounds from air into plant cuticular matrix by quantum chemical descriptors

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    Based on theoretical linear solvation energy relationship and quantum chemical descriptors computed by AM1 Hamiltonian, a new model is developed to predict the partitioning of some volatile organic compounds between the plant cuticular matrix and air.

  4. Ant colony optimization as a descriptor selection in QSPR modeling: Estimation of the λmax of anthraquinones-based dyes

    Directory of Open Access Journals (Sweden)

    Morteza Atabati

    2016-09-01

    Full Text Available Quantitative structure–property relationship (QSPR studies based on ant colony optimization (ACO were carried out for the prediction of λmax of 9,10-anthraquinone derivatives. ACO is a meta-heuristic algorithm, which is derived from the observation of real ants and proposed to feature selection. After optimization of 3D geometry of structures by the semi-empirical quantum-chemical calculation at AM1 level, different descriptors were calculated by the HyperChem and Dragon softwares (1514 descriptors. A major problem of QSPR is the high dimensionality of the descriptor space; therefore, descriptor selection is the most important step. In this paper, an ACO algorithm was used to select the best descriptors. Then selected descriptors were applied for model development using multiple linear regression. The average absolute relative deviation and correlation coefficient for the calibration set were obtained as 3.3% and 0.9591, respectively, while the average absolute relative deviation and correlation coefficient for the prediction set were obtained as 5.0% and 0.9526, respectively. The results showed that the applied procedure is suitable for prediction of λmax of 9,10-anthraquinone derivatives.

  5. EOS-AM1 Nickel Hydrogen Cell

    Science.gov (United States)

    Bennett, Charles W.; Keys, Denney J.; Rao, Gopalakrishna M.; Wannemacher, Hari E.; Vaidyanathan, Harry

    1997-01-01

    This paper reports the interim results of the Earth Observing System AM-1 project (EOS-AM-1) nickel hydrogen cell life test being conducted under contract to National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC) at the Lockheed Martin Missile and Space (LMMS) facility in East Windsor, NJ; and at COMSAT Labs., Clarksburg, MD. The purpose of die tests is to verify that the EOS-AM-1 cell design can meet five years of real-time Low Earth Orbit (LEO) cycling. The tests include both real-time LEO and accelerated stress tests. At LMMS, the first real-time LEO simulated 99 minute orbital cycle started on February 7, 1994 and the test has been running continuously since that time, with 18,202 LEO cycles completed as of September 1, 1997. Each cycle consists of a 64 minute charge (VT at 1.507 volts per cell, 1.06 C/D ratio, followed by 0.6 ampere trickle charge) and a 35 minute constant power discharge at 177 watts (22.5% DOD). At COMSAT, the accelerated stress test consists of 90 minute orbital cycles at 60% DOD with a 30 minute discharge at 60 amperes and a 60 minute charge at 40 amperes (VT at 1.54 volts per cell to 1.09 C/D ratio, followed by 0.6 ampere trickle charge). The real-time LEO life test battery consists of seven, 50AH (nameplate rating) Eagle-Picher, Inc. (EPI) Mantech cells manufactured into three, 3-cell pack assemblies (there are two place holder cells that are not part of the life test electrical circuit). The test pack is configured to simulate the conductive thermal design of the spacecraft battery, including: conductive aluminum sleeves, 3-cell pack aluminum baseplate, and honeycomb panel all mounted to a liquid (-5 C) cold plate. The entire assembly is located in a thermal chamber operating at +30 C. The accelerated stress test unit consists of five cells mounted in machined aluminum test sleeves and is operating at +10 C. The real-time LEO life test battery has met all performance requirements through the first 18

  6. Conformation of the nootropic agents 1-(4-methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid (CI-933) and 4-hydroxymethyl-1-benzyl-pyrrolidin-2-one (WEB-1868): X-ray crystal structures, theoretical MO calculations (AM-1) and 600 MHZ 1H NMR spectra

    Science.gov (United States)

    Amato, Maria E.; Bandoli, Giuliano; Djedaïni, Florence; Dolmella, Alessandro; Grassi, Antonio; Pappalardo, Giuseppe C.

    1990-05-01

    The crystal and molecular structures of the cognition activators 1-(4-methoxybenzoyl)-5-oxo-2-pyrrolidinepropanoic acid (CI-933) ( 1) and 4-hydroxymethyl-1-benzyl-pyrrolidin-2-one (WEB-1868) ( 2) have been determined by X-ray analysis. The conformations of the isolated molecules 1 and 2 have been deduced from AM1-type theoretical calculations. Whilst in 1 there are no hydrogen bonds, in 2 stabilization of the crystal occurs through effective inter- and intramolecular ? bonds. The five-membered ring in both 1 and 2 adopts an envelope conformation in the solid with C(3) at the flap displaced from the C(1), C(2), C(4), N(5) mean plane. Bond distances and angles are normal and comparable with previously known similar structures. In the crystal, the torsion angles C(1)-N(5)-C(6)-C(7) and N(5)-C(6)-C(7)-C(8) in 1 are 43.1° and 44.8°, respectively; the same torsion angles in 2 are -101° and 42°, respectively. Results of theoretical calculations correlate well with the conformation of 1 in the solid, whilst in the case of 2 these indicate that the conformation in the crystal should not be retained by the isolated molecule. The complete analysis of the very high field (600 MHz) 1H NMR spectra of both compounds in CDCl 3, gives results well in line with the above established conformational features.

  7. Analysis of activity space by fragment fingerprints, 2D descriptors, and multitarget dependent transformation of 2D descriptors.

    Science.gov (United States)

    Givehchi, Alireza; Bender, Andreas; Glen, Robert C

    2006-01-01

    The effect of multitarget dependent descriptor transformation on classification performance is explored in this work. To this end decision trees as well as neural net QSAR in combination with PLS were applied to predict the activity class of 5HT3 ligands, angiotensin converting enzyme inhibitors, 3-hydroxyl-3-methyl glutaryl coenzyme A reductase inhibitors, platelet activating factor antagonists, and thromboxane A2 antagonists. Physicochemical descriptors calculated by MOE and fragment-based descriptors (MOLPRINT 2D) were employed to generate descriptor vectors. In a subsequent step the physicochemical descriptor vectors were transformed to a lower dimensional space using multitarget dependent descriptor transformation. Cross-validation of the original physicochemical descriptors in combination with decision trees and neural net QSAR as well as cross-validation of PLS multitarget transformed descriptors with neural net QSAR were performed. For comparison this was repeated using fragment-based descriptors in combination with decision trees.

  8. Ant Colony Optimization as a Powerful Tool for Descriptor Selection in QSPR Study of Infinite Dilution Activity Coefficients of Halogenated Hydrocarbons in Water

    Institute of Scientific and Technical Information of China (English)

    Morteza Atabati

    2012-01-01

    A quantitative structure-property relationship (QSPR) study was suggested for the prediction of infinite dilution activity coefficients of halogenated hydrocarbons, γ∞ , in water at 298.15 K. After optimization of 3D geometry of the halogenated hydrocarbons with semi-empirical quantum chemical calculations at the AM1 level, different descriptors (1514 descriptors) were calculated by the HyperChem and Dragon softwares. A major problem of QSPR is the high dimensionality of the descriptor space; therefore, descriptor selection is the most important step. In this paper, an ant colony optimization (ACO) algorithm was proposed to select the best descriptors. Then the selected descriptors were applied for model development using multiple linear regression. The average absolute relative deviation and correlation coefficient for the training set were obtained as 4.36% and 0.951, respectively, while the corresponding values for the test set were 5.96% and 0.929, respectively. The results showed that the applied procedure is suitable for the prediction of γ∞ of halogenated hydrocarbons in water.

  9. O modelo AM1 na previsão de frequências vibracionais The vibration frequencies predicted by the AM1 model

    Directory of Open Access Journals (Sweden)

    João Carlos Silva Ramos

    1999-09-01

    Full Text Available We analyse vibrational frequencies of 168 compounds with the AM1 model concerning its experimentally observed gaseous frequencies. Stretching of CH, NH, OH and CO bonds, its related bending frequencies, and the CC frame movements are the studied vibrations. The results show problems with the AM1 vibrational splittings. Often symmetric stretching frequencies, like in CH3, CH2 and NH3, appear switched with the corresponding antisymmetrical ones. Among the studied vibrations many stretchings are overestimated, while bendings oscillate around experimental values. Fluorine stretchings, NN, OO, CH, double and triples CC bonds and cyclic hydrocarbon breathing modes are always overestimated while torsions, umbrella modes and OH/SH stretching are, in average, underestimated. Graphical analysis show that compounds with the lowest molecular masses are the ones with the largest difference to the experimental values. From our results it is not possible to fit confortably the calculated frequencies by a simple linear relationship of the type, n(obs=a*n(AM1. Better aggreement is obtained when different curves are adjusted for the stretching and bending modes, and when a complete linear function is used. Among our studies the best obtained statistical results are for CH, NH and OH. The conclusions obtained in this work will improve the AM1 calculated frequencies leading to accurate results for these properties.

  10. Modelling of cytotoxicity data (CC50) of anti-HIV 1-[5-chlorophenyl) sulfonyl]-1H-pyrrole derivatives using calculated molecular descriptors and Levenberg-Marquardt artificial neural network.

    Science.gov (United States)

    Arab Chamjangali, M

    2009-04-01

    A nonlinear quantitative structure anti-HIV activity relationship study was presented for modelling and predicting pyrryl aryl sulfones cytotoxicity data. Levenberg-Marquardt artificial neural network was used to link molecular structures and cytotoxicity data. A data set consisting of 27 derivatives of 1-[5-chlorophenyl) sulfonyl]-1H-pyrrole was used in this study. Among a large number of calculated descriptors, only eight significant molecular descriptors were obtained by stepwise regression, as the most feasible descriptors, and then they were used as inputs for neural network. The data set was randomly divided into 20 training and 7 validation sets and the neural network architecture and its parameters were optimized. The prediction ability of the model was evaluated using the validation data set, leave-one-out cross-validation and response randomization method. The mean square errors and mean absolute errors for the validation data set were 0.0067 and 0.066, respectively, and for the leave-one-out method, they were 0.013 and 0.087, respectively. The results obtained showed the excellent prediction ability and stability of the proposed model in the prediction of cytotoxicity data of the corresponding anti-HIV analogues.

  11. Determination of solute descriptors by chromatographic methods

    Energy Technology Data Exchange (ETDEWEB)

    Poole, Colin F., E-mail: cfp@chem.wayne.edu [Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States); Atapattu, Sanka N.; Poole, Salwa K.; Bell, Andrea K. [Department of Chemistry, Wayne State University, Detroit, MI 48202 (United States)

    2009-10-12

    The solvation parameter model is now well established as a useful tool for obtaining quantitative structure-property relationships for chemical, biomedical and environmental processes. The model correlates a free-energy related property of a system to six free-energy derived descriptors describing molecular properties. These molecular descriptors are defined as L (gas-liquid partition coefficient on hexadecane at 298 K), V (McGowan's characteristic volume), E (excess molar refraction), S (dipolarity/polarizability), A (hydrogen-bond acidity), and B (hydrogen-bond basicity). McGowan's characteristic volume is trivially calculated from structure and the excess molar refraction can be calculated for liquids from their refractive index and easily estimated for solids. The remaining four descriptors are derived by experiment using (largely) two-phase partitioning, chromatography, and solubility measurements. In this article, the use of gas chromatography, reversed-phase liquid chromatography, micellar electrokinetic chromatography, and two-phase partitioning for determining solute descriptors is described. A large database of experimental retention factors and partition coefficients is constructed after first applying selection tools to remove unreliable experimental values and an optimized collection of varied compounds with descriptor values suitable for calibrating chromatographic systems is presented. These optimized descriptors are demonstrated to be robust and more suitable than other groups of descriptors characterizing the separation properties of chromatographic systems.

  12. Topological Substituent Descriptors

    Directory of Open Access Journals (Sweden)

    Mircea V. DIUDEA

    2002-12-01

    Full Text Available Motivation. Substituted 1,3,5-triazines are known as useful herbicidal substances. In view of reducing the cost of biological screening, computational methods are carried out for evaluating the biological activity of organic compounds. Often a class of bioactives differs only in the substituent attached to a basic skeleton. In such cases substituent descriptors will give the same prospecting results as in case of using the whole molecule description, but with significantly reduced computational time. Such descriptors are useful in describing steric effects involved in chemical reactions. Method. Molecular topology is the method used for substituent description and multi linear regression analysis as a statistical tool. Results. Novel topological descriptors, XLDS and Ws, based on the layer matrix of distance sums and walks in molecular graphs, respectively, are proposed for describing the topology of substituents linked on a chemical skeleton. They are tested for modeling the esterification reaction in the class of benzoic acids and herbicidal activity of 2-difluoromethylthio-4,6-bis(monoalkylamino-1,3,5-triazines. Conclusions. Ws substituent descriptor, based on walks in graph, satisfactorily describes the steric effect of alkyl substituents behaving in esterification reaction, with good correlations to the Taft and Charton steric parameters, respectively. Modeling the herbicidal activity of the seo of 1,3,5-triazines exceeded the models reported in literature, so far.

  13. Short local descriptors from 2D connected pattern spectra

    NARCIS (Netherlands)

    Bosilj, Petra; Kijak, Ewa; Wilkinson, Michael H. F.; Lefèvre, Sebastien

    2015-01-01

    We propose a local region descriptor based on connected pattern spectra, and combined with normalized central moments. The descriptors are calculated for MSER regions of the image, and their performance compared against SIFT. The MSER regions were chosen because they can be efficiently selected by c

  14. Annotation Method (AM): SE30_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE30_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  15. Annotation Method (AM): SE33_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE33_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  16. Annotation Method (AM): SE28_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE28_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  17. Annotation Method (AM): SE1_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE1_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  18. Annotation Method (AM): SE20_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE20_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  19. Annotation Method (AM): SE41_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available se search. Peaks with no hit to these databases are then selected to secondary sear...ch using EX-HR2 (http://webs2.kazusa.or.jp/mfsearcher/) databases. After the database search processes, each database...SE41_AM1 PowerGet annotation In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary databa

  20. Annotation Method (AM): SE26_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE26_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  1. Annotation Method (AM): SE9_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE9_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  2. Annotation Method (AM): SE2_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE2_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  3. Annotation Method (AM): SE3_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE3_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  4. Annotation Method (AM): SE40_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available se search. Peaks with no hit to these databases are then selected to secondary sear...ch using EX-HR2 (http://webs2.kazusa.or.jp/mfsearcher/) databases. After the database search processes, each database...SE40_AM1 PowerGet annotation In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary databa

  5. Annotation Method (AM): SE25_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE25_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  6. Annotation Method (AM): SE7_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE7_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  7. Annotation Method (AM): SE5_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE5_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  8. Annotation Method (AM): SE35_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE35_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  9. Annotation Method (AM): SE27_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE27_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  10. Annotation Method (AM): SE15_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE15_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  11. Annotation Method (AM): SE31_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE31_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  12. Annotation Method (AM): SE29_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE29_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  13. Annotation Method (AM): SE10_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE10_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  14. Annotation Method (AM): SE17_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE17_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  15. Annotation Method (AM): SE6_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE6_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  16. Annotation Method (AM): SE12_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE12_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  17. Annotation Method (AM): SE13_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE13_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  18. Annotation Method (AM): SE32_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE32_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  19. Annotation Method (AM): SE36_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE36_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  20. Annotation Method (AM): SE16_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE16_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  1. Annotation Method (AM): SE11_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE11_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  2. Annotation Method (AM): SE4_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE4_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  3. Annotation Method (AM): SE34_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE34_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  4. Annotation Method (AM): SE14_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available abase search. Peaks with no hit to these databases are then selected to secondary s...earch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are m...SE14_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary dat

  5. Annotation Method (AM): SE8_AM1 [Metabolonote[Archive

    Lifescience Database Archive (English)

    Full Text Available base search. Peaks with no hit to these databases are then selected to secondary se...arch using exactMassDB and Pep1000 databases. After the database search processes, each database hits are ma...SE8_AM1 PowerGet annotation A1 In annotation process, KEGG, KNApSAcK and LipidMAPS are used for primary data

  6. QSAR STUDY OF SALICYLANILIDES DERIVATIVES AGAINST VARIOUS MYCOBACTERILAL STRAIN AT AM1 SEMI EMPIRICAL LEVEL

    Directory of Open Access Journals (Sweden)

    Supratim Ray

    2012-04-01

    Full Text Available A QSAR study was performed by quantum chemical calculation only at the AM1 semi empirical levels to calculate the Mulliken’s charges and dipole moment of common atoms for 30 salicylanilides compounds with antimycobacterial activity against Mycobacterium tuberculosis and Mycobacterium kansasii. Stepwise regression analysis is used as statistical tool. The model developed for Mycobacterium tuberculosis indicates the importance of halide substitutions at meta and para position of the phenyl ring attached to carboxamide group towards antitubercular activity. The model developed for Mycobacterium kansasii shows the importance of oxygen atom and carbonyl group of the ester linkage of salicylanilides for activity.

  7. Stargate GTM: Bridging Descriptor and Activity Spaces.

    Science.gov (United States)

    Gaspar, Héléna A; Baskin, Igor I; Marcou, Gilles; Horvath, Dragos; Varnek, Alexandre

    2015-11-23

    Predicting the activity profile of a molecule or discovering structures possessing a specific activity profile are two important goals in chemoinformatics, which could be achieved by bridging activity and molecular descriptor spaces. In this paper, we introduce the "Stargate" version of the Generative Topographic Mapping approach (S-GTM) in which two different multidimensional spaces (e.g., structural descriptor space and activity space) are linked through a common 2D latent space. In the S-GTM algorithm, the manifolds are trained simultaneously in two initial spaces using the probabilities in the 2D latent space calculated as a weighted geometric mean of probability distributions in both spaces. S-GTM has the following interesting features: (1) activities are involved during the training procedure; therefore, the method is supervised, unlike conventional GTM; (2) using molecular descriptors of a given compound as input, the model predicts a whole activity profile, and (3) using an activity profile as input, areas populated by relevant chemical structures can be detected. To assess the performance of S-GTM prediction models, a descriptor space (ISIDA descriptors) of a set of 1325 GPCR ligands was related to a B-dimensional (B = 1 or 8) activity space corresponding to pKi values for eight different targets. S-GTM outperforms conventional GTM for individual activities and performs similarly to the Lasso multitask learning algorithm, although it is still slightly less accurate than the Random Forest method.

  8. Local Descriptors of Dynamic and Nondynamic Correlation.

    Science.gov (United States)

    Ramos-Cordoba, Eloy; Matito, Eduard

    2017-06-13

    Quantitatively accurate electronic structure calculations rely on the proper description of electron correlation. A judicious choice of the approximate quantum chemistry method depends upon the importance of dynamic and nondynamic correlation, which is usually assesed by scalar measures. Existing measures of electron correlation do not consider separately the regions of the Cartesian space where dynamic or nondynamic correlation are most important. We introduce real-space descriptors of dynamic and nondynamic electron correlation that admit orbital decomposition. Integration of the local descriptors yields global numbers that can be used to quantify dynamic and nondynamic correlation. Illustrative examples over different chemical systems with varying electron correlation regimes are used to demonstrate the capabilities of the local descriptors. Since the expressions only require orbitals and occupation numbers, they can be readily applied in the context of local correlation methods, hybrid methods, density matrix functional theory, and fractional-occupancy density functional theory.

  9. Effect of coordinate rotation on 3D molecular descriptors computed by DragonX

    CERN Document Server

    Hechinger, Manuel

    2012-01-01

    Quantitative structure-property relations (QSPR) employing descriptors derived from the 3D molecular structure are frequently applied for property prediction in various fields of research. In particular, DragonX is one of the most widely used software packages for descriptor calculation. The reliability of 3D molecular descriptors computed by DragonX has lately been investigated, thereby focusing on the effect of computational methods used for molecular structure optimization on the accuracy of the resulting molecular descriptors. The present contribution extends the analysis to a more intrinsic problem of DragonX descriptor evaluation resulting from the sensitivity of the computed 3D descriptors on the coordinate system used for molecule description. Evaluating several 3D descriptors for converged molecular structures rotated around all 3 spatial axes (affine coordinate transformations) yields systematically varying descriptor values. Since this unphysical behavior severely affects the descriptor reliability...

  10. The FREPA Descriptors

    DEFF Research Database (Denmark)

    Daryai-Hansen, Petra; Jaeger, Catherine

    2015-01-01

    to the Common European Framework of Reference for Languages, specifying in detail and structuring its rationale on intercultural and plurilingual competences. The FREPA tools consist of (a) a comprehensive list of descriptors operationalizing intercultural and plurilingual competences in terms of knowledge......, attitudes and skills, (b) a database of teaching material and (c) a training kit for teachers. The paper presents the FREPA descriptors by comparing them to Byram’s definition of intercultural communicative competence and Deardorff’s intercultural competence model and emphasises that FREPA deepens...... and complements Byram’s and Deardorff’s approaches through its distinction between competences and resources, the finely scaled catalogue of subdescriptors, the integration of plurilingual competences, and the establishment of learning to learn as a transversal dimension. Finally, the paper illustrates...

  11. Video summarization using motion descriptors

    Science.gov (United States)

    Divakaran, Ajay; Peker, Kadir A.; Sun, Huifang

    2001-01-01

    We describe a technique for video summarization that uses motion descriptors computed in the compressed domain to speed up conventional color based video summarization technique. The basic hypothesis of the work is that the intensity of motion activity of a video segment is a direct indication of its 'summarizability.' We present experimental verification of this hypothesis. We are thus able to quickly identify easy to summarize segments of a video sequence since they have a low intensity of motion activity. Moreover, the compressed domain extraction of motion activity intensity is much simpler than the color-based calculations. We are able to easily summarize these segments by simply choosing a key-frame at random from each low- activity segment. We can then apply conventional color-based summarization techniques to the remaining segments. We are thus able to speed up color-based summarization techniques by reducing the number of segments on which computationally more expensive color-based computation is needed.

  12. The FREPA Descriptors

    DEFF Research Database (Denmark)

    Daryai-Hansen, Petra; Jaeger, Catherine

    2015-01-01

    to the Common European Framework of Reference for Languages, specifying in detail and structuring its rationale on intercultural and plurilingual competences. The FREPA tools consist of (a) a comprehensive list of descriptors operationalizing intercultural and plurilingual competences in terms of knowledge......The paper discusses a set of tools that have been developed within the FREPA research project, supported since 2004 by the Council of Europe’s European Centre for Modern Languages. The Framework of Reference for Pluralistic Approaches to Languages and Cultures (FREPA) represents a complement...

  13. Descriptors for antimicrobial peptides

    DEFF Research Database (Denmark)

    Jenssen, Håvard

    2011-01-01

    Introduction: A frightening increase in the number of isolated multidrug resistant bacterial strains linked to the decline in novel antimicrobial drugs entering the market is a great cause for concern. Cationic antimicrobial peptides (AMPs) have lately been introduced as a potential new class...... examples of different peptide QSAR studies, this review highlights some of the missing links and illuminates some of the questions that would be interesting to challenge in a more systematic fashion. Expert opinion: Computer-aided peptide QSAR using molecular descriptors may provide the necessary edge...

  14. The FREPA Descriptors

    DEFF Research Database (Denmark)

    Daryai-Hansen, Petra; Jaeger, Catherine

    2015-01-01

    The paper discusses a set of tools that have been developed within the FREPA research project, supported since 2004 by the Council of Europe’s European Centre for Modern Languages. The Framework of Reference for Pluralistic Approaches to Languages and Cultures (FREPA) represents a complement......, attitudes and skills, (b) a database of teaching material and (c) a training kit for teachers. The paper presents the FREPA descriptors by comparing them to Byram’s definition of intercultural communicative competence and Deardorff’s intercultural competence model and emphasises that FREPA deepens...

  15. Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

    Directory of Open Access Journals (Sweden)

    Jäntschi Lorentz

    2016-12-01

    Full Text Available Fullerenes are class of allotropes of carbon organized as closed cages or tubes of carbon atoms. The fullerenes with small number of atoms were not frequently investigated. This paper presents a detailed treatment of total strain energy as function of structural feature extracted from isomers of C40 fullerene using Szeged Matrix Property Indices (SMPI. The paper has a two-fold structure. First, the total strain energy of C40 fullerene isomers (40 structures was linked with SMPI descriptors under two scenarios, one which incorporate just the SMPI descriptors and the other one which contains also five calculated properties (dipole moment, scf-binding-energy, scf-core-energy, scf-electronic-energy, and heat of formation. Second, the performing models identified on C40 fullerene family or the descriptors of these models were used to predict the total strain energy on C42 fullerene isomers. The obtained results show that the inclusion of properties in the pool of descriptors led to the reduction of accurate linear models. One property, namely scf-binding-energy proved a significant contribution to total strain energy of C40 fullerene isomers. However, the top-three most performing models contain just SMPI descriptors. A model with four descriptors proved most accurate model and show fair abilities in prediction of the same property on C42 fullerene isomers when the approach considered the descriptors identified on C40 as the predicting descriptors for C42 fullerene isomers.

  16. Gabor Weber Local Descriptor for Bovine Iris Recognition

    Directory of Open Access Journals (Sweden)

    Shengnan Sun

    2013-01-01

    Full Text Available Iris recognition is a robust biometric technology. This paper proposes a novel local descriptor for bovine iris recognition, named Gabor Weber local descriptor (GWLD. We first compute the Gabor magnitude maps for the input bovine iris image, and then calculate the differential excitation and orientation for each pixel over each Gabor magnitude map. After that, we use these differential excitations and orientations to construct the GWLD histogram representation. Finally, histogram intersection is adopted to measure the similarity between different GWLD histograms. The experimental results on the SEU bovine iris database verify the representation power of our proposed local descriptor.

  17. A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability.

    Science.gov (United States)

    Naef, Rudolf

    2015-10-07

    A generally applicable computer algorithm for the calculation of the seven molecular descriptors heat of combustion, logPoctanol/water, logS (water solubility), molar refractivity, molecular polarizability, aqueous toxicity (protozoan growth inhibition) and logBB (log (cblood/cbrain)) is presented. The method, an extendable form of the group-additivity method, is based on the complete break-down of the molecules into their constituting atoms and their immediate neighbourhood. The contribution of the resulting atom groups to the descriptor values is calculated using the Gauss-Seidel fitting method, based on experimental data gathered from literature. The plausibility of the method was tested for each descriptor by means of a k-fold cross-validation procedure demonstrating good to excellent predictive power for the former six descriptors and low reliability of logBB predictions. The goodness of fit (Q²) and the standard deviation of the 10-fold cross-validation calculation was >0.9999 and 25.2 kJ/mol, respectively, (based on N = 1965 test compounds) for the heat of combustion, 0.9451 and 0.51 (N = 2640) for logP, 0.8838 and 0.74 (N = 1419) for logS, 0.9987 and 0.74 (N = 4045) for the molar refractivity, 0.9897 and 0.77 (N = 308) for the molecular polarizability, 0.8404 and 0.42 (N = 810) for the toxicity and 0.4709 and 0.53 (N = 383) for logBB. The latter descriptor revealing a very low Q² for the test molecules (R² was 0.7068 and standard deviation 0.38 for N = 413 training molecules) is included as an example to show the limits of the group-additivity method. An eighth molecular descriptor, the heat of formation, was indirectly calculated from the heat of combustion data and correlated with published experimental heat of formation data with a correlation coefficient R² of 0.9974 (N = 2031).

  18. Prediction and application in QSPR of aqueous solubility of sulfur-containing aromatic esters using GA-based MLR with quantum descriptors.

    Science.gov (United States)

    Yin, Chunsheng; Liu, Xinhui; Guo, Weimin; Lin, Teng; Wang, Xiaodong; Wang, Liansheng

    2002-07-01

    Quantitative structure-property relationships (QSPR) were developed using a genetic algorithm (GA)-based variable-selection approach with quantum chemical descriptors derived from AM1-based calculations (MOPAC7.0). With the QSPR models, the aqueous solubility of 71 aromatic sulfur-containing carboxylates, including phenylthio, and phenylsulfonyl carboxylates were efficiently estimated and predicted. Using GA-based multivariate linear regression (MLR) with cross-validation procedure, the most important descriptors were selected from a pool of 28 quantum chemical semi-empirical descriptors, including steric and electronic types, to build QSPR models. The molecular descriptors included molecular surface (SA), charges on carboxyl group (Q(oc)), the magnitude of the difference between E(HOMO) of the solute and ELUMO of water, divided by 100 (E(B)), which were main factors affecting the aqueous solubility of the compounds of interest. The resulted coefficients R and R2 of 0.9571 and 0.9161 and the prediction residual error sum of squares (PRESS) of 13.1768, revealed that it was accurate and reliable for the model to predict the aqueous solubility of the investigated organic compounds. If two outliers were omitted from the dataset, the resulted coefficients R = 0.9619, R2 = 0.9253, and PRESS = 10.3875 were significantly improved. Compared with stepwise regression analysis, the results obtained in this work were better and more reasonable. The best QSPR model were obtained by GA-based MLR. Reasonable mechanisms for aqueous solubility of the sulfur-containing carboxylates were investigated and interpreted.

  19. The Synthesis of α-DDB, β-DDB and Theoretical Study with AM1

    Institute of Scientific and Technical Information of China (English)

    2001-01-01

    The present paper reports the synthesis of two analogs of Schzandrin C a-DDB, b-DDB with the gallic acid as the starting material. The key step is the synthesis of monomer of b-DDB and a-DDB for coupling. a-DDB, b-DDB have different yields in Ullmann coupling reaction under the same condition. The yield of a-DDB is little lower than that of b-DDB. The AM1 calculation demonstrates that ΔH of the Ullmann coupling reaction of a-DDB and b-DDB are different. The former is -175.76966KJ/mol and the later is -203.21246KJ/mol. This is in agreement with the fact that b-DDB has higher yield than a-DDB.

  20. Reactivity of Alkyldibenzothiophenes Using Theoretical Descriptors

    Directory of Open Access Journals (Sweden)

    Jose Luis Rivera

    2014-01-01

    Full Text Available Theoretical calculations of the reactivity of dibenzothiophene and its methyl, dimethyl, and trimethyl derivatives show that local reactivity descriptors reproduce their experimental desulfurization reactivity trend if the first desulfurization step involves directly the sulfur atom, which only occurs if the sulfur atom is blocked at most by one methyl group. In the series of molecules {4,7-dimethyldibenzothiophene, x,4,7-trimethyldibenzothiophene (x=1,2,3}, the most reactive molecule is 2,4,7-trimethyldibenzothiophene, and local descriptors show that the reactivity is linked to the activity of the sulfur atom, which is higher in 2,4,7-trimethyldibenzothiophene due to the position of the third methyl substitute, located in the para position with respect to the carbon bonded to the sulfur atom. The electrostatic potential of 2,4,7-trimethyldibenzothiophene shows one effective adsorption site, while 1,4,7-trimethyldibenzothiophene and 3,4,7-trimethyldibenzothiophene have more sites, contributing to the higher reactivity of 2,4,7-trimethyldibenzothiophene. The index of reactivity of other descriptors was evaluated and the effect of the position of the methyl substituents on adsorption parameters, as the dipole moment and the atomic charges were also studied.

  1. Novel topological descriptors for analyzing biological networks

    Directory of Open Access Journals (Sweden)

    Varmuza Kurt K

    2010-06-01

    Full Text Available Abstract Background Topological descriptors, other graph measures, and in a broader sense, graph-theoretical methods, have been proven as powerful tools to perform biological network analysis. However, the majority of the developed descriptors and graph-theoretical methods does not have the ability to take vertex- and edge-labels into account, e.g., atom- and bond-types when considering molecular graphs. Indeed, this feature is important to characterize biological networks more meaningfully instead of only considering pure topological information. Results In this paper, we put the emphasis on analyzing a special type of biological networks, namely bio-chemical structures. First, we derive entropic measures to calculate the information content of vertex- and edge-labeled graphs and investigate some useful properties thereof. Second, we apply the mentioned measures combined with other well-known descriptors to supervised machine learning methods for predicting Ames mutagenicity. Moreover, we investigate the influence of our topological descriptors - measures for only unlabeled vs. measures for labeled graphs - on the prediction performance of the underlying graph classification problem. Conclusions Our study demonstrates that the application of entropic measures to molecules representing graphs is useful to characterize such structures meaningfully. For instance, we have found that if one extends the measures for determining the structural information content of unlabeled graphs to labeled graphs, the uniqueness of the resulting indices is higher. Because measures to structurally characterize labeled graphs are clearly underrepresented so far, the further development of such methods might be valuable and fruitful for solving problems within biological network analysis.

  2. FEATURE DESCRIPTOR BY CONVOLUTION AND POOLING AUTOENCODERS

    Directory of Open Access Journals (Sweden)

    L. Chen

    2015-03-01

    Full Text Available In this paper we present several descriptors for feature-based matching based on autoencoders, and we evaluate the performance of these descriptors. In a training phase, we learn autoencoders from image patches extracted in local windows surrounding key points determined by the Difference of Gaussian extractor. In the matching phase, we construct key point descriptors based on the learned autoencoders, and we use these descriptors as the basis for local keypoint descriptor matching. Three types of descriptors based on autoencoders are presented. To evaluate the performance of these descriptors, recall and 1-precision curves are generated for different kinds of transformations, e.g. zoom and rotation, viewpoint change, using a standard benchmark data set. We compare the performance of these descriptors with the one achieved for SIFT. Early results presented in this paper show that, whereas SIFT in general performs better than the new descriptors, the descriptors based on autoencoders show some potential for feature based matching.

  3. Jet-Based Local Image Descriptors

    DEFF Research Database (Denmark)

    Larsen, Anders Boesen Lindbo; Darkner, Sune; Dahl, Anders Lindbjerg;

    2012-01-01

    We present a general novel image descriptor based on higherorder differential geometry and investigate the effect of common descriptor choices. Our investigation is twofold in that we develop a jet-based descriptor and perform a comparative evaluation with current state-of-the-art descriptors on ....... We show that the proposed jet-based descriptor is superior to state-of-the-art for DoG interest points and show competitive performance for the other tested interest points....

  4. Jet-Based Local Image Descriptors

    DEFF Research Database (Denmark)

    Larsen, Anders Boesen Lindbo; Darkner, Sune; Dahl, Anders Lindbjerg;

    2012-01-01

    We present a general novel image descriptor based on higherorder differential geometry and investigate the effect of common descriptor choices. Our investigation is twofold in that we develop a jet-based descriptor and perform a comparative evaluation with current state-of-the-art descriptors...... on the recently released DTU Robot dataset. We demonstrate how the use of higher-order image structures enables us to reduce the descriptor dimensionality while still achieving very good performance. The descriptors are tested in a variety of scenarios including large changes in scale, viewing angle and lighting...

  5. OsAM1 is required for leptotene-zygotene transition in rice

    Institute of Scientific and Technical Information of China (English)

    Lixiao Che; Ding Tang; Kejian Wang; Mo Wang; Keming Zhu; Hengxiu Yu; Minghong Gu; Zhukuan Cheng

    2011-01-01

    The events occurring at the onset of meiosis have not been fully elucidated. In the present study, OsAM1 was identified in rice (Oryza sativa L.) by map-based cloning. OsAMI, a homolog of Arabidopsis SWll and maize AM1, encodes a protein with a coiled-coil domain in its central region. In the Osam1 mutant, pollen mother cells are arrested at leptotene, showing that OsAMI is required for the leptotene-zygotene transition, lmmunocytological analysis revealed that OsAM1 exists as foci in early prophase I meiocytes. Very faint OsREC8 foci persisted in the Osaml mutant, indicating that OsAM1 is not required for the initial meiotic recruitment of OsREC8. In the absence of OsAM1, manyother critical meiotic components, including PAIR2, ZEP1 and OsMER3, could not be correctly installed onto chromosomes. In contrast, in pair2, Osmer3 and zepl mutants, OsAM1 could be loaded normally, suggesting that OsAM1 plays a fundamental role in building the proper chromosome structure at the beginning of meiosis.

  6. Molecular quantum similarity using conceptual DFT descriptors

    Indian Academy of Sciences (India)

    Patrick Bultinck; Ramon carbó-dorca

    2005-09-01

    This paper reports a Molecular Quantum Similarity study for a set of congeneric steroid molecules, using as basic similarity descriptors electron density ρ (r), shape function (r), the Fukui functions +(r) and -(r) and local softness +(r) and -(r). Correlations are investigated between similarity indices for each couple of descriptors used and compared to assess whether these different descriptors sample different information and to investigate what information is revealed by each descriptor.

  7. Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations.

    Science.gov (United States)

    Devi, Rajendran Niranjana; Khrenova, Maria G; Israel, Samuel; Anzline, Chellam; Astakhov, Andrey A; Tsirelson, Vladimir G

    2017-09-01

    A combined molecular docking, QM, and QM/MM dynamics modeling complemented with electron-density based descriptors computed at the B3LYP/6-311G++(d,p) level of theory have been carried out in order to understand the ability of the drugs rhodanine (RD) and 2,4-thiazolidinedione (TZD) in the effective treatment of type 2 diabetes mellitus. The global HOMO/LUMO descriptors provided just a very rough estimate of the chemical reactivity of both molecules, while the features of electron density studied in terms of its Laplacian and electrostatic potential allowed identifying the local electron rich/poor sites which were associated with the regions of electrophilic/nucleophilic attacks in RD and TZD. These results were thoroughly checked using the novel physically-grounded functional descriptors such as the phase-space Fisher information density and the internal kinetic electronic pressure density, which confirmed the information on bonding and lone electron pair details. The molecular docking, QM, and QM/MM dynamics analyses revealed the detailed picture of interactions of the drugs with the amino acid residues of the active site of the human pancreatic alpha-amylase protein (hPAA). The main difference in behavior of RD and TZD molecules is related to the hydrogen bond between the NH group of the ligand and Asp197. In hPAA complex with RD the proton from the NH group, which carries large positive charge (~ +0.45 e), spontaneously transfers to the carboxyl group of Asp197 and stays there, while in complex with TZD this proton frequently changes its position with the more preferable formation of covalent bond with the N atom. Upon deprotonation of the ligand, its hydrogen bonds with Arg195 and His299 become stronger. This process influences the binding with the difference of the binding constants of RD and TZD about 200 times with the higher value corresponding to the RD molecule. Thus, the cumulative results lead to the conclusion that rhodanine would have a higher

  8. ANN expert system screening for illicit amphetamines using molecular descriptors

    Science.gov (United States)

    Gosav, S.; Praisler, M.; Dorohoi, D. O.

    2007-05-01

    The goal of this study was to develop and an artificial neural network (ANN) based on computed descriptors, which would be able to classify the molecular structures of potential illicit amphetamines and to derive their biological activity according to the similarity of their molecular structure with amphetamines of known toxicity. The system is necessary for testing new molecular structures for epidemiological, clinical, and forensic purposes. It was built using a database formed by 146 compounds representing drugs of abuse (mainly central stimulants, hallucinogens, sympathomimetic amines, narcotics and other potent analgesics), precursors, or derivatized counterparts. Their molecular structures were characterized by computing three types of descriptors: 38 constitutional descriptors (CDs), 69 topological descriptors (TDs) and 160 3D-MoRSE descriptors (3DDs). An ANN system was built for each category of variables. All three networks (CD-NN, TD-NN and 3DD-NN) were trained to distinguish between stimulant amphetamines, hallucinogenic amphetamines, and nonamphetamines. A selection of variables was performed when necessary. The efficiency with which each network identifies the class identity of an unknown sample was evaluated by calculating several figures of merit. The results of the comparative analysis are presented.

  9. A fast contour descriptor algorithm for supernova imageclassification

    Energy Technology Data Exchange (ETDEWEB)

    Aragon, Cecilia R.; Aragon, David Bradburn

    2006-07-16

    We describe a fast contour descriptor algorithm and its application to a distributed supernova detection system (the Nearby Supernova Factory) that processes 600,000 candidate objects in 80 GB of image data per night. Our shape-detection algorithm reduced the number of false positives generated by the supernova search pipeline by 41% while producing no measurable impact on running time. Fourier descriptors are an established method of numerically describing the shapes of object contours, but transform-based techniques are ordinarily avoided in this type of application due to their computational cost. We devised a fast contour descriptor implementation for supernova candidates that meets the tight processing budget of the application. Using the lowest-order descriptors (F{sub 1} and F{sub -1}) and the total variance in the contour, we obtain one feature representing the eccentricity of the object and another denoting its irregularity. Because the number of Fourier terms to be calculated is fixed and small, the algorithm runs in linear time, rather than the O(n log n) time of an FFT. Constraints on object size allow further optimizations so that the total cost of producing the required contour descriptors is about 4n addition/subtraction operations, where n is the length of the contour.

  10. Frog skin peptides (tigerinin-1R, magainin-AM1, -AM2, CPF-AM1, and PGla-AM1) stimulate secretion of glucagon-like peptide 1 (GLP-1) by GLUTag cells.

    Science.gov (United States)

    Ojo, O O; Conlon, J M; Flatt, P R; Abdel-Wahab, Y H A

    2013-02-01

    Skin secretions of several frog species contain host-defense peptides with multiple biological activities including in vitro and in vivo insulin-releasing actions. This study investigates the effects of tigerinin-1R from Hoplobatrachus rugulosus (Dicroglossidae) and magainin-AM1, magainin-AM2, caerulein precursor fragment (CPF-AM1) and peptide glycine leucine amide (PGLa-AM1) from Xenopus amieti (Pipidae) on GLP-1 secretion from GLUTag cells. Tigerinin-1R showed the highest potency producing a significant (Ppeptide and 0.3nM for the reduced form. All peptides from X. amieti significantly (Ppeptide stimulated release of the cytosolic enzyme, lactate dehydrogenase from GLUTag cells at concentrations up to 3μM indicating that the integrity of the plasma membrane had been preserved. The data indicate that frog skin peptides, by stimulating GLP-1 release as well as direct effects on insulin secretion, show therapeutic potential as agents for the treatment of type 2 diabetes.

  11. Unsupervised selection of informative descriptors in QSAR study of anti-HIV activities of HEPT derivatives

    DEFF Research Database (Denmark)

    Bagheri, Saeed; Omidikia, Nematollah; Kompany-Zareh, Mohsen

    2013-01-01

    With the increasing ease of measuring and calculating multiple descriptors per molecule in quantitative structure-activity relationship, the importance of variable selection for data reduction and improving interpretability is gaining importance. While variable selection has been extensively...

  12. Recent Origin of the Methacrylate Redox System in Geobacter sulfurreducens AM-1 through Horizontal Gene Transfer.

    Science.gov (United States)

    Arkhipova, Oksana V; Meer, Margarita V; Mikoulinskaia, Galina V; Zakharova, Marina V; Galushko, Alexander S; Akimenko, Vasilii K; Kondrashov, Fyodor A

    2015-01-01

    The origin and evolution of novel biochemical functions remains one of the key questions in molecular evolution. We study recently emerged methacrylate reductase function that is thought to have emerged in the last century and reported in Geobacter sulfurreducens strain AM-1. We report the sequence and study the evolution of the operon coding for the flavin-containing methacrylate reductase (Mrd) and tetraheme cytochrome с (Mcc) in the genome of G. sulfurreducens AM-1. Different types of signal peptides in functionally interlinked proteins Mrd and Mcc suggest a possible complex mechanism of biogenesis for chromoproteids of the methacrylate redox system. The homologs of the Mrd and Mcc sequence found in δ-Proteobacteria and Deferribacteres are also organized into an operon and their phylogenetic distribution suggested that these two genes tend to be horizontally transferred together. Specifically, the mrd and mcc genes from G. sulfurreducens AM-1 are not monophyletic with any of the homologs found in other Geobacter genomes. The acquisition of methacrylate reductase function by G. sulfurreducens AM-1 appears linked to a horizontal gene transfer event. However, the new function of the products of mrd and mcc may have evolved either prior or subsequent to their acquisition by G. sulfurreducens AM-1.

  13. Recent Origin of the Methacrylate Redox System in Geobacter sulfurreducens AM-1 through Horizontal Gene Transfer.

    Directory of Open Access Journals (Sweden)

    Oksana V Arkhipova

    Full Text Available The origin and evolution of novel biochemical functions remains one of the key questions in molecular evolution. We study recently emerged methacrylate reductase function that is thought to have emerged in the last century and reported in Geobacter sulfurreducens strain AM-1. We report the sequence and study the evolution of the operon coding for the flavin-containing methacrylate reductase (Mrd and tetraheme cytochrome с (Mcc in the genome of G. sulfurreducens AM-1. Different types of signal peptides in functionally interlinked proteins Mrd and Mcc suggest a possible complex mechanism of biogenesis for chromoproteids of the methacrylate redox system. The homologs of the Mrd and Mcc sequence found in δ-Proteobacteria and Deferribacteres are also organized into an operon and their phylogenetic distribution suggested that these two genes tend to be horizontally transferred together. Specifically, the mrd and mcc genes from G. sulfurreducens AM-1 are not monophyletic with any of the homologs found in other Geobacter genomes. The acquisition of methacrylate reductase function by G. sulfurreducens AM-1 appears linked to a horizontal gene transfer event. However, the new function of the products of mrd and mcc may have evolved either prior or subsequent to their acquisition by G. sulfurreducens AM-1.

  14. Robust control of linear descriptor systems

    CERN Document Server

    Feng, Yu

    2017-01-01

    This book develops original results regarding singular dynamic systems following two different paths. The first consists of generalizing results from classical state-space cases to linear descriptor systems, such as dilated linear matrix inequality (LMI) characterizations for descriptor systems and performance control under regulation constraints. The second is a new path, which considers descriptor systems as a powerful tool for conceiving new control laws, understanding and deciphering some controller’s architecture and even homogenizing different—existing—ways of obtaining some new and/or known results for state-space systems. The book also highlights the comprehensive control problem for descriptor systems as an example of using the descriptor framework in order to transform a non-standard control problem into a classic stabilization control problem. In another section, an accurate solution is derived for the sensitivity constrained linear optimal control also using the descriptor framework. The boo...

  15. FT-IR spectroscopic, AM1 and PM3 computational studies of conformation of natural products: cytisine.

    Science.gov (United States)

    Górnicka, Elzbieta; Raczyńska, Ewa D

    2002-06-10

    Infrared spectra were recorded for cytisine (1) and its model compounds: N-methyl-2-pyridone (2) and piperidine (3) in solution. Eight solvents of different polarity, polarizability and acid-base properties: CCl(4), CS(2), CHCl(3), CDCl(3) (for comparison with the NMR spectra), CH(2)Cl(2), MeOH, Et(2)O and Et(3)N were chosen. Experimental FT-IR spectra were analysed with the help of those calculated for isolated derivatives at the AM1 and PM3 levels. Influence of environment on the conformational preferences in solvated cytisine was discussed and compared with those in the solid state (X-ray measurements) and in the gas phase (quantum-mechanical calculations).

  16. Descriptors of server capabilities in China

    DEFF Research Database (Denmark)

    Adeyemi, Oluseyi; Slepniov, Dmitrij; Wæhrens, Brian Vejrum

    2013-01-01

    China with the huge market potential it possesses is an important issue for subsidiaries of western multinational companies. The objective of this paper is therefore to strengthen researchers’ and practitioners’ perspectives on what are the descriptors of server capabilities. The descriptors...... are relevant to determine subsidiary roles and as an indication of the capabilities required. These descriptors are identified through extensive literature review and validated by case studies of two Danish multinational companies subsidiaries operating in China. They provided the empirical basis...

  17. Control Configuration Selection for Multivariable Descriptor Systems

    DEFF Research Database (Denmark)

    Shaker, Hamid Reza; Stoustrup, Jakob

    2012-01-01

    is needed to be controlled, is either in the descriptor form or can be represented in the descriptor form. Singular systems and the differential algebraic equation (DAE) systems are among these systems. Descriptor systems appear in the variety of fields to describe the practical processes ranging from power...... systems, hydraulic systems to heat transfer, and chemical processes. The focus of this paper is on the problem of control configuration selection for multivariable descriptor systems. A gramian-based interaction measure for control configuration selection of such processes is described in this paper...

  18. Calculation of Five Thermodynamic Molecular Descriptors by Means of a General Computer Algorithm Based on the Group-Additivity Method: Standard Enthalpies of Vaporization, Sublimation and Solvation, and Entropy of Fusion of Ordinary Organic Molecules and Total Phase-Change Entropy of Liquid Crystals.

    Science.gov (United States)

    Naef, Rudolf; Acree, William E

    2017-06-25

    The calculation of the standard enthalpies of vaporization, sublimation and solvation of organic molecules is presented using a common computer algorithm on the basis of a group-additivity method. The same algorithm is also shown to enable the calculation of their entropy of fusion as well as the total phase-change entropy of liquid crystals. The present method is based on the complete breakdown of the molecules into their constituting atoms and their immediate neighbourhood; the respective calculations of the contribution of the atomic groups by means of the Gauss-Seidel fitting method is based on experimental data collected from literature. The feasibility of the calculations for each of the mentioned descriptors was verified by means of a 10-fold cross-validation procedure proving the good to high quality of the predicted values for the three mentioned enthalpies and for the entropy of fusion, whereas the predictive quality for the total phase-change entropy of liquid crystals was poor. The goodness of fit (Q²) and the standard deviation (σ) of the cross-validation calculations for the five descriptors was as follows: 0.9641 and 4.56 kJ/mol (N = 3386 test molecules) for the enthalpy of vaporization, 0.8657 and 11.39 kJ/mol (N = 1791) for the enthalpy of sublimation, 0.9546 and 4.34 kJ/mol (N = 373) for the enthalpy of solvation, 0.8727 and 17.93 J/mol/K (N = 2637) for the entropy of fusion and 0.5804 and 32.79 J/mol/K (N = 2643) for the total phase-change entropy of liquid crystals. The large discrepancy between the results of the two closely related entropies is discussed in detail. Molecules for which both the standard enthalpies of vaporization and sublimation were calculable, enabled the estimation of their standard enthalpy of fusion by simple subtraction of the former from the latter enthalpy. For 990 of them the experimental enthalpy-of-fusion values are also known, allowing their comparison with predictions, yielding a correlation coefficient R² of 0.6066.

  19. Physical Properties of Phenol Compound: Semi-empirical Calculation of Substituent Effects [Part One

    Directory of Open Access Journals (Sweden)

    Ammar A. Ibrahim

    2009-01-01

    Full Text Available Problem statement: Physical properties of phenol compound such as steric energy, charge of oxygen, ionization potential, dipole moment, LUMO and bond length have been calculated. Approach: All molecular geometries were minimized by quantum mechanic especially at (AM1 method was used to investigate the effect of a variety of substituents on the phenol (H, o-Cl, p-Cl, m-Cl, o-CH3, m-CH3, p-CH3, o-NH2, m-NH2, o-NO2, m-NO2, p-NO2, 2,4-di-NO2. Global descriptor such as electronic chemical potential (µ, hardness (η, the maximum electronic charge and global electrophilicity index (ω were determined and used to predict the (pKa values. Results: The theoretical results (predictive values found were in good agreement with experimental values. The predictive pKa calculated values by AM1 method gave excellent results with experimental values. The correlation between the predicted values especially global electrophilicity index showed excellent qualitative agreement with the experimental pKa (R2 = 0.95. Conclusion: The present research was to calculate the physical properties of phenol derivatives. Then, the calculated values were compared, quite favorably with experimental values of these properties. In future, we can predict any substituent of set of a phenol compound and compare its value with the experimental.

  20. Ant colony optimization as a descriptor selection in QSPR modeling for prediction of λmax of azo dyes

    Institute of Scientific and Technical Information of China (English)

    Morteza Atabati; Farzaneh Khandani

    2012-01-01

    A quantitative structure-property relationship (QSPR) study was suggested for the prediction of λmax of azo dyes.After optimization of 3D geometry of structures,different descriptors were calculated by the HyperChem and Dragon softwares.A major problem of QSPR is the high dimensionality of the descriptor space; therefore,descriptor selection is the most important step for these studies.In this paper,an ant colony optimization (ACO) algorithm was proposed to select the best descriptors.

  1. Density-Based 3D Shape Descriptors

    Directory of Open Access Journals (Sweden)

    Schmitt Francis

    2007-01-01

    Full Text Available We propose a novel probabilistic framework for the extraction of density-based 3D shape descriptors using kernel density estimation. Our descriptors are derived from the probability density functions (pdf of local surface features characterizing the 3D object geometry. Assuming that the shape of the 3D object is represented as a mesh consisting of triangles with arbitrary size and shape, we provide efficient means to approximate the moments of geometric features on a triangle basis. Our framework produces a number of 3D shape descriptors that prove to be quite discriminative in retrieval applications. We test our descriptors and compare them with several other histogram-based methods on two 3D model databases, Princeton Shape Benchmark and Sculpteur, which are fundamentally different in semantic content and mesh quality. Experimental results show that our methodology not only improves the performance of existing descriptors, but also provides a rigorous framework to advance and to test new ones.

  2. In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors.

    Science.gov (United States)

    Göller, Andreas H; Hennemann, Matthias; Keldenich, Jörg; Clark, Timothy

    2006-01-01

    We present an artificial neural network (ANN) model for the prediction of solubility of organic compounds in buffer at pH 6.5, thus mimicking the medium in the human gastrointestinal tract. The model was derived from consistently performed solubility measurements of about 5000 compounds. Semiempirical VAMP/AM1 quantum-chemical wave function derived, HQSAR-derived logP, and topology-based descriptors were employed after preselection of significant contributors by statistical and data mining approaches. Ten ANNs were trained each with 90% as a training set and 10% as a test set, and deterministic analysis of prediction quality was used in an iterative manner to optimize ANN architecture and descriptor space, based on Corina 3D molecular structure and AM1/COSMO single point wave function. In production mode, a mean prediction value of the 10 ANNs is created, as is a standard deviation based quality parameter. The productive ANN based on Corina geometries and AM1/COSMO wave function gives an r2cv of 0.50 and a root-mean-square error of 0.71 log units, with 87 and 96% of the compounds having an error of less than 1 and 1.5 log units, respectively. The model is able to predict permanently charged species, e.g. zwitterions or quaternary amines, and problematic structures such as tautomers and unresolved diastereomers almost as well as neutral compounds.

  3. An Efficient Method for Landscape Image Classification and Matching Based on MPEG-7 Descriptors

    OpenAIRE

    2011-01-01

    In this thesis, an efficient approach for landscape image classification and matching system based on the MPEG-7 (Moving Picture Expert group) color and shape descriptor. Image classification is the task of deciding whether an image landscape or not. These classifications use the dominant color descriptor method for finding the dominant color in the image. In DCD we examine whole image pixel values. The pixel value contains Red, Green and Blue color values in the RGB color model. After calcul...

  4. The sEDA(=) and pEDA(=) descriptors of the double bonded substituent effect.

    Science.gov (United States)

    Mazurek, Andrzej; Dobrowolski, Jan Cz

    2013-05-14

    New descriptors of the double bonded substituent effect, sEDA(=) and pEDA(=), were constructed based on quantum chemical calculations and NBO methodology. They show to what extent the σ and π electrons are donated to or withdrawn from the substituted system by a double bonded substituent. The new descriptors differ from descriptors of the classical substituent effect for which the pz orbital of the ipso carbon atom is engaged in the π-electron system of the two neighboring atoms in the ring. For double bonded substituents, the pz orbital participates in double bond formation with only one external atom. Moreover, the external double bond forces localization of the double bond system of the ring, significantly changing the core molecule. We demonstrated good agreement between our descriptors and the Weinhold and Landis' "natural σ and π-electronegativities": so far only descriptors allowing for evaluation of the substitution effect by a double bonded atom. The equivalency between descriptors constructed for 5- and 6-membered model structures as well as linear dependence/independence of the constructed parameters was discussed. Some interrelations between sEDA(=) and pEDA(=) and the other descriptors of (hetero)cyclic systems such as aromaticity and electron density in the ring and bond critical points were also examined.

  5. In Silico Design in Homogeneous Catalysis Using Descriptor Modelling

    Directory of Open Access Journals (Sweden)

    Gadi Rothenberg

    2006-09-01

    Full Text Available This review summarises the state-of-the-art methodologies used for designinghomogeneous catalysts and optimising reaction conditions (e.g. choosing the right solvent.We focus on computational techniques that can complement the current advances in high-throughput experimentation, covering the literature in the period 1996-2006. The reviewassesses the use of molecular modelling tools, from descriptor models based onsemiempirical and molecular mechanics calculations, to 2D topological descriptors andgraph theory methods. Different techniques are compared based on their computational andtime cost, output level, problem relevance and viability. We also review the application ofvarious data mining tools, including artificial neural networks, linear regression, andclassification trees. The future of homogeneous catalysis discovery and optimisation isdiscussed in the light of these developments.

  6. Design and evaluation of a molecular fingerprint involving the transformation of property descriptor values into a binary classification scheme.

    Science.gov (United States)

    Xue, Ling; Godden, Jeffrey W; Stahura, Florence L; Bajorath, Jürgen

    2003-01-01

    A new fingerprint design concept is introduced that transforms molecular property descriptors into two-state descriptors and thus permits binary encoding. This transformation is based on the calculation of statistical medians of descriptor distributions in large compound collections and alleviates the need for value range encoding of these descriptors. For binary encoded property descriptors, bit positions that are set off capture as much information as bit positions that are set on, different from conventional fingerprint representations. Accordingly, a variant of the Tanimoto coefficient has been defined for comparison of these fingerprints. Following our design idea, a prototypic fingerprint termed MP-MFP was implemented by combining 61 binary encoded property descriptors with 110 structural fragment-type descriptors. The performance of this fingerprint was evaluated in systematic similarity search calculations in a database containing 549 molecules belonging to 38 different activity classes and 5000 background molecules. In these calculations, MP-MFP correctly recognized approximately 34% of all similarity relationships, with only 0.04% false positives, and performed better than previous designs and MACCS keys. The results suggest that combinations of simplified two-state property descriptors have predictive value in the analysis of molecular similarity.

  7. Modeling rare earth complexes: Sparkle/AM1 parameters for thulium (III)

    Science.gov (United States)

    Freire, Ricardo O.; Rocha, Gerd B.; Simas, Alfredo M.

    2005-08-01

    The Sparkle/AM1 model, recently defined for Eu(III), Gd(III) and Tb(III) [R.O. Freire, G.B. Rocha, A.M., Simas, Inorg. Chem. 44 (2005) 3299], is extended to Tm(III). A set of 15 structures of high crystallographic quality from the Cambridge Crystallographic Database, with ligands chosen to be representative of all complexes with nitrogen or oxygen directly bonded to the Tm(III) ion, was used as a training set. For the 15 complexes, the Sparkle/AM1 unsigned mean error, for all interatomic distances between the Tm(III) ion and the oxygen or nitrogen ligand atoms of the first sphere of coordination, is 0.07 Å, a level of accuracy useful for luminescent complex design.

  8. The presence of two cytochromes b in the facultative methylotroph Pseudomonas AM1.

    Science.gov (United States)

    Keevil, C W; Anthony, C

    1979-01-01

    Two cytochromes b with absorption maxima at 555 and 562 nm and differing in their mid-point redox potentials are synthesized in Pseudomonas AM1 during growth on methanol or succinate in batch culture, or in NH4+-limited or carbon-limited continuous culture. Both cytochromes b were also present in a cytochrome c-deficient mutant in all growth conditions. PMID:486099

  9. Morphology and phase diagram of comb block copolymer Am+1(BC)m.

    Science.gov (United States)

    Jiang, Zhibin; Wang, Rong; Xue, Gi

    2009-05-28

    The morphologies and the phase diagram of comb copolymer Am+1(BC)m are investigated by the self-consistent field theory. By changing the volume fractions of the blocks, the interaction parameters between the different blocks, and the side chain number, nine phases are found, including the two-colored lamellar phase, three-colored lamellar phase, hexagonal lattice phase, core shell hexagonal lattice phase, two interpenetrating tetragonal lattice, core shell tetragonal lattice, lamellar phase with beads inside, lamellar phase with alternating beads, and disordered phase. The phase diagrams are constructed for Am+1(BC)m with different side chain numbers of m=1, 2, 3, and 5. Due to the asymmetric topology of comb copolymer Am+1(BC)m, the phases and the diagrams are very different from linear ABC triblock copolymer or star ABC triblock copolymer. When the volume fraction of one of the blocks is the domination, the (core shell) hexagonal phase or two interpenetrating tetragonal lattice can form, depending on which block dominates and the interaction between the blocks. The (core shell) hexagonal phase easily forms at the corner of the block A (fA>or=0.5). The side chain number m affects the phase diagram largely due to the fact that the architecture of a comb copolymer is not invariant under the interchange between the three different monomers. Due to the connectivity of the blocks B and the inner blocks A, Am+1(BC)m comb copolymers with the longer main chain A or longer side chain with short block C, i.e., longer block B, are difficult to phase separate. The results are helpful to design nano- or biomaterials with complex architecture or tailor the phase behavior of comb copolymers.

  10. Correlation of Lipophilicity Descriptors with Pharmacokinetic ...

    African Journals Online (AJOL)

    Dr Olaleye

    1Department of Pharmaceutical Chemistry, Faculty of Pharmacy, University of Ibadan, Ibadan, Nigeria. ... plasma concentration (Tmax) and area under plasma concentration – time curve (AUC), using ..... molecular descriptors: A critical review.

  11. Feature point descriptors: infrared and visible spectra

    National Research Council Canada - National Science Library

    Ricaurte, Pablo; Chilán, Carmen; Aguilera-Carrasco, Cristhian A; Vintimilla, Boris X; Sappa, Angel D

    2014-01-01

    This manuscript evaluates the behavior of classical feature point descriptors when they are used in images from long-wave infrared spectral band and compare them with the results obtained in the visible spectrum...

  12. A Descriptor Systems Toolbox for MATLAB

    OpenAIRE

    Varga, A

    2000-01-01

    We describe a recently developed DESCRIPTOR SYSTEMS Toolbox implemented under MATLAB. This Toolbox relies on the object oriented approach for control systems analysis and design provided within the standard CONTROL Toolbox of MATLAB. The basic approach to develop the DESCRIPTOR SYSTEMS Toolbox was to exploit the powerful matrix and system object manipulation features of MATLAB via flexible and functionally rich high level m-functions, while simultaneously enforcing highly efficient and numeri...

  13. A novel image zooming method based on sparse representation of Weber’s law descriptor

    Directory of Open Access Journals (Sweden)

    Liping Wang

    2016-12-01

    Full Text Available A novel image zooming algorithm based on sparse representation of Weber’s law descriptor is proposed in this article. It is known that features of low resolution can be extracted using four one-dimensional filters convoluting with low resolution patches. Weber’s law descriptor can well deal with local feature, so we extract low-resolution image feature replacing one-dimensional with Weber’s law descriptor in the four filters. In addition, fractional calculus can deal with nonlocal information such as texture. For avoiding small complex component when the size of image is not an odd integer, we modify the extending image method used by Bai, so it can save lots of calculation. The proposed approach combining the Weber’s law descriptor with fractional calculus achieves a very good performance. Experimental results show that our method can well eliminate jagged effect when up-sampling an image and is robustness to noise.

  14. IN SILICO EVALUATION OF ANGIOTENSIN II RECEPTOR ANTAGONIST’S PLASMA PROTEIN BINDING USING COMPUTED MOLECULAR DESCRIPTORS

    Directory of Open Access Journals (Sweden)

    Jadranka Odović

    2014-03-01

    Full Text Available The discovery of new pharmacologically active substances and drugs modeling led to necessity of predicting drugs properties and its ADME data. Angiotensin II receptor antagonists are a group of pharmaceuticals which modulate the renin-angiotensin-aldosterone system and today represent the most commonly prescribed anti-hypertensive drugs. The aim of this study was to compare different molecular properties of seven angiotensin II receptor antagonists / blockers (ARBs, (eprosartan, irbesartan, losartan, olmesartan, telmisartan, valsartan and their plasma protein binding (PPB data. Several ARBs molecular descriptors were calculated using software package Molinspiration Depiction Software as well as Virtual Computational Chemistry Laboratory (electronic descriptor – PSA, constitutional parameter – Mw, geometric descriptor – Vol, lipophilicity descriptors - logP values, aqueous solubility data – logS. The correlations between all collected descriptors and plasma protein binding data obtained from relevant literature were established. In the simple linear regression poor correlations were obtained in relationships between PPB data and all calculated molecular descriptors. In the next stage of the study multiple linear regression (MLR was used for correlation of PPB data with two different descriptors as independent variables. The best correlation (R2=0.70 with P<0.05 was established between PPB data and molecular weight with addition of volume values as independent variables. The possible application of computed molecular descriptors in drugs protein binding evaluation can be of great importance in drug research.

  15. An Advanced Rotation Invariant Descriptor for SAR Image Registration

    Directory of Open Access Journals (Sweden)

    Yuming Xiang

    2017-07-01

    Full Text Available The Scale-Invariant Feature Transform (SIFT algorithm and its many variants have been widely used in Synthetic Aperture Radar (SAR image registration. The SIFT-like algorithms maintain rotation invariance by assigning a dominant orientation for each keypoint, while the calculation of dominant orientation is not robust due to the effect of speckle noise in SAR imagery. In this paper, we propose an advanced local descriptor for SAR image registration to achieve rotation invariance without assigning a dominant orientation. Based on the improved intensity orders, we first divide a circular neighborhood into several sub-regions. Second, rotation-invariant ratio orientation histograms of each sub-region are proposed by accumulating the ratio values of different directions in a rotation-invariant coordinate system. The proposed descriptor is composed of the concatenation of the histograms of each sub-region. In order to increase the distinctiveness of the proposed descriptor, multiple image neighborhoods are aggregated. Experimental results on several satellite SAR images have shown an improvement in the matching performance over other state-of-the-art algorithms.

  16. Predicting enzymatic function from global binding site descriptors.

    Science.gov (United States)

    Volkamer, Andrea; Kuhn, Daniel; Rippmann, Friedrich; Rarey, Matthias

    2013-03-01

    Due to the rising number of solved protein structures, computer-based techniques for automatic protein functional annotation and classification into families are of high scientific interest. DoGSiteScorer automatically calculates global descriptors for self-predicted pockets based on the 3D structure of a protein. Protein function predictors on three levels with increasing granularity are built by use of a support vector machine (SVM), based on descriptors of 26632 pockets from enzymes with known structure and enzyme classification. The SVM models represent a generalization of the available descriptor space for each enzyme class, subclass, and substrate-specific sub-subclass. Cross-validation studies show accuracies of 68.2% for predicting the correct main class and accuracies between 62.8% and 80.9% for the six subclasses. Substrate-specific recall rates for a kinase subset are 53.8%. Furthermore, application studies show the ability of the method for predicting the function of unknown proteins and gaining valuable information for the function prediction field. Copyright © 2012 Wiley Periodicals, Inc.

  17. Signature molecular descriptor : advanced applications.

    Energy Technology Data Exchange (ETDEWEB)

    Visco, Donald Patrick, Jr. (Tennessee Technological University, Cookeville, TN)

    2010-04-01

    In this work we report on the development of the Signature Molecular Descriptor (or Signature) for use in the solution of inverse design problems as well as in highthroughput screening applications. The ultimate goal of using Signature is to identify novel and non-intuitive chemical structures with optimal predicted properties for a given application. We demonstrate this in three studies: green solvent design, glucocorticoid receptor ligand design and the design of inhibitors for Factor XIa. In many areas of engineering, compounds are designed and/or modified in incremental ways which rely upon heuristics or institutional knowledge. Often multiple experiments are performed and the optimal compound is identified in this brute-force fashion. Perhaps a traditional chemical scaffold is identified and movement of a substituent group around a ring constitutes the whole of the design process. Also notably, a chemical being evaluated in one area might demonstrate properties very attractive in another area and serendipity was the mechanism for solution. In contrast to such approaches, computer-aided molecular design (CAMD) looks to encompass both experimental and heuristic-based knowledge into a strategy that will design a molecule on a computer to meet a given target. Depending on the algorithm employed, the molecule which is designed might be quite novel (re: no CAS registration number) and/or non-intuitive relative to what is known about the problem at hand. While CAMD is a fairly recent strategy (dating to the early 1980s), it contains a variety of bottlenecks and limitations which have prevented the technique from garnering more attention in the academic, governmental and industrial institutions. A main reason for this is how the molecules are described in the computer. This step can control how models are developed for the properties of interest on a given problem as well as how to go from an output of the algorithm to an actual chemical structure. This report

  18. AM-1 short circuit currents in small area PIN a-SiH(x) solar cells

    Science.gov (United States)

    Weinberger, B. R.; Deckman, H. W.; Wronski, C. R.; Witzke, H.

    The potential pitfalls which may lead to an overestimation of AM-1 short-circuit current densities have been investigated for 0.02 sq cm a-SiH(x) solar cell structures. The investigators have spatially profiled carrier collection in a-Si PIN solar cells, using a scanned 10 micron diameter laser beam. The small beam size yields not only microscopic information about carrier collection efficiency spectra, but permits study of carrier collection at high light intensity without significantly heating the cell. Laser scans at low illumination levels were employed to determine the true active area of PIN solar cells, and these are compared to cell collection efficiency spectra.

  19. Rapid multi-modality preregistration based on SIFT descriptor.

    Science.gov (United States)

    Chen, Jian; Tian, Jie

    2006-01-01

    This paper describes the scale invariant feature transform (SIFT) method for rapid preregistration of medical image. This technique originates from Lowe's method wherein preregistration is achieved by matching the corresponding keypoints between two images. The computational complexity has been reduced when we applied SIFT preregistration method before refined registration due to its O(n) exponential calculations. The features of SIFT are highly distinctive and invariant to image scaling and rotation, and partially invariant to change in illumination and contrast, it is robust and repeatable for cursorily matching two images. We also altered the descriptor so our method can deal with multimodality preregistration.

  20. 8th Workshop on Coupled Descriptor Systems

    CERN Document Server

    Bartel, Andreas; Günther, Michael; Maten, E; Müller, Peter

    2014-01-01

    This book contains the proceedings of the 8th Workshop on Coupled Descriptor Systems held March 2013 in the Castle of Eringerfeld, Geseke in the neighborhood of Paderborn, Germany. It examines the wide range of current research topics in descriptor systems, including mathematical modeling, index analysis, wellposedness of problems, stiffness and different time-scales, cosimulation and splitting methods and convergence analysis. In addition, the book also presents applications from the automotive and circuit industries that show that descriptor systems provide challenging problems from the point of view of both theory and practice.   The book contains nine papers and is organized into three parts: control, simulation, and model order reduction. It will serve as an ideal resource for applied mathematicians and engineers, in particular those from mechanics and electromagnetics, who work with coupled differential equations.

  1. Modular Chemical Descriptor Language (MCDL: Stereochemical modules

    Directory of Open Access Journals (Sweden)

    Gakh Andrei A

    2011-01-01

    Full Text Available Abstract Background In our previous papers we introduced the Modular Chemical Descriptor Language (MCDL for providing a linear representation of chemical information. A subsequent development was the MCDL Java Chemical Structure Editor which is capable of drawing chemical structures from linear representations and generating MCDL descriptors from structures. Results In this paper we present MCDL modules and accompanying software that incorporate unique representation of molecular stereochemistry based on Cahn-Ingold-Prelog and Fischer ideas in constructing stereoisomer descriptors. The paper also contains additional discussions regarding canonical representation of stereochemical isomers, and brief algorithm descriptions of the open source LINDES, Java applet, and Open Babel MCDL processing module software packages. Conclusions Testing of the upgraded MCDL Java Chemical Structure Editor on compounds taken from several large and diverse chemical databases demonstrated satisfactory performance for storage and processing of stereochemical information in MCDL format.

  2. Replenishing data descriptors in a DMA injection FIFO buffer

    Science.gov (United States)

    Archer, Charles J [Rochester, MN; Blocksome, Michael A [Rochester, MN; Cernohous, Bob R [Rochester, MN; Heidelberger, Philip [Cortlandt Manor, NY; Kumar, Sameer [White Plains, NY; Parker, Jeffrey J [Rochester, MN

    2011-10-11

    Methods, apparatus, and products are disclosed for replenishing data descriptors in a Direct Memory Access (`DMA`) injection first-in-first-out (`FIFO`) buffer that include: determining, by a messaging module on an origin compute node, whether a number of data descriptors in a DMA injection FIFO buffer exceeds a predetermined threshold, each data descriptor specifying an application message for transmission to a target compute node; queuing, by the messaging module, a plurality of new data descriptors in a pending descriptor queue if the number of the data descriptors in the DMA injection FIFO buffer exceeds the predetermined threshold; establishing, by the messaging module, interrupt criteria that specify when to replenish the injection FIFO buffer with the plurality of new data descriptors in the pending descriptor queue; and injecting, by the messaging module, the plurality of new data descriptors into the injection FIFO buffer in dependence upon the interrupt criteria.

  3. Co-consumption of methanol and succinate by Methylobacterium extorquens AM1.

    Directory of Open Access Journals (Sweden)

    Rémi Peyraud

    Full Text Available Methylobacterium extorquens AM1 is a facultative methylotrophic Alphaproteobacterium and has been subject to intense study under pure methylotrophic as well as pure heterotrophic growth conditions in the past. Here, we investigated the metabolism of M. extorquens AM1 under mixed substrate conditions, i.e., in the presence of methanol plus succinate. We found that both substrates were co-consumed, and the carbon conversion was two-thirds from succinate and one-third from methanol relative to mol carbon. (13C-methanol labeling and liquid chromatography mass spectrometry analyses revealed the different fates of the carbon from the two substrates. Methanol was primarily oxidized to CO(2 for energy generation. However, a portion of the methanol entered biosynthetic reactions via reactions specific to the one-carbon carrier tetrahydrofolate. In contrast, succinate was primarily used to provide precursor metabolites for bulk biomass production. This work opens new perspectives on the role of methylotrophy when substrates are simultaneously available, a situation prevailing under environmental conditions.

  4. Mammographic images segmentation using texture descriptors.

    Science.gov (United States)

    Mascaro, Angelica A; Mello, Carlos A B; Santos, Wellington P; Cavalcanti, George D C

    2009-01-01

    Tissue classification in mammography can help the diagnosis of breast cancer by separating healthy tissue from lesions. We present herein the use of three texture descriptors for breast tissue segmentation purposes: the Sum Histogram, the Gray Level Co-Occurrence Matrix (GLCM) and the Local Binary Pattern (LBP). A modification of the LBP is also proposed for a better distinction of the tissues. In order to segment the image into its tissues, these descriptors are compared using a fidelity index and two clustering algorithms: k-Means and SOM (Self-Organizing Maps).

  5. Simulation of metabolism-based herb-drug interaction: towards safe and efficacious use of NIPRD-AM1

    Directory of Open Access Journals (Sweden)

    Bulus Adzu

    2013-05-01

    Full Text Available Objective: To evaluate the effect of NIPRD-AM1 on CYP3A4 in order to generate clinically significant data for its safe and efficacious use. Materials and Methods: NIPRD-AM1 is a phytomedicine developed from aqueous root extracts of Nauclea latifolia Smith (Rubiaceae for the treatment of uncomplicated malaria. The effect of NIPRD-AM1 on CYP3A4 was measured with and without the addition of NIPRD-AM1, by testing different concentrations of the product at 37 °C in reactive mixtures with ketoconazole (2.5 µM as the positive control. Results: Results showed a very low IC50 value of 0.01 mg/ml similar to that of ketoconazole (0.016 mg/ml. Conclusion: Metabolic processes of NIPRD-AM1 are likely to inhibit CYP3A4, with potential implication on drugs that are CYP3A4 substrates. This is a promising approach for guidance towards the safe and efficacious use of NIPRD-AM1.

  6. Simulation of metabolism-based herb-drug interaction: towards safe and efficacious use of NIPRD-AM1

    Science.gov (United States)

    Adzu, Bulus; Mustapha, Kudirat Bola; Masimirembwa, Collen; Obodozie, Obiageri; Kirim, Rukaiyatu Abdullahi; Gamaniel, Karniyus Shingu

    2013-01-01

    Objective: To evaluate the effect of NIPRD-AM1 on CYP3A4 in order to generate clinically significant data for its safe and efficacious use. Materials and Methods: NIPRD-AM1 is a phytomedicine developed from aqueous root extracts of Nauclea latifolia Smith (Rubiaceae) for the treatment of uncomplicated malaria. The effect of NIPRD-AM1 on CYP3A4 was measured with and without the addition of NIPRD-AM1, by testing different concentrations of the product at 37 °C in reactive mixtures with ketoconazole (2.5 µM) as the positive control. Results: Results showed a very low IC50 value of 0.01 mg/ml similar to that of ketoconazole (0.016 mg/ml). Conclusion: Metabolic processes of NIPRD-AM1 are likely to inhibit CYP3A4, with potential implication on drugs that are CYP3A4 substrates. This is a promising approach for guidance towards the safe and efficacious use of NIPRD-AM1. PMID:25050275

  7. EOS--AM1 Nickel Hydrogen Cell Interim Life Test Report

    Science.gov (United States)

    Bennett, C. W.; Keys, D. J.; Rao, G. M.; Wannemacher, H. E.; Vaidyanathan H.

    1999-01-01

    This paper reports the interim results of the Earth Observing System AM-1 project (EOS-AM-1) nickel hydrogen cell life test being conducted under contract to National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC) at the Lockheed Martin Missiles and Space (LMMS) facility in East Windsor, NJ; and at COMSAT Labs., Clarksburg, MD. The purpose of the tests is to verify that the EOS-AM-1 cell design can meet five years of real-time Low Earth Orbit (LEO) cycling. The tests include both real-time LEO and accelerated stress tests. At LMMS, the first real-time LEO simulated 99 minute orbital cycle started on February 7, 1994 and the test has been running continuously since that time, with 18202 LEO cycles completed as of September 1, 1997. Each cycle consists of a 64 minute charge (VT at 1.507 volts per cell. 1.06 C/D ratio, followed by 0.6 ampere trickle charge) and a 35 minute constant power discharge at 177 watts (22.5% DOD). At COMSAT, the accelerated stress test consists of 90 minute orbital cycles at 60% DOD with a 30 minute discharge at 60 amperes and a 60 minute charge at 40 amperes (VT at 1.54 volts per cell to 1.09 C/D ratio, followed by 0.6 ampere trickle charge). The real-time LEO life test battery consists of seven, 50AH (nameplate rating) Eagle-Picher, Inc. (EPI) Mantech cells manufactured into three. 3-cell pack assemblies (there are two place holder cells that are not part of the life test electrical circuit). The test pack is configured to simulate the conductive thermal design of the spacecraft battery, including: conductive aluminum sleeves, 3-cell pack aluminum baseplate, and honeycomb panel all mounted to a liquid (-5 C) cold plate. The entire assembly is located in a thermal chamber operatina at +30 C. The accelerated stress test unit consists of five cells mounted in machined aluminum test sleeves and is operating at +10 C. The real-time LEO life test battery has met all performance requirements throuch the first 18

  8. Robustifying Descriptor Instability using Fisher Vectors

    NARCIS (Netherlands)

    I. Everts; J.C. van Gemert; T. Mensink; T. Gevers

    2014-01-01

    Many computer vision applications, including image classification, matching, and retrieval use global image representations, such as the Fisher vector, to encode a set of local image patches. To describe these patches, many local descriptors have been designed to be robust against lighting changes a

  9. A Comparison of 2-D Shape Retrieval Using Fourier Descriptors and Wavelet Descriptors

    Institute of Scientific and Technical Information of China (English)

    LIQin; JonathanEdwards

    2005-01-01

    Choosing an appropriate image retrieval tool is the primary problem for a multimedia application such as digital image library and online image retrieval. Shape is often regarded as the most important image feature. Fourier descriptors (FDs) are widely used in shape recognition and retrieval. However, as global descriptors, they are often blamed for not being able to describe local shape features[1,2]. Wavelet descriptors (WDs) are proposed to overcome this drawback. Unfortunately, the extra information such as the multi-resolution scheme and local shape features cause much more complicate shape matching algorithms. The efficient or effective use of WD srequires more effort. Experiments are executed to evaluate the retrieval performance of this two descriptors. Some conclusions and suggestions are given according to the experimental results and the literature reviewed.

  10. KW-SIFT descriptor for remote-sensing image registration

    Institute of Scientific and Technical Information of China (English)

    Xiangzeng Liu; Zheng Tian; Weidong Yan; Xifa Duan

    2011-01-01

    A technique to construct an affine invariant descriptor for remote-sensing image registration based on the scale invariant features transform (SIFT) in a kernel space is proposed.Affine invariant SIFT descriptor is first developed in an elliptical region determined by the Hessian matrix of the feature points.Thereafter,the descriptor is mapped to a feature space induced by a kernel, and a new descriptor is constructed by whitening the mapped descriptor in the feature space, with the transform called KW-SIFT.In a final step, the new descriptor is used to register remote-sensing images.Experimental results for remote-sensing image registration indicate that the proposed method improves the registration performance as compared with other related methods.%@@ A technique to construct an affine invariant descriptor for remote-sensing image registration based on the scale invariant features transform (SIFT) in a kernel space is proposed.Affine invariant SIFT descriptor is first developed in an elliptical region determined by the Hessian matrix of the feature points.Thereafter,the descriptor is mapped to a feature space induced by a kernel, and a new descriptor is constructed by whitening the mapped descriptor in the feature space, with the transform called KW-SIFT.In a final step, the new descriptor is used to register remote-sensing images.Experimental results for remote-sensing image registration indicate that the proposed method improves the registration performance as compared with other related methods.

  11. Ensembles of Novel Visual Keywords Descriptors for Image Categorization

    NARCIS (Netherlands)

    Abdullah, Azizi; Veltkamp, Remco C.; Wiering, Marco

    2010-01-01

    Object recognition systems need effective image descriptors to obtain good performance levels. Currently, the most widely used image descriptor is the SIFT descriptor that computes histograms of orientation gradients around points in an image. A possible problem of this approach is that the number

  12. Recognition of handwritten characters using local gradient feature descriptors

    NARCIS (Netherlands)

    Surinta, Olarik; Karaaba, Mahir F.; Schomaker, Lambert R.B.; Wiering, Marco A.

    2015-01-01

    Abstract In this paper we propose to use local gradient feature descriptors, namely the scale invariant feature transform keypoint descriptor and the histogram of oriented gradients, for handwritten character recognition. The local gradient feature descriptors are used to extract feature vectors fro

  13. Prediction of solid oxide fuel cell cathode activity with first-principles descriptors

    DEFF Research Database (Denmark)

    Lee, Yueh-Lin; Kleis, Jesper; Rossmeisl, Jan

    2011-01-01

    In this work we demonstrate that the experimentally measured area specific resistance and oxygen surface exchange of solid oxide fuel cell cathode perovskites are strongly correlated with the first-principles calculated oxygen p-band center and vacancy formation energy. These quantities...... are therefore descriptors of catalytic activity that can be used in the first-principles design of new SOFC cathodes....

  14. Structure-Activity Relationships on the Molecular Descriptors Family Project at the End

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2007-12-01

    Full Text Available Molecular Descriptors Family (MDF on the Structure-Activity Relationships (SAR, a promising approach in investigation and quantification of the link between 2D and 3D structural information and the activity, and its potential in the analysis of the biological active compounds is summarized. The approach, attempts to correlate molecular descriptors family generated and calculated on a set of biological active compounds with their observed activity. The estimation as well as prediction abilities of the approach are presented. The obtained MDF SAR models can be used to predict the biological activity of unknown substrates in a series of compounds.

  15. Content-Based Image Retrieval using Local Features Descriptors and Bag-of-Visual Words

    Directory of Open Access Journals (Sweden)

    Mohammed Alkhawlani

    2015-09-01

    Full Text Available Image retrieval is still an active research topic in the computer vision field. There are existing several techniques to retrieve visual data from large databases. Bag-of-Visual Word (BoVW is a visual feature descriptor that can be used successfully in Content-based Image Retrieval (CBIR applications. In this paper, we present an image retrieval system that uses local feature descriptors and BoVW model to retrieve efficiently and accurately similar images from standard databases. The proposed system uses SIFT and SURF techniques as local descriptors to produce image signatures that are invariant to rotation and scale. As well as, it uses K-Means as a clustering algorithm to build visual vocabulary for the features descriptors that obtained of local descriptors techniques. To efficiently retrieve much more images relevant to the query, SVM algorithm is used. The performance of the proposed system is evaluated by calculating both precision and recall. The experimental results reveal that this system performs well on two different standard datasets.

  16. On application of constitutional descriptors for merging of quinoxaline data sets using linear statistical methods.

    Science.gov (United States)

    Ghosh, Payel; Vracko, Marjan; Chattopadhyay, Asis Kumar; Bagchi, Manish C

    2008-08-01

    The present paper is an attempt for unifying two different quinoxaline data sets with a wide range of substituents in 2, 3, 7, and 8 positions having excellent antitubercular activities with a view to developing robust and reliable structure-activity relationships. The merging has been performed for these two sets of quinoxaline 1,4-di-N-oxides derivatives comprising 29 and 18 compounds, respectively, on the basis of constitutional descriptors, which denotes the structural characterization of the molecules. Principal component analysis was performed to see the distribution of the compounds from two data sets for the constitutional descriptors. The distribution of compounds in score plot based on constitutional descriptors suggests unification of quinoxaline data sets which is useful for the model development. Outlier detection was performed from the standpoint of residual analysis of the partial least squares regression models. The superiority of the constitutional descriptors over other calculated molecular descriptors has been established from the standpoint of leave-one-out cross-validation technique associated with partial least squares regression analysis. Internal validation through the leave-many-out methodology was also performed with good results, assuring the stability of the models. The results obtained from linear partial least squares regression analysis lead to a statistically significant and robust quantitative structure-activity relationship modeling.

  17. EOS-AM1 Nickel Hydrogen Cell Interim Life Test Report

    Science.gov (United States)

    Bennett, Charles W.; Keys, D. J.; Rao, G. M.; Wannemacher, H. E.; Vaidyanathan, Hari

    1998-01-01

    This paper reports the interim results Earth Observing System AM-1 project (EOS-AM-1) nickel hydrogen cell life test being conducted under contract to National Aeronautics and Space Administration (NASA) Goddard Space Flight Center (GSFC) at the Lockheed Martin Missiles and Space (LMMS) facility in East Windsor, NJ; and at COMSAT Labs., Clarksburg, MD. The purpose of the tests is to verify that the EOS-AM-1 cell design can meet five years of real-time Low Earth Orbit (LEO) cycling. The tests include both real-time LEO and accelerated stress tests. At LMMS, the first real-time LEO simulated 99 minute orbital cycle started on February 7, 1994 and the test has been running continuously since that time, with 18202 LEO cycles completed as of September 1, 1997. Each cycle consists of a 64-minute charge (VT at 1,507 volts per cell, 1.06 C/D ratio, followed by 0.6 ampere trickle charge) and a 35 minute constant power discharge at 177 watts (22.5 percent DOD). At COMSAT, the accelerated stress test consists of 90 minute orbital cycles at 60 percent DOD with a 30 minute discharge at 60 amperes and a 60 minute charge at 40 amperes (VT at 1.54 volts per cell to 1.90 C/D ratio, followed by 0.6 ampere trickle charge). The real-time LEO life test battery consists of seven, 50AH (nameplate rating) Eagle-Picher, Inc. (EPI) Mantech cells manufactured into three, 3-cell pack assemblies (there are two place holder cells that are not part of the life test electrical circuit). The test pack is configured to simulate the conductive thermal design of the spacecraft battery, including: conductive aluminum sleeves, 3-cell pack aluminum baseplate, and honeycomb panel all mounted to a liquid (minus 5 deg) cold plate. The entire assembly is located in a thermal chamber operating at plus 3 deg. The accelerated stress test unit consists of five cells mounted in machined aluminum test sleeves and is operating at plus 10 deg. The real-time LEO life test battery has met all performance requirements

  18. Visual Descriptor Learning for Predicting Grasping Affordances

    DEFF Research Database (Denmark)

    Thomsen, Mikkel Tang

    2016-01-01

    consisting of surface features was performed. Dimensions in the visual space were varied and the effects were evaluated with the task of grasping unknown object. The evaluation was performed using a novel probabilistic grasp prediction approach based on neighbourhood analysis. The resulting success...... by the task of grasping unknown objects given visual sensor information. The contributions from this thesis stem from three works that all relate to the task of grasping unknown objects but with particular focus on the visual representation part of the problem. First an investigation of a visual feature space...... a hierarchical representation of visual surface descriptors in SE(3). The mechanism provides a generic way of creating a hierarchical representation of N layers using pairs of descriptors. The created hierarchies were evaluated on the task of grasping unknown objects and the resulting best success-rate was 65...

  19. Modified SIFT Descriptors for Face Recognition under Different Emotions

    Directory of Open Access Journals (Sweden)

    Nirvair Neeru

    2016-01-01

    Full Text Available The main goal of this work is to develop a fully automatic face recognition algorithm. Scale Invariant Feature Transform (SIFT has sparingly been used in face recognition. In this paper, a Modified SIFT (MSIFT approach has been proposed to enhance the recognition performance of SIFT. In this paper, the work is done in three steps. First, the smoothing of the image has been done using DWT. Second, the computational complexity of SIFT in descriptor calculation is reduced by subtracting average from each descriptor instead of normalization. Third, the algorithm is made automatic by using Coefficient of Correlation (CoC instead of using the distance ratio (which requires user interaction. The main achievement of this method is reduced database size, as it requires only neutral images to store instead of all the expressions of the same face image. The experiments are performed on the Japanese Female Facial Expression (JAFFE database, which indicates that the proposed approach achieves better performance than SIFT based methods. In addition, it shows robustness against various facial expressions.

  20. Object Detection with Vocabularies of Space-time Descriptors

    Directory of Open Access Journals (Sweden)

    Y. Hernandez-Heredia

    2012-11-01

    Full Text Available This paper presents a novel framework for objects detection in security and broadcast videos. Our method assumes thatobject classes are unknown in advance and exploit the temporal-space properties of the videos for the creation of avocabulary that describes these classes. Local space-time features have recently became a popular video representationfor action recognition and object detection. Several methods for feature localization and description have been proposedin the literature and promising recognition results were demonstrated for a number of action classes.In this work we propose the use of different kinds of descriptors for the creation of vocabularies for different detectionobject task. For a better description of the videos we carry out a background model, tryring to clean up and follow theareas where there are objects. The points of interest in the videos to characterize the objects are calculated with atemporary variant of the famous Harris corner detector. With the descriptors obtained from the points of interest, avocabulary is realized usingthe kinds of videos we want to train. Then we obtained the frequency histogramsbetween the videos for training and the vocabulary so, with a binary classifier obtain the trained classes and followingthe same procedure without the vocabulary realized the detection and monitoring of the objects.The new method presented is also compared with a state of the art method, obtaining better results in both accuracyand false object rejection.

  1. RAID: a relation-augmented image descriptor

    KAUST Repository

    Guerrero, Paul

    2016-07-11

    As humans, we regularly interpret scenes based on how objects are related, rather than based on the objects themselves. For example, we see a person riding an object X or a plank bridging two objects. Current methods provide limited support to search for content based on such relations. We present RAID, a relation-augmented image descriptor that supports queries based on inter-region relations. The key idea of our descriptor is to encode region-to-region relations as the spatial distribution of point-to-region relationships between two image regions. RAID allows sketch-based retrieval and requires minimal training data, thus making it suited even for querying uncommon relations. We evaluate the proposed descriptor by querying into large image databases and successfully extract nontrivial images demonstrating complex inter-region relations, which are easily missed or erroneously classified by existing methods. We assess the robustness of RAID on multiple datasets even when the region segmentation is computed automatically or very noisy.

  2. TreeBASIS Feature Descriptor and Its Hardware Implementation

    Directory of Open Access Journals (Sweden)

    Spencer Fowers

    2014-01-01

    Full Text Available This paper presents a novel feature descriptor called TreeBASIS that provides improvements in descriptor size, computation time, matching speed, and accuracy. This new descriptor uses a binary vocabulary tree that is computed using basis dictionary images and a test set of feature region images. To facilitate real-time implementation, a feature region image is binary quantized and the resulting quantized vector is passed into the BASIS vocabulary tree. A Hamming distance is then computed between the feature region image and the effectively descriptive basis dictionary image at a node to determine the branch taken and the path the feature region image takes is saved as a descriptor. The TreeBASIS feature descriptor is an excellent candidate for hardware implementation because of its reduced descriptor size and the fact that descriptors can be created and features matched without the use of floating point operations. The TreeBASIS descriptor is more computationally and space efficient than other descriptors such as BASIS, SIFT, and SURF. Moreover, it can be computed entirely in hardware without the support of a CPU for additional software-based computations. Experimental results and a hardware implementation show that the TreeBASIS descriptor compares well with other descriptors for frame-to-frame homography computation while requiring fewer hardware resources.

  3. Descriptors for predicting the lattice constant of body centered cubic crystal

    Science.gov (United States)

    Takahashi, Keisuke; Takahashi, Lauren; Baran, Jakub D.; Tanaka, Yuzuru

    2017-05-01

    The prediction of the lattice constant of binary body centered cubic crystals is performed in terms of first principle calculations and machine learning. In particular, 1541 binary body centered cubic crystals are calculated using density functional theory. Results from first principle calculations, corresponding information from periodic table, and mathematically tailored data are stored as a dataset. Data mining reveals seven descriptors which are key to determining the lattice constant where the contribution of descriptors is also discussed and visualized. Support vector regression (SVR) technique is implemented to train the data where the predicted lattice constants have the mean score of 83.6% accuracy via cross-validation and maximum error of 4% when compared to experimentally determined lattice constants. In addition, trained SVR is successful in predicting material combinations from a desired lattice constant. Thus, a set of descriptors for determining the lattice constant is identified and can be used as a base descriptor for lattice constants of further complex crystals. This would allow for the acceleration of the search for lattice constants of desired atomic compositions as well as the prediction of new materials based on a specified lattice constant.

  4. ADSORPTION OF 2,4-DICHLOROBENZOXYACETIC ACID ONTO HYPERCROSSLINKED RESIN MODIFIED BY PHENOLIC HYDROXYL GROUP(AM-1)

    Institute of Scientific and Technical Information of China (English)

    Zheng-hao Fei; Jin-long Chen; Jian-guo Cai; Yu-ping Qiu; Ai-min Li; Quan-xing Zhang

    2004-01-01

    An experimental comparison of the adsorption properties of hypercrosslinked resin AM-1 modified by phenolic hydroxyl group with Amberlite XAD-4 toward 2,4-dichlorobenzoxyacetic acid was performed. This paper focuses on the static equilibrium adsorption behaviors and the adsorption thermodynamics. Two isotherm models were used to explain the results. It is seen that the Langmuir equation can give a perfect fit. The adsorption capacities from the different ranges of temperature, the adsorption enthalpy change value and the comparison of desorption conditions lead to the same conclusion that the adsorption of 2,4-dichlorobenzoxyacetic acid from water onto AM-1 is a type of physical and chemical transition.

  5. Towards Kinetic Modeling of Global Metabolic Networks Methylobacterium extorquens AM1 Growth as Validation

    Institute of Scientific and Technical Information of China (English)

    Ping Ao; Lik Wee Lee; Mary E. Lidstrom; Lan Yin; Xiaomei Zhu

    2008-01-01

    Here we report a systematic method for constructing a large scale kinetic metabolic model and its initial application to the modeling of central metabolism of Methylobacterium extorquens AM1, a methylotrophic and environmental important bacterium. Its central metabolic network includes formaldehyde metabolism, serine cycle, citric acid cycle, pentose phosphate pathway, ghiconeogensis, PHB synthesis and acetyl-CoA conversion pathway, respiration and energy metabolism. Through a systematic and consistent procedure of finding a set of parameters in the physiological range we overcome an outstanding difficulty in large scale kinetic modeling: the requirement for a massive number of enzymatic reaction parameters. We are able to construct the kinetic model based on general biological considerations and incomplete experimental kinetic parameters. Our method consists of the following major steps: 1) using a generic enzymatic rate equation to reduce the number of enzymatic parameters to a minimum set while still preserving their characteristics; 2) using a set of steady state fluxes and metabolite concenwations in the physiological range as the expected output steady state fluxes and metabolite concentrations for the kinetic model to restrict the parametric space of enzymatic reactions; 3) choosing enzyme constants K's and K'eqs optimized for reactions under physiological concentrations, if their experimental values are unknown; 4) for models which do not cover the entire metabolic network of the organisms, designing a dynamical exchange for the coupling between the metabolism represented in the model and the rest not included.

  6. Propuesta de descriptores para Acca sellowiana (Berg. Burret

    Directory of Open Access Journals (Sweden)

    María Puppo

    2014-12-01

    Full Text Available Guayabo del país o goiaba serrana [Acca sellowiana (Berg. Burret] es uno de los recursos fitogenéticos subutilizados más valiosos de Uruguay y Brasil. Este árbol de fruto comestible, es endémico de una estrecha región sudamericana que abarca el noreste uruguayo y sur de Brasil, donde su cultivo se limita al uso doméstico o a pequeños huertos comerciales. El uso de los materiales de la especie se ve limitado por el desconocimiento de la diversidad presente tanto en poblaciones naturales como en materiales cultivados. El objetivo de este trabajo fue la elaboración de una lista de descriptores que permita la caracterización y evaluación de los materiales para la conservación, uso sostenible e incorporación de diversidad en los programas de mejoramiento genético. Se elaboró una lista preliminar de 41 descriptores morfo-fenológicos de hoja, flor y fruto, que se aplicó in situ a 204 individuos pertenecientes a cuatro poblaciones silvestres del noreste del Uruguay. Con el método de Máxima Verosimilitud Restringida se estimaron los componentes de la varianza entre poblaciones (s²P, entre individuos dentro de poblaciones (s²I(P, entre muestras dentro de individuo (s²M(IP y sus intervalos de confianza utilizando un Modelo Lineal Mixto. Para la determinación del poder discriminante de las variables cuantitativas se adoptó como criterio estadístico la comparación de IC (límite inferior ICs²I(P>límite superior ICs²M(IP y se calculó la razón entre s²I(P/s²M(IP. Para las variables cualitativas se calculó el estadístico F para la determinación de las diferencias significativas entre individuos con el objetivo de identificar descriptores discriminantes de individuos. También se determinaron las variables que discriminan poblaciones. Se validaron siete descriptores cualitativos (forma de fruto, posición de los sépalos, color de pulpa, color interno de la cáscara, dureza de cáscara, clases de distancia estigma-estambres y

  7. The recent progress in proteochemometric modelling: focusing on target descriptors, cross-term descriptors and application scope.

    Science.gov (United States)

    Qiu, Tianyi; Qiu, Jingxuan; Feng, Jun; Wu, Dingfeng; Yang, Yiyan; Tang, Kailin; Cao, Zhiwei; Zhu, Ruixin

    2017-01-01

    As an extension of the conventional quantitative structure activity relationship models, proteochemometric (PCM) modelling is a computational method that can predict the bioactivity relations between multiple ligands and multiple targets. Traditional PCM modelling includes three essential elements: descriptors (including target descriptors, ligand descriptors and cross-term descriptors), bioactivity data and appropriate learning functions that link the descriptors to the bioactivity data. Since its appearance, PCM modelling has developed rapidly over the past decade by taking advantage of the progress of different descriptors and machine learning techniques, along with the increasing amounts of available bioactivity data. Specifically, the new emerging target descriptors and cross-term descriptors not only significantly increased the performance of PCM modelling but also expanded its application scope from traditional protein-ligand interaction to more abundant interactions, including protein-peptide, protein-DNA and even protein-protein interactions. In this review, target descriptors and cross-term descriptors, as well as the corresponding application scope, are intensively summarized. Additionally, we look forward to seeing PCM modelling extend into new application scopes, such as Target-Catalyst-Ligand systems, with the further development of descriptors, machine learning techniques and increasing amounts of available bioactivity data. © The Author 2016. Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

  8. Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding.

    Science.gov (United States)

    Ginex, Tiziana; Muñoz-Muriedas, Jordi; Herrero, Enric; Gibert, Enric; Cozzini, Pietro; Luque, F Javier

    2016-06-01

    We have recently reported the development and validation of quantum mechanical (QM)-based hydrophobic descriptors derived from the parametrized IEF/PCM-MST continuum solvation model for 3D-QSAR studies within the framework of the Hydrophobic Pharmacophore (HyPhar) method. In this study we explore the applicability of these descriptors to the analysis of selectivity fields. To this end, we have examined a series of 88 compounds with inhibitory activities against thrombin, trypsin and factor Xa, and the HyPhar results have been compared with 3D-QSAR models reported in the literature. The quantitative models obtained by combining the electrostatic and non-electrostatic components of the octanol/water partition coefficient yield results that compare well with the predictive potential of standard CoMFA and CoMSIA techniques. The results also highlight the potential of HyPhar descriptors to discriminate the selectivity of the compounds against thrombin, trypsin, and factor Xa. Moreover, the graphical representation of the hydrophobic maps provides a direct linkage with the pattern of interactions found in crystallographic structures. Overall, the results support the usefulness of the QM/MST-based hydrophobic descriptors as a complementary approach for disclosing structure-activity relationships in drug design and for gaining insight into the molecular determinants of ligand selectivity. Graphical Abstract Quantum Mechanical continuum solvation calculations performed with the IEF/PCM-MST method are used to derived atomic hydrophobic descriptors, which are then used to discriminate the selectivity of ligands against thrombin, trypsin and factor Xa. The descriptors provide complementary view to standard 3D-QSAR analysis, leading to a more comprehensive understanding of ligand recognition.

  9. Retrieval of Remote Sensing Images with Pattern Spectra Descriptors

    Directory of Open Access Journals (Sweden)

    Petra Bosilj

    2016-12-01

    Full Text Available The rapidly increasing volume of visual Earth Observation data calls for effective content based image retrieval solutions, specifically tailored for their high spatial resolution and heterogeneous content. In this paper, we address this issue with a novel local implementation of the well-known morphological descriptors called pattern spectra. They are computationally efficient histogram-like structures describing the global distribution of arbitrarily defined attributes of connected image components. Besides employing pattern spectra for the first time in this context, our main contribution lies in their dense calculation, at a local scale, thus enabling their combination with sophisticated visual vocabulary strategies. The Merced Landuse/Landcover dataset has been used for comparing the proposed strategy against alternative global and local content description methods, where the introduced approach is shown to yield promising performances.

  10. The influence of certain molecular descriptors of fecal elimination of angiotensin II receptor antagonists

    Directory of Open Access Journals (Sweden)

    Trbojević-Stanković Jasna B.

    2015-01-01

    Full Text Available Angiotensin II receptor antagonists (ARBs modulate the function of the renin-angiotensin-aldosterone system and are commonly prescribed antihypertensive drugs, especially in patients with renal failure. In this study, the relationship between several molecular properties of seven ARBs (candesartan, eprosartan, irbesartan, losartan, olmesartan, telmisartan, valsartan and their fecal elimination data obtained from the literature were investigated. The ARB molecular descriptors were calculated using three software packages. Simple linear regression analysis showed the best 2 correlation between fecal elimination data and lipophilicity descriptor, ClogP values (R2 = 0.725. Multiple linear regression was applied to examine the correlation of ARBs’ fecal elimination data with their lipophilicity and one additional, calculated descriptor. The best correlation (R2 = 0.909 with an acceptable probability value, P <0.05 was established between the ARB fecal elimination data and their lipophilicity and aqueous solubility data. Applying computed molecular descriptors for evaluating drug elimination is of great importance in drug research.

  11. PEMODELAN SENYAWA TURUNAN ASAM KARBAMAT SEBAGAI SENYAWA ANTIKANKER MENGGUNAKAN METODE SEMIEMPIRIS AM1

    Directory of Open Access Journals (Sweden)

    Senny Widyaningsih

    2007-11-01

    Full Text Available 4-N-carbamic acid-4’-dimetylpipodopylotoxin and its derivatives are compounds which are synthesized from etoposide (VP 16. These compounds are used as anticancer medicine because they inhibit DNA topoisomerase II enzyme. The enzyme participates in controlling breaking process of DNA double helix bounding in cancer cell. It makes cancer growing cease and dies because cell can not replicate. However, the compound insoluble in water, make a medicine resistant, inhibit metabolism system and poison. It needs to design a modification of new compounds from carbamic acid derivatives which have higher activity. Structure modification was done using Quantitative Structure Activity Relationship (QSAR which was a computational chemistry application in medicine design process. This research used semiempiris AM1 method to determine the best QSAR equation based on multilinear regression analysize, with log 1/IC50 as dependent variable and independent variables were atomic net charge of qN29, qC30, qO31, qO32, dipole moment, n-octanol-water coefficient partition (Log P, and polarity. The best QSAR equation in this research was : Log 1/IC50 = 4.871 + 12.738 qN29 + 33.183 qC30 + 28.015 qO31 – 3.6 x 10-2 polarity, with N = 13, r =0.907, SE = 0.13025, Fcount/Ftable = 1.901, PRESS = 0.1357. Based on the best QSAR equation, the prediction compounds were 1, 2, 3, 8, and 22 with each IC50 theoretical value were 0.032, 0.034, 0.036, and 0.098 µM.

  12. INVARIANT DESCRIPTOR LEARNING USING A SIAMESE CONVOLUTIONAL NEURAL NETWORK

    Directory of Open Access Journals (Sweden)

    L. Chen

    2016-06-01

    Full Text Available In this paper we describe learning of a descriptor based on the Siamese Convolutional Neural Network (CNN architecture and evaluate our results on a standard patch comparison dataset. The descriptor learning architecture is composed of an input module, a Siamese CNN descriptor module and a cost computation module that is based on the L2 Norm. The cost function we use pulls the descriptors of matching patches close to each other in feature space while pushing the descriptors for non-matching pairs away from each other. Compared to related work, we optimize the training parameters by combining a moving average strategy for gradients and Nesterov's Accelerated Gradient. Experiments show that our learned descriptor reaches a good performance and achieves state-of-art results in terms of the false positive rate at a 95 % recall rate on standard benchmark datasets.

  13. The Classification of HEp-2 Cell Patterns Using Fractal Descriptor.

    Science.gov (United States)

    Xu, Rudan; Sun, Yuanyuan; Yang, Zhihao; Song, Bo; Hu, Xiaopeng

    2015-07-01

    Indirect immunofluorescence (IIF) with HEp-2 cells is considered as a powerful, sensitive and comprehensive technique for analyzing antinuclear autoantibodies (ANAs). The automatic classification of the HEp-2 cell images from IIF has played an important role in diagnosis. Fractal dimension can be used on the analysis of image representing and also on the property quantification like texture complexity and spatial occupation. In this study, we apply the fractal theory in the application of HEp-2 cell staining pattern classification, utilizing fractal descriptor firstly in the HEp-2 cell pattern classification with the help of morphological descriptor and pixel difference descriptor. The method is applied to the data set of MIVIA and uses the support vector machine (SVM) classifier. Experimental results show that the fractal descriptor combining with morphological descriptor and pixel difference descriptor makes the precisions of six patterns more stable, all above 50%, achieving 67.17% overall accuracy at best with relatively simple feature vectors.

  14. Invariant Descriptor Learning Using a Siamese Convolutional Neural Network

    Science.gov (United States)

    Chen, L.; Rottensteiner, F.; Heipke, C.

    2016-06-01

    In this paper we describe learning of a descriptor based on the Siamese Convolutional Neural Network (CNN) architecture and evaluate our results on a standard patch comparison dataset. The descriptor learning architecture is composed of an input module, a Siamese CNN descriptor module and a cost computation module that is based on the L2 Norm. The cost function we use pulls the descriptors of matching patches close to each other in feature space while pushing the descriptors for non-matching pairs away from each other. Compared to related work, we optimize the training parameters by combining a moving average strategy for gradients and Nesterov's Accelerated Gradient. Experiments show that our learned descriptor reaches a good performance and achieves state-of-art results in terms of the false positive rate at a 95 % recall rate on standard benchmark datasets.

  15. Weighted measurement fusion Kalman estimator for multisensor descriptor system

    Science.gov (United States)

    Dou, Yinfeng; Ran, Chenjian; Gao, Yuan

    2016-08-01

    For the multisensor linear stochastic descriptor system with correlated measurement noises, the fused measurement can be obtained based on the weighted least square (WLS) method, and the reduced-order state components are obtained applying singular value decomposition method. Then, the multisensor descriptor system is transformed to a fused reduced-order non-descriptor system with correlated noise. And the weighted measurement fusion (WMF) Kalman estimator of this reduced-order subsystem is presented. According to the relationship of the presented non-descriptor system and the original descriptor system, the WMF Kalman estimator and its estimation error variance matrix of the original multisensor descriptor system are presented. The presented WMF Kalman estimator has global optimality, and can avoid computing these cross-variances of the local Kalman estimator, compared with the state fusion method. A simulation example about three-sensors stochastic dynamic input and output systems in economy verifies the effectiveness.

  16. Fingerprint identification using SIFT-based minutia descriptors and improved all descriptor-pair matching.

    Science.gov (United States)

    Zhou, Ru; Zhong, Dexing; Han, Jiuqiang

    2013-03-06

    The performance of conventional minutiae-based fingerprint authentication algorithms degrades significantly when dealing with low quality fingerprints with lots of cuts or scratches. A similar degradation of the minutiae-based algorithms is observed when small overlapping areas appear because of the quite narrow width of the sensors. Based on the detection of minutiae, Scale Invariant Feature Transformation (SIFT) descriptors are employed to fulfill verification tasks in the above difficult scenarios. However, the original SIFT algorithm is not suitable for fingerprint because of: (1) the similar patterns of parallel ridges; and (2) high computational resource consumption. To enhance the efficiency and effectiveness of the algorithm for fingerprint verification, we propose a SIFT-based Minutia Descriptor (SMD) to improve the SIFT algorithm through image processing, descriptor extraction and matcher. A two-step fast matcher, named improved All Descriptor-Pair Matching (iADM), is also proposed to implement the 1:N verifications in real-time. Fingerprint Identification using SMD and iADM (FISiA) achieved a significant improvement with respect to accuracy in representative databases compared with the conventional minutiae-based method. The speed of FISiA also can meet real-time requirements.

  17. Fingerprint Identification Using SIFT-Based Minutia Descriptors and Improved All Descriptor-Pair Matching

    Directory of Open Access Journals (Sweden)

    Jiuqiang Han

    2013-03-01

    Full Text Available The performance of conventional minutiae-based fingerprint authentication algorithms degrades significantly when dealing with low quality fingerprints with lots of cuts or scratches. A similar degradation of the minutiae-based algorithms is observed when small overlapping areas appear because of the quite narrow width of the sensors. Based on the detection of minutiae, Scale Invariant Feature Transformation (SIFT descriptors are employed to fulfill verification tasks in the above difficult scenarios. However, the original SIFT algorithm is not suitable for fingerprint because of: (1 the similar patterns of parallel ridges; and (2 high computational resource consumption. To enhance the efficiency and effectiveness of the algorithm for fingerprint verification, we propose a SIFT-based Minutia Descriptor (SMD to improve the SIFT algorithm through image processing, descriptor extraction and matcher. A two-step fast matcher, named improved All Descriptor-Pair Matching (iADM, is also proposed to implement the 1:N verifications in real-time. Fingerprint Identification using SMD and iADM (FISiA achieved a significant improvement with respect to accuracy in representative databases compared with the conventional minutiae-based method. The speed of FISiA also can meet real-time requirements.

  18. Video shot boundary detection using motion activity descriptor

    CERN Document Server

    Amel, Abdelati Malek; Abdellatif, Mtibaa

    2010-01-01

    This paper focus on the study of the motion activity descriptor for shot boundary detection in video sequences. We interest in the validation of this descriptor in the aim of its real time implementation with reasonable high performances in shot boundary detection. The motion activity information is extracted in uncompressed domain based on adaptive rood pattern search (ARPS) algorithm. In this context, the motion activity descriptor was applied for different video sequence.

  19. LOAD: Local Orientation Adaptive Descriptor for Texture and Material Classification

    OpenAIRE

    Qi, Xianbiao; Zhao, Guoying; Shen, Linlin; Li, Qingquan; Pietikainen, Matti

    2015-01-01

    In this paper, we propose a novel local feature, called Local Orientation Adaptive Descriptor (LOAD), to capture regional texture in an image. In LOAD, we proposed to define point description on an Adaptive Coordinate System (ACS), adopt a binary sequence descriptor to capture relationships between one point and its neighbors and use multi-scale strategy to enhance the discriminative power of the descriptor. The proposed LOAD enjoys not only discriminative power to capture the texture informa...

  20. Heliconia phenotypic diversity based on qualitative descriptors.

    Science.gov (United States)

    Guimarães, W N R; Martins, L S S; Castro, C E F; Carvalho Filho, J L S; Loges, V

    2014-04-17

    The aim of this study was to characterize Heliconia genotypes phenotypically using 26 qualitative descriptors. The evaluations were conducted in five flowering stems per clump in three replicates of 22 Heliconia genotypes. Data were subjected to multivariate analysis, the Mahalanobis dissimilarity measure was estimated, and the dendrogram was generated using the nearest neighbor method. From the values generated by the dissimilarity matrix and the clusters formed among the Heliconia genotypes studied, the phenotypic characterizations that best differentiated the genotypes were: pseudostem and wax green tone (light or dark green), leaf-wax petiole, the petiole hair, cleft margin at the base of the petiole, midrib underside shade of green, wax midrib underside, color sheet (light or dark green), unequal lamina base, torn limb, inflorescence-wax, position of inflorescence, bract leaf in apex, twisting of the rachis, and type of bloom. These results will be applied in the preparation of a catalog for Heliconia descriptors, in the selection of different genotypes with most promising characteristics for crosses, and for the characterization of new genotypes to be introduced in germplasm collections.

  1. Object classification and detection with context kernel descriptors

    DEFF Research Database (Denmark)

    Pan, Hong; Olsen, Søren Ingvor; Zhu, Yaping

    2014-01-01

    Context information is important in object representation. By embedding context cue of image attributes into kernel descriptors, we propose a set of novel kernel descriptors called Context Kernel Descriptors (CKD) for object classification and detection. The motivation of CKD is to use spatial...... consistency of image attributes or features defined within a neighboring region to improve the robustness of descriptor matching in kernel space. For feature selection, Kernel Entropy Component Analysis (KECA) is exploited to learn a subset of discriminative CKD. Different from Kernel Principal Component...

  2. A robust HOG-based descriptor for pattern recognition

    Science.gov (United States)

    Diaz-Escobar, Julia; Kober, Vitaly

    2016-09-01

    The Histogram of Oriented Gradients (HOG) is a popular feature descriptor used in computer vision and image processing. The technique counts occurrences of gradient orientation in localized portions of an image. The descriptor is sensible to the presence in images of noise, nonuniform illumination, and low contrast. In this work, we propose a robust HOG-based descriptor using the local energy model and phase congruency approach. Computer simulation results are presented for recognition of objects in images affected by additive noise, nonuniform illumination, and geometric distortions using the proposed and conventional HOG descriptors.

  3. Image matching with an improved descriptor based on SIFT

    Science.gov (United States)

    Hu, Xuemei; Ding, Yan

    2017-01-01

    In this paper, we propose a novel 30-dimension descriptor named SIFTRO(SIFT of Ring Order) to promote the matching speed, which is generated from 3 local ring areas. A new element reordering method is presented to ensure the descriptor's rotation invariance. To obtain the best scale factor for SIFTRO descriptor, the weight hierarchy decision model based on AHP is designed. The experiments show that the SIFTRO descriptor inherits the advantages of the invariance to image scaling, rotation and affine, and it also speeds up greatly in image matching, while the precision is improved compared with that of original SIFT.

  4. Role of descriptors in predicting the dissolution energy of embedded oxides and the bulk modulus of oxide-embedded iron

    Science.gov (United States)

    Takahashi, Keisuke; Tanaka, Yuzuru

    2017-01-01

    Oxide-embedded bulk iron is investigated in terms of first principles calculations and data mining. Twenty-nine oxides are embedded into a vacancy site of iron where first principles calculations are performed and the resulting calculations are stored as a data set. A prediction of the dissolution energy of oxides within iron and the bulk modulus of oxide-embedded iron is performed using machine learning. In particular, support vector machine (SVM) and linear regression (LR) are implemented where descriptors for determining the dissolution energy and bulk modulus are revealed. With trained SVM and LR, the prediction of the dissolution energy for different oxides in iron and the inverse problem—deriving the corresponding descriptor variables from a desired bulk modulus—are achieved. The physical origin behind the chosen descriptors is also revealed where manipulating each individual descriptor within a multidimensional space allows for the prediction of the dissolution energy and bulk modulus. Thus, predictions of physical phenomena are, in principle, achievable if the appropriate descriptors are determined.

  5. Mammographic density descriptors of novel phantom images: effect of clustered lumpy backgrounds

    Science.gov (United States)

    Li, Yanpeng; Brennan, Patrick C.; Ryan, Elaine

    2014-03-01

    Mammographic breast density (MBD) is a risk factor for breast cancer. Both qualitative and quantitative methods have been used to evaluate MBD. However as it is impossible to measure the actual weight or volume of fibroglandular tissue evident on a mammogram, therefore it is hard to know the true correlation between measured mammographic density and the fibroglandular tissue volume. A phantom system has been developed that represents glandular tissue within an adipose tissue structure. Although a previous study has found strong correlation between the synthesised glandular mass and several image descriptors, it is not known if the correlation is still present when a high level of background noise is introduced. The background noise is required to more realistically simulate clinical image appearance. The aim of this study is to investigate if the correlation between percentage density, integrated density, and standard deviation of mean grey value of the whole phantom and simulated glandular tissue mass is affected by background noise being added to the phantom images. For a set of one hundred phantom mammographic images, clustered lumpy backgrounds were synthesised and superimposed onto phantom images. The correlation between the synthesised glandular mass and the image descriptors were calculated. The results showed the correlation is strong and statistically significant for the above three descriptors with r is 0.7597, 0.8208, and 0.7167 respectively. This indicates these descriptors may be used to assess breast fibroglandular tissue content of the breast using mammographic images.

  6. Molecular design and QSARs/QSPRs with molecular descriptors family.

    Science.gov (United States)

    Bolboacă, Sorana D; Jäntschi, Lorentz; Diudea, Mircea V

    2013-06-01

    The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and integrated to calculate MDF members. The MDF methodology was implemented and the software is available online (http://l.academicdirect.org/Chemistry/SARs/MDF_SARs/). This integrative tool was developed in order to maximize performance, functionality, efficiency and portability. The MDF methodology is able to provide reliable and valid multiple linear regression models. Furthermore, in many cases, the MDF models were better than the published results in the literature in terms of correlation coefficients (statistically significant Steiger's Z test at a significance level of 5%) and/or in terms of values of information criteria and Kubinyi function. The MDF methodology developed and implemented as a platform for investigating and characterizing quantitative relationships between the chemical structure and the activity/property of active compounds was used on more than 50 study cases. In almost all cases, the methodology allowed obtaining of QSAR/QSPR models improved in explanatory power of structure-activity and structure-property relationships. The algorithms applied in the computation of geometric and topological descriptors (useful in modeling physicochemical or biological properties of molecules) and those used in searching for reliable and valid multiple linear regression models certain enrich the pool of low-cost low-time drug design tools.

  7. An in silico method for predicting Ames activities of primary aromatic amines by calculating the stabilities of nitrenium ions.

    Science.gov (United States)

    Bentzien, Jörg; Hickey, Eugene R; Kemper, Raymond A; Brewer, Mark L; Dyekjaer, Jane D; East, Stephen P; Whittaker, Mark

    2010-02-22

    In this paper, we describe an in silico first principal approach to predict the mutagenic potential of primary aromatic amines. This approach is based on the so-called "nitrenium hypothesis", which was developed by Ford et al. in the early 1990s. This hypothesis asserts that the mutagenic effect for this class of molecules is mediated through the transient formation of a nitrenium ion and that the stability of this cation is correlated with the mutagenic potential. Here we use quantum mechanical calculations at different levels of theory (semiempirical AM1, ab initio HF/3-21G, HF/6-311G(d,p), and DFT/B3LYP/6-311G(d,p)) to compute the stability of nitrenium ions. When applied to a test set of 257 primary aromatic amines, we show that this method can correctly differentiate between Ames active and inactive compounds, and furthermore that it is able to rationalize and predict SAR trends within structurally related chemical series. For this test set, the AM1 nitrenium stability calculations are found to provide a good balance between speed and accuracy, resulting in an overall accuracy of 85%, and sensitivity and specificity of 91% and 72%, respectively. The nitrenium-based predictions are also compared to the commercial software packages DEREK, MULTICASE, and the MOE-Toxicophore descriptor. One advantage of the approach presented here is that the calculation of relative stabilities results in a continuous spectrum of activities and not a simple yes/no answer. This allows us to observe and rationalize subtle trends due to the different electrostatic properties of the organic molecules. Our results strongly indicate that nitrenium ion stability calculations should be used as a complementary approach to assist the medicinal chemist in prioritizing and selecting nonmutagenic primary aromatic amines during preclinical drug discovery programs.

  8. Pole assignment in descriptor periodic systems

    Institute of Scientific and Technical Information of China (English)

    FAN; Hung-Yuan; LIN; Wen-Wei; XU; Shufang

    2005-01-01

    In this paper a pole assignment problem is considered for the descriptor linear discrete-time periodic systems, which is using the periodic proportional-derivative feedback to modify a given system such that the closed loop system has a specified selfconjugate set of eigenvalues. It is shown that the complete reachability of an open loop periodic system is equivalent to the possibility of assigning an arbitrary set of the eigenvalues to the system by choosing the suitable periodic proportional-derivative feedback.A computational approach is also proposed to solve the problem, which uses the reliable numerical techniques based on the orthogonal transformations. Numerical examples are presented to illustrate the effectiveness of the proposed approach.

  9. Aggregating local image descriptors into compact codes.

    Science.gov (United States)

    Jégou, Hervé; Perronnin, Florent; Douze, Matthijs; Sánchez, Jorge; Pérez, Patrick; Schmid, Cordelia

    2012-09-01

    This paper addresses the problem of large-scale image search. Three constraints have to be taken into account: search accuracy, efficiency, and memory usage. We first present and evaluate different ways of aggregating local image descriptors into a vector and show that the Fisher kernel achieves better performance than the reference bag-of-visual words approach for any given vector dimension. We then jointly optimize dimensionality reduction and indexing in order to obtain a precise vector comparison as well as a compact representation. The evaluation shows that the image representation can be reduced to a few dozen bytes while preserving high accuracy. Searching a 100 million image data set takes about 250 ms on one processor core.

  10. Identification of an upstream regulatory sequence that mediates the transcription of mox genes in Methylobacterium extorquens AM1.

    Science.gov (United States)

    Zhang, Meng; FitzGerald, Kelly A; Lidstrom, Mary E

    2005-11-01

    A multiple A-tract sequence has been identified in the promoter regions for the mxaF, pqqA, mxaW, mxbD and mxcQ genes involved in methanol oxidation in Methylobacterium extorquens AM1, a facultative methylotroph. Site-directed mutagenesis was exploited to delete or change this conserved sequence. Promoter-xylE transcriptional fusions were used to assess promoter activity in these mutants. A fiftyfold drop in the XylE activity was observed for the mxaF and pqqA promoters without this sequence, and a five- to sixfold drop in the XylE activity was observed for the mxbD and mxcQ promoters without this sequence. Mutants were generated in the chromosomal copies in which this sequence was either deleted or altered, and these mutants were unable to grow on methanol. When one of these sequences was added to Plac of Escherichia coli, which is a weak constitutive promoter in M. extorquens AM1, the activity increased two- to threefold. These results suggest that this sequence is essential for normal expression of these genes in M. extorquens AM1, and may serve as a general enhancer element for genetic constructs in this bacterium.

  11. Sparse B-spline polynomial descriptors for human activity recognition

    NARCIS (Netherlands)

    Oikonomopoulos, Antonios; Pantic, Maja; Patras, Ioannis

    2009-01-01

    The extraction and quantization of local image and video descriptors for the subsequent creation of visual codebooks is a technique that has proved very effective for image and video retrieval applications. In this paper we build on this concept and propose a new set of visual descriptors that

  12. Domain-Size Pooling in Local Descriptors: DSP-SIFT

    OpenAIRE

    Dong, Jingming; Soatto, Stefano

    2014-01-01

    We introduce a simple modification of local image descriptors, such as SIFT, based on pooling gradient orientations across different domain sizes, in addition to spatial locations. The resulting descriptor, which we call DSP-SIFT, outperforms other methods in wide-baseline matching benchmarks, including those based on convolutional neural networks, despite having the same dimension of SIFT and requiring no training.

  13. A Multiphilic Descriptor for Chemical Reactivity and Selectivity

    CERN Document Server

    Padmanabhan, J; Elango, M; Subramanian, V; Krishnamoorthy, B S; Gutierrez-Oliva, S; Toro-Labbe, A; Roy, D R; Chattaraj, P K

    2007-01-01

    In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Toro-Labbe and coworkers (Morell, C.; Grand, A.; Toro-Labbe, A. J. Phys. Chem. A. 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic (Wk+) and electrophilic (Wk-) condensed philicity functions. This descriptor is capable of simultaneously explaining the nucleophilicity and electrophilicity of the given atomic sites in the molecule. Variation of these quantities along the path of a soft reaction is also analyzed. Predictive ability of this descriptor has been successfully tested on the selected systems and reactions. Corresponding force profiles are also analyzed in some representative cases. Also, to study the intra- and intermolecular reactivities another related descriptor namely, the nucleophilicity excess (DelW-+) for a nucleophile, over the electrophilicity in it has been d...

  14. In silico modelling of permeation enhancement potency in Caco-2 monolayers based on molecular descriptors and random forest

    DEFF Research Database (Denmark)

    Welling, Søren Havelund; Clemmensen, Line Katrine Harder; Buckley, Stephen T.

    2015-01-01

    has been developed.The random forest-QSAR model was based upon Caco-2 data for 41 surfactant-like permeation enhancers from Whitehead et al. (2008) and molecular descriptors calculated from their structure.The QSAR model was validated by two test-sets: (i) an eleven compound experimental set with Caco...

  15. DEVELOPING CEFR ILLUSTRATIVE DESCRIPTORS OF ASPECTS OF MEDIATION

    Directory of Open Access Journals (Sweden)

    Brian North

    2016-04-01

    Full Text Available This article reports on a project commissioned and coordinated by the Council of Europe to develop descriptors for the category ‘Mediation’ in the Common European Framework of Reference for Languages. Mediation is the fourth communicative language activity presented in CEFR Chapter 4, complementing reception, interaction and production. Descriptors for mediation had not been developed in the 1993–6 Swiss National Research Project that produced the original set of illustrative descriptors for the CEFR. The work took place in the context of a wider 2013–6 project to provide an extended set of CEFR illustrative descriptors. The article describes the way in which the approach taken to mediation in the project is broader than the one taken in the presentation of mediation in the CEFR text in 2001. In addition to information transfer (conveying received information the new scheme also embraces the construction of meaning and relational mediation: the process of establishing and managing interpersonal relationships in order to create a positive, collaborative environment. Descriptors were also developed for other, related, areas. The article briefly summarises the three phases of validation to which the draft descriptors were subjected before being calibrated to the mathematic scale underlying the CEFR’s levels and descriptors.

  16. JET ENGINE INLET DISTORTION SCREEN AND DESCRIPTOR EVALUATION

    Directory of Open Access Journals (Sweden)

    Jiří Pečinka

    2017-02-01

    Full Text Available Total pressure distortion is one of the three basic flow distortions (total pressure, total temperature and swirl distortion that might appear at the inlet of a gas turbine engine (GTE during operation. Different numerical parameters are used for assessing the total pressure distortion intensity and extent. These summary descriptors are based on the distribution of total pressure in the aerodynamic interface plane. There are two descriptors largely spread around the world, however, three or four others are still in use and can be found in current references. The staff at the University of Defence decided to compare the most common descriptors using basic flow distortion patterns in order to select the most appropriate descriptor for future department research. The most common descriptors were identified based on their prevalence in widely accessible publications. The construction and use of these descriptors are reviewed in the paper. Subsequently, they are applied to radial, angular, and combined distortion patterns of different intensities and with varied mass flow rates. The tests were performed on a specially designed test bench using an electrically driven standalone industrial centrifugal compressor, sucking air through the inlet of a TJ100 small turbojet engine. Distortion screens were placed into the inlet channel to create the desired total pressure distortions. Of the three basic distortions, only the total pressure distortion descriptors were evaluated. However, both total and static pressures were collected using a multi probe rotational measurement system.

  17. Determination of descriptors for polycyclic aromatic hydrocarbons and related compounds by chromatographic methods and liquid-liquid partition in totally organic biphasic systems.

    Science.gov (United States)

    Ariyasena, Thiloka C; Poole, Colin F

    2014-09-26

    Retention factors on several columns and at various temperatures using gas chromatography and from reversed-phase liquid chromatography on a SunFire C18 column with various mobile phase compositions containing acetonitrile, methanol and tetrahydrofuran as strength adjusting solvents are combined with liquid-liquid partition coefficients in totally organic biphasic systems to calculate descriptors for 23 polycyclic aromatic hydrocarbons and eighteen related compounds of environmental interest. The use of a consistent protocol for the above measurements provides descriptors that are more self consistent for the estimation of physicochemical properties (octanol-water, air-octanol, air-water, aqueous solubility, and subcooled liquid vapor pressure). The descriptor in this report tend to have smaller values for the L and E descriptors and random differences in the B and S descriptors compared with literature sources. A simple atom fragment constant model is proposed for the estimation of descriptors from structure for polycyclic aromatic hydrocarbons. The new descriptors show no bias in the prediction of the air-water partition coefficient for polycyclic aromatic hydrocarbons unlike the literature values.

  18. Binary descriptor-based dense line-scan stereo matching

    Science.gov (United States)

    Valentín, Kristián; Huber-Mörk, Reinhold; Štolc, Svorad

    2017-01-01

    We present a line-scan stereo system and descriptor-based dense stereo matching for high-performance vision applications. The stochastic binary local descriptor (STABLE) descriptor is a local binary descriptor that builds upon the principles of compressed sensing theory. The most important properties of STABLE are the independence of the descriptor length from the matching window size and the possibility that more than one pair of pixels contributes to a single-descriptor bit. Individual descriptor bits are computed by comparing image intensities over pairs of balanced random subsets of pixels chosen from the whole described area. On a synthetic as well as real-world examples, we demonstrate that STABLE provides competitive or superior performance than other state-of-the-art local binary descriptors in the task of dense stereo matching. The real-world example is derived from line-scan binocular stereo imaging, i.e., two line-scan cameras are observing the same object line and 2-D images are generated due to relative motion. We show that STABLE performs significantly better than the census transform and local binary patterns (LBP) in all considered geometric and radiometric distortion categories to be expected in practical applications of stereo vision. Moreover, we show as well that STABLE provides comparable or better matching quality than the binary robust-independent elementary features descriptor. The low computational complexity and flexible memory footprint make STABLE well suited for most hardware architectures. We present quantitative results based on the Middlebury stereo dataset as well as illustrative results for road surface reconstruction.

  19. Similarity boosted quantitative structure-activity relationship--a systematic study of enhancing structural descriptors by molecular similarity.

    Science.gov (United States)

    Girschick, Tobias; Almeida, Pedro R; Kramer, Stefan; Stålring, Jonna

    2013-05-24

    The concept of molecular similarity is one of the most central in the fields of predictive toxicology and quantitative structure-activity relationship (QSAR) research. Many toxicological responses result from a multimechanistic process and, consequently, structural diversity among the active compounds is likely. Combining this knowledge, we introduce similarity boosted QSAR modeling, where we calculate molecular descriptors using similarities with respect to representative reference compounds to aid a statistical learning algorithm in distinguishing between different structural classes. We present three approaches for the selection of reference compounds, one by literature search and two by clustering. Our experimental evaluation on seven publicly available data sets shows that the similarity descriptors used on their own perform quite well compared to structural descriptors. We show that the combination of similarity and structural descriptors enhances the performance and that a simple stacking approach is able to use the complementary information encoded by the different descriptor sets to further improve predictive results. All software necessary for our experiments is available within the cheminformatics software framework AZOrange.

  20. Descriptors for Pentane-2,4-dione and Its Derivatives.

    Science.gov (United States)

    Abraham, Michael H; Acree, William E

    2017-01-01

    We have used equations for partition coefficients of compounds from water and the gas phase to various solvents to obtain descriptors for pentane-2,4-dione and 21 of its derivatives. These descriptors can then be used to estimate further partition coefficients into a wide variety of solvents. The descriptors also yield information about the properties of pentane-2,4-dione and its derivatives. Pentane-2,4-dione and its alkyl derivatives are quite polar, with substantial hydrogen bond basicity but with no hydrogen bond acidity. In contrast 1,1,1-trifluoropentane-2,4-dione and hexafluoropentan-2,4-dione have significant hydrogen bond acidities.

  1. Dissipativity Analysis of Descriptor Systems Using Image Space Characterization

    Directory of Open Access Journals (Sweden)

    Liang Qiao

    2014-01-01

    Full Text Available In this paper, we analyze the dissipativity for descriptor systems with impulsive behavior based on image space analysis. First, a new image space is used to characterize state responses for descriptor systems. Based on such characterization and an integral property of delta function, a new necessary and sufficient condition for the dissipativity of descriptor systems is derived using the linear matrix inequality (LMI approach. Also, some of the earlier related results on dissipativity for linear systems are investigated in the framework proposed in this paper. Finally, two examples are given to show the validity of the derived results.

  2. Correlation of Critical Micelle Concentration of Sodium Alkyl Benzenesulfonates with Molecular Descriptors

    Institute of Scientific and Technical Information of China (English)

    2006-01-01

    The hydrophobic-hydrophilic segment geometries of 36 sodium alkyl benzenesulfonates were fully optimized and calculated by abini-tio RHF/6-31G(d), quantum chemical data such as the charge density, the energy of molecular orbital and the dipole moment were obtained. Based on two topological descriptors and one quantum chemical descriptor, a significant quantitative structure-property relationship (QSPR) model for the critical micelle concentration (cmc) of sodium alkyl benzenesulfonate surfactants was obtained by using the multiple linear regression technique. The good correlation coefficient of R2 (0.980) and cross-validation correlation coefficient R2cv (0.974) indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm of cmc and the dipole moment of surfactant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient.

  3. Molecular Descriptors Family on Structure Activity Relationships 3. Antituberculotic Activity of some Polyhydroxyxanthones

    Directory of Open Access Journals (Sweden)

    Sorana BOLBOACĂ

    2005-06-01

    Full Text Available The antituberculotic activity of some polyhydroxyxanthones was estimated using the Molecular Descriptors Family on Structure Activity Relationships methodology. From a total number of 298110 real and distinct calculated descriptors, 94843 were significantly different and entered into multiple linear regression analysis. The best performing bi-varied model was obtained by use of all polyhydroxyxanthones. The MDF SAR model was validated splitting the molecules into training and test sets. A correlated correlations analysis was applied in other to compare the MDF SAR models with the previous SAR model. The prediction ability of antituberculotic activity of polyhydroxyxanthones with MDF SAR methodology is sustained by three arguments: leave-one-out procedure, training vs. test procedure, and the correlated correlations analysis. Looking at the bi-varied MDF SAR model, we can conclude that the antituberculotic activity of polyhydroxyxanthones is almost of geometrical nature (99% and is strongly dependent on partial atomic charge and group electronegativity.

  4. Design of Skin Penetration Enhancers Using Replacement Methods for the Selection of the Molecular Descriptors

    Directory of Open Access Journals (Sweden)

    Beshoy Abdelmalek

    2012-07-01

    Full Text Available Transdermal delivery of certain drugs is challenging because of skin barrier resistance. This study focuses on the implementation of feature-selection algorithms to design chemical penetration enhancers. A database, consisting of 145 polar and nonpolar chemicals, was chosen for the investigation. Replacement, enhanced replacement and stepwise algorithms were applied to identify relevant structural properties of these compounds. The descriptors were calculated using Molecular Modeling Pro™ Plus. Based on the coefficient of determination, the replacement methods outperformed the stepwise approach in selecting the features that best correlated with the flux enhancement ratio. An artificial neural network model was built to map a subset of descriptors from sixty-one nonpolar enhancers onto the output vector. The R2 value improved from 0.68, for a linear model, to 0.74, which shows that the improved framework might be effective in the design of compounds with user-defined properties.

  5. Identification of Electronic and Structural Descriptors of Adenosine Analogues Related to Inhibition of Leishmanial Glyceraldehyde-3-Phosphate Dehydrogenase

    Directory of Open Access Journals (Sweden)

    Norka B. H. Lozano

    2013-04-01

    Full Text Available Quantitative structure–activity relationship (QSAR studies were performed in order to identify molecular features responsible for the antileishmanial activity of 61 adenosine analogues acting as inhibitors of the enzyme glyceraldehyde 3-phosphate dehydrogenase of Leishmania mexicana (LmGAPDH. Density functional theory (DFT was employed to calculate quantum-chemical descriptors, while several structural descriptors were generated with Dragon 5.4. Variable selection was undertaken with the ordered predictor selection (OPS algorithm, which provided a set with the most relevant descriptors to perform PLS, PCR and MLR regressions. Reliable and predictive models were obtained, as attested by their high correlation coefficients, as well as the agreement between predicted and experimental values for an external test set. Additional validation procedures were carried out, demonstrating that robust models were developed, providing helpful tools for the optimization of the antileishmanial activity of adenosine compounds.

  6. Molecular interaction fields vs. quantum-mechanical-based descriptors in the modelling of lipophilicity of platinum(IV) complexes.

    Science.gov (United States)

    Ermondi, Giuseppe; Caron, Giulia; Ravera, Mauro; Gabano, Elisabetta; Bianco, Sabrina; Platts, James A; Osella, Domenico

    2013-03-14

    We report QSAR calculations using VolSurf descriptors to model the lipophilicity of 53 Pt(iv) complexes with a diverse range of axial and equatorial ligands. Lipophilicity is measured using an efficient HPLC method. Previous models based on a subset of these data are shown to be inadequate, due to incompatibility of whole molecule descriptors between carboxylato and hydroxido ligands. Instead, the interaction surfaces of complexes with various probes are used as independent descriptors. Partial least squares modelling using three latent variables results in an accurate (R(2) = 0.92) and robust model (Q(2) = 0.87) of lipophilicity, that moreover highlights the importance of size and hydrophobicity terms and the modest relevance of hydrogen bonding.

  7. Correlation between electronic parameters and corrosion inhibition of benzothiazole derivatives- NMR parameters as important and neglected descriptors

    Science.gov (United States)

    Behzadi, Hadi; Forghani, Ali

    2017-03-01

    The relation between electronic properties and corrosion inhibitive performance of three benzothiazole derivatives 1,3-benzothiazol-2-amine (BTA), 6-methyl-1,3-benzothiazol-2-amine (MBTA) and 2-amino-1,3-benzthiazole-6-thiol (TBTA) has been investigated by density functional theory. The electronic properties including EHOMO, ELUMO and related parameters were calculated at the B3LYP/6-311++G(d,p) level. The chemical shielding CS tensors were introduced as important and neglected descriptors to evaluate inhibitive efficiency of corrosion inhibitors. Nuclear independent chemical shift (NICS) components, as an aromaticity criterion, were also investigated as local descriptor. Polarizability and CS descriptors, as second rank tensors, show the best correlations with inhibition efficiencies of studied inhibitors.

  8. Fractal and Euclidean descriptors of platelet shape.

    Science.gov (United States)

    Kraus, Max-Joseph; Neeb, Heiko; Strasser, Erwin F

    2014-01-01

    Platelet shape change is a dynamic membrane surface process that exhibits remarkable morphological heterogeneity. Once the outline of an irregular shape is identified and segmented from a digital image, several mathematical descriptors can be applied to numerical characterize the irregularity of the shapes surface. 13072 platelet outlines (PLO) were segmented automatically from 1928 microscopic images using a newly developed algorithm for the software product Matlab R2012b. The fractal dimension (FD), circularity, eccentricity, area and perimeter of each PLO were determined. 972 PLO were randomly assigned for computer-assisted manual measurement of platelet diameter as well as number, width and length of filopodia per platelet. FD can be used as a surrogate parameter for determining the roughness of the PLO and circularity can be used as a surrogate to estimate the number and length of filopodia. The relationship between FD and perimeter of the PLO reveals the existence of distinct groups of platelets with significant structural differences which may be caused by platelet activation. This new method allows for the standardized continuous numerical classification of platelet shape and its dynamic change, which is useful for the analysis of altered platelet activity (e.g. inflammatory diseases, contact activation, drug testing).

  9. Gait Recognition based on Dynamic Texture descriptors

    Directory of Open Access Journals (Sweden)

    B. Abdolahi

    2013-09-01

    Full Text Available The human movement analysis is an attractive topic in biometric research. Recent studies indicate that people have considerable ability to recognize others by their natural walking. Therefore, gait recognition has obtained great interest in biometric systems. The common biometrics is usually time-consuming, limited and collaborative. These drawbacks pose major challenges to the recognition process. Gait analysis is inconspicuous, needs no contact, is difficult to hide and can be evaluated at distance. This paper presents a bag of word method for gait recognition based on dynamic textures. Dynamic textures combine appearance and motion information. Since human walking has statistical variations in both spatial and temporal space, it can be described with dynamic texture features. To obtain these features, we extract spatiotemporal interest points and describe them by a dynamic texture descriptor. Afterwards, the hierarchical K-means as a clustering algorithm is applied to obtain the visual dictionary of video-words. As a result, human walking is represented as a histogram of video-words occurrences. The performance of our method is evaluated on two dataset: the KTH and IXMAS multiview datasets.

  10. Impact sound insulation descriptors in the Nordic building regulations – Overview special rules and benefits of changing descriptors

    DEFF Research Database (Denmark)

    Hagberg, Klas; Rasmussen, Birgit

    2010-01-01

    of similarities. However, the descriptors and other rules differ more than what is obvious at the first glance. The present use of different descriptors and additional rules is partly a heritage from the past and partly caused by later national revisions without cooperation with the other Nordic countries...... insulation requirements and is related to an equivalent paper about airborne sound insulation requirements. The papers also describe the major benefits of reducing the number of special rules and of changing descriptors to those which best support protection of the residents and development of the building...... industry, both aspects in consideration of the European perspective and cooperation in COST Action TU0901....

  11. Airborne sound insulation descriptors in the Nordic building regulations - Overview special rules and benefits of changing descriptors

    DEFF Research Database (Denmark)

    Helimäki, Heikki; Rasmussen, Birgit

    2010-01-01

    of similarities. However, the descriptors and other rules differ more than what is obvious at the first glance. The present use of different descriptors and additional rules is partly a heritage from the past and partly caused by later national revisions without cooperation with the other Nordic countries...... insulation requirements and is related to an equivalent paper about impact sound insulation requirements. The papers also describe the major benefits of reducing the number of special rules and of changing descriptors to those which best support protection of the residents and development of the building...... industry, both aspects in consideration of the European perspective and cooperation in COST Action TU0901....

  12. A QSPR STUDY OF NORMAL BOILING POINT OF ORGANIC COMPOUNDS (ALIPHATIC ALKANES USING MOLECULAR DESCRIPTORS

    Directory of Open Access Journals (Sweden)

    B. Souyei

    2013-12-01

    Full Text Available A quantitative structure–property relationship (QSPR study is carried out to develop correlations that relate the molecular structures of organic compounds (Aliphatic Alkanes to their normal boiling point (NBP and two correlations were proposed for constitutionals and connectivity indices Models. The correlations are simple in application with good accuracy, which provide an easy, direct and relatively accurate way to calculate NBP. Such calculation gives us a model that gives results in remarkable correlations with the descriptors of blokes constitutionals (CON, and connectivity indices (CI (R2 = 0.950, δ = 0.766 (R2 = 0.969, δ = 0.782 respectively.

  13. Urology Tag Ontology Project: Standardizing Social Media Communication Descriptors.

    Science.gov (United States)

    Kutikov, Alexander; Woo, Henry H; Catto, James W

    2016-02-01

    Standardizing social media hashtag descriptors is likely to facilitate communication and promote collaboration in both health care provider and patient communities. Copyright © 2015 European Association of Urology. Published by Elsevier B.V. All rights reserved.

  14. Tracking image features with PCA-SURF descriptors

    CSIR Research Space (South Africa)

    Pancham, A

    2015-05-01

    Full Text Available The tracking of moving points in image sequences requires unique features that can be easily distinguished. However, traditional feature descriptors are of high dimension, leading to larger storage requirement and slower computation. In this paper...

  15. Extension of Kalman-Yakubovich-Popov lemma to descriptor systems

    NARCIS (Netherlands)

    Camlibel, M.K.; Frasca, R.

    2007-01-01

    This paper studies concepts of passivity and positive realness for regular descriptor systems. A complete analogue of the well-known Kalman-Yakubovich-Popov lemma is presented. Some of the earlier related results are recovered from the provided results.

  16. Learning to assign binary weights to binary descriptor

    Science.gov (United States)

    Huang, Zhoudi; Wei, Zhenzhong; Zhang, Guangjun

    2016-10-01

    Constructing robust binary local feature descriptors are receiving increasing interest due to their binary nature, which can enable fast processing while requiring significantly less memory than their floating-point competitors. To bridge the performance gap between the binary and floating-point descriptors without increasing the computational cost of computing and matching, optimal binary weights are learning to assign to binary descriptor for considering each bit might contribute differently to the distinctiveness and robustness. Technically, a large-scale regularized optimization method is applied to learn float weights for each bit of the binary descriptor. Furthermore, binary approximation for the float weights is performed by utilizing an efficient alternatively greedy strategy, which can significantly improve the discriminative power while preserve fast matching advantage. Extensive experimental results on two challenging datasets (Brown dataset and Oxford dataset) demonstrate the effectiveness and efficiency of the proposed method.

  17. Characterization of recommended banana cultivars using morphological and molecular descriptors

    Directory of Open Access Journals (Sweden)

    Onildo Nunes de Jesus

    2009-01-01

    Full Text Available New banana varieties with superior agronomical characteristics have been developed through introductionand/or genetic breeding. In order to guarantee its marketing and intellectual property, these new varieties need to becharacterized by efficient inheritable qualitative morphological and molecular descriptors. The aim of the research was tocharacterize recommended banana varieties using qualitative morphological and molecular descriptors. Twelve genotypeswere analyzed using 61 morphological descriptors where 17 were related to the plant, 24 to the bunch and 20 regarding theflower. Eighty-one molecular markers; 47 RAPD primers and 34 SSR primers were used. The morphological and moleculardescriptors were efficient in the characterization and identification of specific characteristics for most of the varieties evaluated.Plant and inflorescence descriptors presented the greatest variability of characteristics that can facilitate its use for cultivarprotection and registration

  18. Shape descriptors for mode-shape recognition and model updating

    Science.gov (United States)

    Wang, W.; Mottershead, J. E.; Mares, C.

    2009-08-01

    The most widely used method for comparing mode shapes from finite elements and experimental measurements is the Modal Assurance Criterion (MAC), which returns a single numerical value and carries no explicit information on shape features. New techniques, based on image processing (IP) and pattern recognition (PR) are described in this paper. The Zernike moment descriptor (ZMD), Fourier descriptor (FD), and wavelet descriptor (WD), presented in this article, are the most popular shape descriptors having properties that include efficiency of expression, robustness to noise, invariance to geometric transformation and rotation, separation of local and global shape features and computational efficiency. The comparison of mode shapes is readily achieved by assembling the shape features of each mode shape into multi-dimensional shape feature vectors (SFVs) and determining the distances separating them.

  19. Verbal descriptors influence hypothalamic response to low-calorie drinks

    Science.gov (United States)

    Veldhuizen, Maria G.; Nachtigal, Danielle J.; Flammer, Linda J.; de Araujo, Ivan E.; Small, Dana M.

    2013-01-01

    Messages describing foods constitute a pervasive form of reward cueing. Different descriptions may produce particular appeal depending upon the individual. To examine the extent to which verbal descriptors and individual differences interact to influence food preferences, we used functional magnetic resonance imaging to measure brain responses to the same low-calorie drinks preceded by the spoken verbal descriptor “treat” or “healthy” in 27 subjects varying in BMI, eating style and reward sensitivity. Subjects also sampled a prototypical milkshake treat. Despite the fact that the verbal descriptor had no influence on pleasantness ratings, preferential responses to the low-calorie drinks labeled “treat” vs. “healthy” were observed in the midbrain and hypothalamus. These same regions were also preferentially responsive to the prototypical treat. These results reveal a previously undocumented influence of verbal descriptors on brain circuits regulating energy homeostasis. PMID:24049739

  20. Recognizing shipbuilding parts using artificial neural networks and Fourier descriptors

    OpenAIRE

    Sanders, David

    2009-01-01

    A pattern recognition system is described for recognizing shipbuilding parts using artificial neural networks and Fourier descriptors. The system uses shape contour information that is invariant of size, translation, and rotation. Fourier descriptors provide information, and the neural networks make decisions about the shapes. A brief review of the current state of the art is included, and results from testing show that the system distinguished between various shapes and proved to be a valid ...

  1. Robustness analysis for a class of nonlinear descriptor systems

    Institute of Scientific and Technical Information of China (English)

    吴敏; 张凌波; 何勇

    2004-01-01

    The robustness analysis problem of a class of nonlinear descriptor systems is studied. Nonlinear matrix inequality which has the good computation property of convex feasibility is employed to derive some sufficient conditions to guarantee that the nonlinear descriptor systems have robust disturbance attenuation performance, which avoids the computational difficulties in conversing nonlinear matrix and Hamilton-Jacobi inequality. The computation property of convex feasibility of nonlinear matrix inequality makes it possible to apply the results of nonlinear robust control to practice.

  2. Generalized regularity and regularizability of rectangular descriptor systems

    Institute of Scientific and Technical Information of China (English)

    Guangren DUAN; Yan CHEN

    2007-01-01

    The notion of generalized regularity is proposed for rectangular descriptor systems. Generalized regularizability of a rectangular descriptor system via different feedback forms is considered. Necessary and sufficient conditions for generalized regularizability are obtained, which are only dependent upon the open-loop coefficient matrices. It is also shown that under these necessary and sufficient conditions, all the generalized regularizing feedback controllers form a Zarisky open set. A numerical example demonstrates the proposed results.

  3. Finding the Best Feature Detector-Descriptor Combination

    DEFF Research Database (Denmark)

    Dahl, Anders Lindbjerg; Aanæs, Henrik; Pedersen, Kim Steenstrup

    2011-01-01

    matching is an interplay of both detector and descriptor methodology. Our main contribution is to evaluate the performance of some of the most popular descriptor and detector combinations on the DTU Robot dataset, which is a very large dataset with massive amounts of systematic data aimed at two view...... collaborating that using affine invariant feature detectors carries a statistical significant advantage on general scene types....

  4. Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 2. Application of the novel 3D molecular descriptors to QSAR/QSPR studies.

    Science.gov (United States)

    Consonni, Viviana; Todeschini, Roberto; Pavan, Manuela; Gramatica, Paola

    2002-01-01

    In a previous paper the theory of the new molecular descriptors called GETAWAY (GEometry, Topology, and Atom-Weights AssemblY) was explained. These descriptors have been proposed with the aim of matching 3D-molecular geometry, atom relatedness, and chemical information. In this paper prediction ability in structure-property correlations of GETAWAY descriptors has been tested extensively by analyzing the regressions of these descriptors for selected properties of some reference compound classes. Moreover, the general performance of the new descriptors in QSAR/QSPR has been evaluated with respect to other well-known sets of molecular descriptors.

  5. A minimal descriptor of an ancestral recombinations graph

    Directory of Open Access Journals (Sweden)

    Palamara Pier

    2011-02-01

    Full Text Available Abstract Background Ancestral Recombinations Graph (ARG is a phylogenetic structure that encodes both duplication events, such as mutations, as well as genetic exchange events, such as recombinations: this captures the (genetic dynamics of a population evolving over generations. Results In this paper, we identify structure-preserving and samples-preserving core of an ARG G and call it the minimal descriptor ARG of G. Its structure-preserving characteristic ensures that all the branch lengths of the marginal trees of the minimal descriptor ARG are identical to that of G and the samples-preserving property asserts that the patterns of genetic variation in the samples of the minimal descriptor ARG are exactly the same as that of G. We also prove that even an unbounded G has a finite minimal descriptor, that continues to preserve certain (graph-theoretic properties of G and for an appropriate class of ARGs, our estimate (Eqn 8 as well as empirical observation is that the expected reduction in the number of vertices is exponential. Conclusions Based on the definition of this lossless and bounded structure, we derive local properties of the vertices of a minimal descriptor ARG, which lend itself very naturally to the design of efficient sampling algorithms. We further show that a class of minimal descriptors, that of binary ARGs, models the standard coalescent exactly (Thm 6.

  6. Proposal for qualitative and quantitative descriptors to characterise bamboo germplasm

    Directory of Open Access Journals (Sweden)

    Andressa Leal Generoso

    Full Text Available ABSTRACT Bamboo is a genetic resource with evident potential for use from construction until the recovery of degraded areas. Although, characterization and evaluation studies involving bamboo species are scarce and it is difficult to define a list of specific descriptors to better meet the different genres and or bamboo species. Thus, the objective of this work were propose and test the effectiveness of qualitative and quantitative descriptors for phenotypic characterization and the study of genetic diversity among six species of bamboo introduced in Brazil. Fifteen qualitative and nine quantitative descriptors were proposed and tested in clones with one year of planting. Individuals belonging to six species of bamboo (Bambusa vulgaris, Bambusa vulgaris var. vittata, Drepanostachyum falcatum, Dendrocalamus latiforus, Phyllostachys aurea var. albovariegada and Phyllostachys edulis were characterized on the basis of vegetative descriptors, pseudopetiole, sheath, ligule, gems and culm. The genetic divergence between the clones was estimated by the methods of grouping of Tocher and UPGMA with use of average Euclidean distance and the principal component in two-dimensional plane. Qualitative and quantitative descriptors proposed were efficient to differentiate the six species studied and quantify genetic diversity. The quantitative descriptor of sheath length was the largest contributor to differentiate the species studied.

  7. Structural descriptor database: a new tool for sequence-based functional site prediction

    Directory of Open Access Journals (Sweden)

    Vasconcelos Ana

    2008-11-01

    Full Text Available Abstract Background The Structural Descriptor Database (SDDB is a web-based tool that predicts the function of proteins and functional site positions based on the structural properties of related protein families. Structural alignments and functional residues of a known protein set (defined as the training set are used to build special Hidden Markov Models (HMM called HMM descriptors. SDDB uses previously calculated and stored HMM descriptors for predicting active sites, binding residues, and protein function. The database integrates biologically relevant data filtered from several databases such as PDB, PDBSUM, CSA and SCOP. It accepts queries in fasta format and predicts functional residue positions, protein-ligand interactions, and protein function, based on the SCOP database. Results To assess the SDDB performance, we used different data sets. The Trypsion-like Serine protease data set assessed how well SDDB predicts functional sites when curated data is available. The SCOP family data set was used to analyze SDDB performance by using training data extracted from PDBSUM (binding sites and from CSA (active sites. The ATP-binding experiment was used to compare our approach with the most current method. For all evaluations, significant improvements were obtained with SDDB. Conclusion SDDB performed better when trusty training data was available. SDDB worked better in predicting active sites rather than binding sites because the former are more conserved than the latter. Nevertheless, by using our prediction method we obtained results with precision above 70%.

  8. Thermodynamics of organic chemical hydration: QSPR models using physicochemical HYBOT descriptors.

    Science.gov (United States)

    Raevsky, O A; Liplavskiy, Y V; Raevskaya, O E; Mannhold, R

    2009-07-01

    Stable and predictive quantitative structure-property relationship (QSPR) models of thermodynamics of chemical hydration (changes in Gibbs energy, DeltaG(air/water), enthalpy, DeltaH(air/water) and entropy DeltaS(air/water)) were obtained on the basis of physicochemical descriptors calculated by the HYBOT program. The structurally diverse training set (n = 151) and test set (n = 37) included 13 mono-functional chemical classes. The applied HYBOT descriptors comprise molecular polarizability alpha (as a volume-related term), the sum of partial negative charges on all atoms in a molecule SigmaQ(-) (as an electrostatic term) and the sum of H-bond acceptor and donor factors SigmaC(a) and SigmaC(d) (as H-bond terms). Final equations for changes in Gibbs energy and enthalpy provided good statistical criteria and standard deviations on the level of errors of experimental determinations. All four above-mentioned terms essentially contribute to hydration enthalpy and each of them increases negative values of enthalpy. Hydration Gibbs energy predominantly depends on hydrogen bonding between solute and water molecules. Steric and electrostatic terms act in opposite directions and partly compensate each other. Changes in entropy correlate with increasing H-bond acceptor ability, whereas the other three descriptors exhibit inverse correlations.

  9. A novel method for protein-ligand binding affinity prediction and the related descriptors exploration.

    Science.gov (United States)

    Li, Shuyan; Xi, Lili; Wang, Chengqi; Li, Jiazhong; Lei, Beilei; Liu, Huanxiang; Yao, Xiaojun

    2009-04-30

    In this study, a novel method was developed to predict the binding affinity of protein-ligand based on a comprehensive set of structurally diverse protein-ligand complexes (PLCs). The 1300 PLCs with binding affinity (493 complexes with K(d) and 807 complexes with K(i)) from the refined dataset of PDBbind Database (release 2007) were studied in the predictive model development. In this method, each complex was described using calculated descriptors from three blocks: protein sequence, ligand structure, and binding pocket. Thereafter, the PLCs data were rationally split into representative training and test sets by full consideration of the validation of the models. The molecular descriptors relevant to the binding affinity were selected using the ReliefF method combined with least squares support vector machines (LS-SVMs) modeling method based on the training data set. Two final optimized LS-SVMs models were developed using the selected descriptors to predict the binding affinities of K(d) and K(i). The correlation coefficients (R) of training set and test set for K(d) model were 0.890 and 0.833. The corresponding correlation coefficients for the K(i) model were 0.922 and 0.742, respectively. The prediction method proposed in this work can give better generalization ability than other recently published methods and can be used as an alternative fast filter in the virtual screening of large chemical database. (c) 2008 Wiley Periodicals, Inc.

  10. Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

    Energy Technology Data Exchange (ETDEWEB)

    Grabow, L

    2011-08-18

    The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the analysis of reaction mechanisms and trends across the periodic table allow for the fast screening for new catalytic materials and have lead to first examples of computational discoveries of new materials. The underlying principles of the descriptor-based approach are the existence of relations between the surface electronic structure, adsorption energies and activation barriers that result in volcano-shaped activity plots as function of simple descriptors, such as atomic binding energies or the d-band center. Linear scaling relations have been established between the adsorption energies of hydrogen-containing molecules such as CH{sub x}, NH{sub x}, OH{sub x} and SH{sub x} and the C, N O and S adsorption energies on transition-metal surfaces. Transition-state energies have also been shown to scale linearly with adsorption energies in a similar fashion. Recently, a single transition state scaling relation has been identified for a large number of C-C, C-O, C-N, N-O, N-N, and O-O coupling reactions. The scaling relations provide a powerful tool for the investigation of reaction mechanisms and the prediction of potential energy surfaces. They limit the number of independent variables to a few, typically adsorption energies of key atoms. Using this information as input to a microkinetic model provides an understanding of trends in catalytic activity across the transition metals. In most cases a volcano-shaped relation between activity and the key variables, the descriptors, is observed. In the present paper we will provide an example of the approach outlined above and show how one can obtain an understanding of activity/selectivity trends of a reaction with just a few new calculations.

  11. The application of new HARD-descriptor available from the CORAL software to building up NOAEL models.

    Science.gov (United States)

    Toropova, Alla P; Toropov, Andrey A; Marzo, Marco; Escher, Sylvia E; Dorne, Jean Lou; Georgiadis, Nikolaos; Benfenati, Emilio

    2017-03-30

    Continuous QSAR models have been developed and validated for the prediction of no-observed-adverse-effect (NOAEL) in rats, using training and test sets from the Fraunhofer RepDose® database and EFSA's Chemical Hazards Database: OpenFoodTox. This paper demonstrates that the HARD index, as an integrated attribute of SMILES, improves the prediction power of NOAEL values using the continuous QSAR models and Monte Carlo simulations. The HARD-index is a line of eleven symbols, which represents the presence, or absence of eight chemical elements (nitrogen, oxygen, sulfur, phosphorus, fluorine, chlorine, bromine, and iodine) and different kinds of chemical bonds (double bond, triple bond, and stereo chemical bond). Optimal molecular descriptors calculated with the Monte Carlo technique (maximization of correlation coefficient between the descriptor and endpoint) give satisfactory predictive models for NOAEL. Optimal molecular descriptors calculated in this way with the Monte Carlo technique (maximization of correlation coefficient between the descriptor and endpoint) give amongst the best results available in the literature. The models are built up in accordance with OECD principles. Copyright © 2017 Elsevier Ltd. All rights reserved.

  12. Benefits of high gradient solidification for creep and low cycle fatigue of AM1 single crystal superalloy

    Energy Technology Data Exchange (ETDEWEB)

    Steuer, S., E-mail: Susanne.Steuer@ensma.fr [Institut Pprime, CNRS – ENSMA – Université de Poitiers, UPR CNRS 3346, Department of Physics and Mechanics of Materials, ENSMA – Téléport 2, 1 avenue Clément Ader, BP 40109, 86961 Futuroscope Chasseneuil Cedex (France); Villechaise, P. [Institut Pprime, CNRS – ENSMA – Université de Poitiers, UPR CNRS 3346, Department of Physics and Mechanics of Materials, ENSMA – Téléport 2, 1 avenue Clément Ader, BP 40109, 86961 Futuroscope Chasseneuil Cedex (France); Pollock, T.M. [Materials Department, University of California Santa Barbara, Santa Barbara, CA 93106-5050 (United States); Cormier, J. [Institut Pprime, CNRS – ENSMA – Université de Poitiers, UPR CNRS 3346, Department of Physics and Mechanics of Materials, ENSMA – Téléport 2, 1 avenue Clément Ader, BP 40109, 86961 Futuroscope Chasseneuil Cedex (France)

    2015-10-01

    The influence of high thermal gradient processing on the creep and low cycle fatigue properties of the AM1 Ni-based single crystal superalloy has been studied. Isothermal creep (from 750 °C up to 1200 °C) and low cycle fatigue (750 °C and 950 °C) experiments were performed for AM1 alloy solidified with a conventional radiation cooled (Bridgman) and higher thermal gradient liquid-metal cooled (LMC) casting process to produce coarse and finer-scaled dendritic structures, respectively. There was no significant effect of the casting technique on creep properties, due to the very similar microstructures (γ′-size and γ-channel width) established after full heat treatment of both Bridgman and LMC samples. For low cycle fatigue properties, the benefit of the higher gradient LMC process was dependent on the testing temperature. At 750 °C, cracks primarily initiated at pores created by solidification shrinkage in both Bridgman and LMC samples. Samples produced by the LMC technique demonstrated fatigue lives up to 4 times longer, compared to the Bridgman samples, due to refined porosity. At 950 °C the low cycle fatigue properties of the LMC and conventionally solidified material were not distinguishable due to a shift of crack initiation sites from internal pores to oxidized surface layers or near-surface pores. The benefit of the LMC approach was, however, apparent in fatigue at 950 °C when testing in a vacuum environment. Based on these results, a crack initiation model based on the local slip activity close to casting defect is proposed.

  13. Bioconversion of methanol to value-added mevalonate by engineered Methylobacterium extorquens AM1 containing an optimized mevalonate pathway.

    Science.gov (United States)

    Zhu, Wen-Liang; Cui, Jin-Yu; Cui, Lan-Yu; Liang, Wei-Fan; Yang, Song; Zhang, Chong; Xing, Xin-Hui

    2016-03-01

    Methylotrophic biosynthesis using methanol as a feedstock is a promising and attractive method to solve the over-dependence of the bioindustry on sugar feedstocks derived from grains that are used for food. In this study, we introduced and engineered the mevalonate pathway into Methylobacterium extorquens AM1 to achieve high mevalonate production from methanol, which could be a platform for terpenoid synthesis. We first constructed a natural operon (MVE) harboring the mvaS and mvaE genes from Enterococcus faecalis as well as an artificial operon (MVH) harboring the hmgcs1 gene from Blattella germanica and the tchmgr gene from Trypanosoma cruzi that encoded enzymes with the highest reported activities. We achieved mevalonate titers of 56 and 66 mg/L, respectively, in flask cultivation. Introduction of the phaA gene from Ralstonia eutropha into the operon MVH increased the mevalonate titer to 180 mg/L, 3.2-fold higher than that of the natural operon MVE. Further modification of the expression level of the phaA gene by regulating the strength of the ribosomal binding site resulted in an additional 20 % increase in mevalonate production to 215 mg/L. A fed-batch fermentation of the best-engineered strain yielded a mevalonate titer of 2.22 g/L, which was equivalent to an overall yield and productivity of 28.4 mg mevalonate/g methanol and 7.16 mg/L/h, respectively. The production of mevalonate from methanol, which is the initial, but critical step linking methanol with valuable terpenoids via methylotrophic biosynthesis, represents a proof of concept for pathway engineering in M. extorquens AM1.

  14. USB: ultrashort binary descriptor for fast visual matching and retrieval.

    Science.gov (United States)

    Zhang, Shiliang; Tian, Qi; Huang, Qingming; Gao, Wen; Rui, Yong

    2014-08-01

    Currently, many local descriptors have been proposed to tackle a basic issue in computer vision: duplicate visual content matching. These descriptors either are represented as high-dimensional vectors relatively expensive to extract and compare or are binary codes limited in robustness. Bag-of-visual words (BoWs) model compresses local features into a compact representation that allows for fast matching and scalable indexing. However, the codebook training, high-dimensional feature extraction, and quantization significantly degrade the flexibility and efficiency of BoWs model. In this paper, we study an alternative to current local descriptors and BoWs model by extracting the ultrashort binary descriptor (USB) and a compact auxiliary spatial feature from each keypoint detected in images. A typical USB is a 24-bit binary descriptor, hence it directly quantizes visual clues of image keypoints to about 16 million unique IDs. USB allows fast image matching and indexing and avoids the expensive codebook training and feature quantization in BoWs model. The spatial feature complementarily captures the spatial configuration in neighbor region of each keypoint, hence is used to filter mismatched USBs in a cascade verification. In image matching task, USB shows promising accuracy and nearly one-order faster speed than SIFT. We also test USB in retrieval tasks on UKbench, Oxford5K, and 1.2 million distractor images. Comparisons with recent retrieval methods manifest the competitive accuracy, memory consumption, and significantly better efficiency of our approach.

  15. Gun bore flaw image matching based on improved SIFT descriptor

    Science.gov (United States)

    Zeng, Luan; Xiong, Wei; Zhai, You

    2013-01-01

    In order to increase the operation speed and matching ability of SIFT algorithm, the SIFT descriptor and matching strategy are improved. First, a method of constructing feature descriptor based on sector area is proposed. By computing the gradients histogram of location bins which are parted into 6 sector areas, a descriptor with 48 dimensions is constituted. It can reduce the dimension of feature vector and decrease the complexity of structuring descriptor. Second, it introduce a strategy that partitions the circular region into 6 identical sector areas starting from the dominate orientation. Consequently, the computational complexity is reduced due to cancellation of rotation operation for the area. The experimental results indicate that comparing with the OpenCV SIFT arithmetic, the average matching speed of the new method increase by about 55.86%. The matching veracity can be increased even under some variation of view point, illumination, rotation, scale and out of focus. The new method got satisfied results in gun bore flaw image matching. Keywords: Metrology, Flaw image matching, Gun bore, Feature descriptor

  16. Descriptor and Folksonomy Concurrence in Education Related Scholarly Research

    Directory of Open Access Journals (Sweden)

    Robert Bruce

    2008-09-01

    Full Text Available Folksonomies are a decentralized yet collaborative form of classification based on user-defined keywords (also known as tags. Although this uncontrolled method of classification lacks rules for term standardization and usage, it has potential for organizational patterns and an emerging vocabulary (terminology. The objective of this research is to analyze the descriptors and tags from journal articles indexed in the Education Resources Information Center (ERIC and the folksonomy-based website CiteULike to determine overlap between the controlled and uncontrolled vocabularies. Metadata from 2,786 journal articles indexed in ERIC and CiteULike was collected using Perl and MySQL. The total metadata was comprised of 2,899 unique ERIC descriptors, 3,176 unique CiteULike tags, and 1,083 unique CiteULike users. An analysis of this metadata revealed that 240 of the CiteULike tags matched ERIC descriptors. The low number of tag-descriptor matches in this research indicates that CiteULike users do not use the same terminology as subject specialists who maintain descriptors in the ERIC thesaurus.

  17. pK(a) prediction from "Quantum Chemical Topology" descriptors.

    Science.gov (United States)

    Harding, A P; Wedge, D C; Popelier, P L A

    2009-08-01

    Knowing the pK(a) of a compound gives insight into many properties relevant to many industries, in particular the pharmaceutical industry during drug development processes. In light of this, we have used the theory of Quantum Chemical Topology (QCT), to provide ab initio descriptors that are able to accurately predict pK(a) values for 228 carboxylic acids. This Quantum Topological Molecular Similarity (QTMS) study involved the comparison of 5 increasingly more expensive levels of theory to conclude that HF/6-31G(d) and B3LYP/6-311+G(2d,p) provided an accurate representation of the compounds studies. We created global and subset models for the carboxylic acids using Partial Least Square (PLS), Support Vector Machines (SVM), and Radial Basis Function Neural Networks (RBFNN). The models were extensively validated using 4-, 7-, and 10-fold cross-validation, with the validation sets selected based on systematic and random sampling. HF/6-31G(d) in conjunction with SVM provided the best statistics when taking into account the large increase in CPU time required to optimize the geometries at the B3LYP/6-311+G(2d,p) level. The SVM models provided an average q(2) value of 0.886 and an RMSE value of 0.293 for all the carboxylic acids, a q(2) of 0.825 and RMSE of 0.378 for the ortho-substituted acids, a q(2) of 0.923 and RMSE of 0.112 for the para- and meta-substituted acids, and a q(2) of 0.906 and RMSE of 0.268 for the aliphatic acids. Our method compares favorably to ACD/Laboratories, VCCLAB, SPARC, and ChemAxon's pK(a) prediction software based of the RMSE calculated by the leave-one-out method.

  18. Fast global interactive volume segmentation with regional supervoxel descriptors

    Science.gov (United States)

    Luengo, Imanol; Basham, Mark; French, Andrew P.

    2016-03-01

    In this paper we propose a novel approach towards fast multi-class volume segmentation that exploits supervoxels in order to reduce complexity, time and memory requirements. Current methods for biomedical image segmentation typically require either complex mathematical models with slow convergence, or expensive-to-calculate image features, which makes them non-feasible for large volumes with many objects (tens to hundreds) of different classes, as is typical in modern medical and biological datasets. Recently, graphical models such as Markov Random Fields (MRF) or Conditional Random Fields (CRF) are having a huge impact in different computer vision areas (e.g. image parsing, object detection, object recognition) as they provide global regularization for multiclass problems over an energy minimization framework. These models have yet to find impact in biomedical imaging due to complexities in training and slow inference in 3D images due to the very large number of voxels. Here, we define an interactive segmentation approach over a supervoxel space by first defining novel, robust and fast regional descriptors for supervoxels. Then, a hierarchical segmentation approach is adopted by training Contextual Extremely Random Forests in a user-defined label hierarchy where the classification output of the previous layer is used as additional features to train a new classifier to refine more detailed label information. This hierarchical model yields final class likelihoods for supervoxels which are finally refined by a MRF model for 3D segmentation. Results demonstrate the effectiveness on a challenging cryo-soft X-ray tomography dataset by segmenting cell areas with only a few user scribbles as the input for our algorithm. Further results demonstrate the effectiveness of our method to fully extract different organelles from the cell volume with another few seconds of user interaction.

  19. A Novel Local Structure Descriptor for Color Image Retrieval

    Directory of Open Access Journals (Sweden)

    Zhiyong Zeng

    2016-02-01

    Full Text Available A novel local structure descriptor (LSD for color image retrieval is proposed in this paper. Local structures are defined based on a similarity of edge orientation, and LSD is constructed using the underlying colors in local structures with similar edge direction. LSD can effectively combine color, texture and shape as a whole for image retrieval. LSH integrates the advantages of both statistical and structural texture description methods, and it possesses high indexing capability and low dimensionality. In addition, the proposed feature extraction algorithm does not need to train on a large scale training datasets, and it can extract local structure histogram based on LSD. The experimental results on the Corel image databases show that the descriptor has a better image retrieval performance than other descriptors.

  20. On the Alignment of Shapes Represented by Fourier Descriptors

    DEFF Research Database (Denmark)

    Sjöstrand, Karl; Ericsson, Anders; Larsen, Rasmus

    2006-01-01

    The representation of shapes by Fourier descriptors is a time-honored technique that has received relatively little attention lately. Nevertheless, it has many benefits and is applicable for describing a range of medical structures in two dimensions. Delineations in medical applications often...... consist of continuous outlines of structures, where no information of correspondence between samples exist. In this article, we discuss an alignment method that works directly with the functional representation of Fourier descriptors, and that is optimal in a least-squares sense. With corresponding...... represented by common landmarks can be constructed in an automatic fashion. If the aligned Fourier descriptors are inverse transformed from the frequency domain to the spatial domain, a set of roughly aligned landmarks are obtained. The positions of these are then adjusted along the contour of the objects...

  1. Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach.

    Science.gov (United States)

    Kar, Supratik; Gajewicz, Agnieszka; Puzyn, Tomasz; Roy, Kunal; Leszczynski, Jerzy

    2014-09-01

    Nanotechnology has evolved as a frontrunner in the development of modern science. Current studies have established toxicity of some nanoparticles to human and environment. Lack of sufficient data and low adequacy of experimental protocols hinder comprehensive risk assessment of nanoparticles (NPs). In the present work, metal electronegativity (χ), the charge of the metal cation corresponding to a given oxide (χox), atomic number and valence electron number of the metal have been used as simple molecular descriptors to build up quantitative structure-toxicity relationship (QSTR) models for prediction of cytotoxicity of metal oxide NPs to bacteria Escherichia coli. These descriptors can be easily obtained from molecular formula and information acquired from periodic table in no time. It has been shown that a simple molecular descriptor χox can efficiently encode cytotoxicity of metal oxides leading to models with high statistical quality as well as interpretability. Based on this model and previously published experimental results, we have hypothesized the most probable mechanism of the cytotoxicity of metal oxide nanoparticles to E. coli. Moreover, the required information for descriptor calculation is independent of size range of NPs, nullifying a significant problem that various physical properties of NPs change for different size ranges. Copyright © 2014 Elsevier Inc. All rights reserved.

  2. Image feature detectors and descriptors foundations and applications

    CERN Document Server

    Hassaballah, Mahmoud

    2016-01-01

    This book provides readers with a selection of high-quality chapters that cover both theoretical concepts and practical applications of image feature detectors and descriptors. It serves as reference for researchers and practitioners by featuring survey chapters and research contributions on image feature detectors and descriptors. Additionally, it emphasizes several keywords in both theoretical and practical aspects of image feature extraction. The keywords include acceleration of feature detection and extraction, hardware implantations, image segmentation, evolutionary algorithm, ordinal measures, as well as visual speech recognition. .

  3. Accumulation of different visual feature descriptors in a coherent framework

    DEFF Research Database (Denmark)

    Jessen, Jeppe Barsøe; Pilz, Florian; Kraft, Dirk;

    2011-01-01

    We present a temporal accumulation scheme which disambiguates different kinds of visual 3D descriptors within one coherent framework. The accumulation consists of a twofold process: First, by means of a Bayesian filtering outliers become eliminated and second, the precision of the extracted...... information becomes enhanced by means of an unscented Kalman filtering process. It is a particular property of our algorithm to be able to deal with different kinds of visual descriptors by the very same mechanism. We show quantitative and qualitative results....

  4. Photovoltaic yield: correction method for the mismatch between the solar spectrum and the reference ASTMG AM1.5G spectrum

    Directory of Open Access Journals (Sweden)

    Mambrini Thomas

    2015-01-01

    Full Text Available We propose a method for a spectral correction of the predicted PV yield and we show the importance of the spectral mismatch on the solar cell. Indeed, currently predicted PV yield are made considering solar irradiation, ambient temperature, incidence angle and partially (or not the solar spectrum. However, the solar spectrum is not always the same. It varies depending on the site location, atmospheric conditions, time of the day...This may impact the photovoltaic solar cells differently according to their technology (crystalline Silicon, thin film, multi-junctions... This paper presents a method for calculating the correction of the short-circuit current of a photovoltaic cell due to the mismatch of the solar spectrum with the reference ASTM AM1.5G spectrum, for a specific site, throughout the year, using monthly data of AERONET (AErosol RObotic NETwork established by NASA and CNRS and the model SMARTS (simple model for atmospheric transmission of sunshine developed by the NREL. We applied this correction method on the site of Palaiseau (France, 48.7°N, 2.2°E, 156 m, close to our laboratory, just for comparison and the example of Blida (Algeria, 36°N, 2°E, 230 m is given for one year. This example illustrates the importance of this spectral correction to better estimate the photovoltaic yield. To be more precise, instead of modeling the solar spectral distribution, one can measure it with a spectro-radiometer, and then, derive the spectral mismatch correction. Some of our typical measurements are presented in this paper.

  5. Impulse Controllability : From Descriptor Systems to Higher Order DAEs

    NARCIS (Netherlands)

    Kalpana Kalaimani, Rachel; Praagman, Cornelis; Belur, Madhu N.

    2016-01-01

    Impulsive solutions in LTI dynamical systems have received ample attention, but primarily for descriptor systems, i.e., first order Differential Algebraic Equations (DAEs). This paper focuses on the impulsive behavior of higher order dynamical systems and analyzes the causes of impulses in the conte

  6. Aquaculture Thesaurus: Descriptors Used in the National Aquaculture Information System.

    Science.gov (United States)

    Lanier, James A.; And Others

    This document provides a listing of descriptors used in the National Aquaculture Information System (NAIS), a computer information storage and retrieval system on marine, brackish, and freshwater organisms. Included are an explanation of how to use the document, subject index terms, and a brief bibliography of the literature used in developing the…

  7. Unevenness Point Descriptor for Terrain Analysis in Mobile Robot Applications

    Directory of Open Access Journals (Sweden)

    Mauro Bellone

    2013-07-01

    The proposed algorithm is based on the analysis of the normal vector of a surface obtained through Principal Component Analysis and it leads to the definition of a novel, so defined, Unevenness Point Descriptor. Experimental results, obtained with vehicles operating in indoor and outdoor environments, are presented to validate this approach.

  8. Establishment of an in silico phospholipidosis prediction method using descriptors related to molecular interactions causing phospholipid-compound complex formation.

    Science.gov (United States)

    Haranosono, Yu; Nemoto, Shingo; Kurata, Masaaki; Sakaki, Hideyuki

    2016-04-01

    Although phospholipidosis (PLD) often affects drug development, there is no convenient in vitro or in vivo test system for PLD detection. In this study, we developed an in silico PLD prediction method based on the PLD-inducing mechanism. We focused on phospholipid (PL)-compound complex formation, which inhibits PL degradation by phospholipase. Thus, we used some molecular interactions, such as electrostatic interactions, hydrophobic interactions, and intermolecular forces, between PL and compounds as descriptors. First, we performed descriptor screening for intermolecular force and then developed a new in silico PLD prediction using descriptors related to molecular interactions. Based on the screening, we identified molecular refraction (MR) as a descriptor of intermolecular force. It is known that ClogP and most-basic pKa can be used for PLD prediction. Thereby, we developed an in silico prediction method using ClogP, most-basic pKa, and MR, which were related to hydrophobic interactions, electrostatic interactions, and intermolecular forces. In addition, a resampling method was used to determine the cut-off values for each descriptor. We obtained good results for 77 compounds as follows: sensitivity = 95.8%, specificity = 75.9%, and concordance = 88.3%. Although there is a concern regarding false-negative compounds for pKa calculations, this predictive ability will be adequate for PLD screening. In conclusion, the mechanism-based in silico PLD prediction method provided good prediction ability, and this method will be useful for evaluating the potential of drugs to cause PLD, particularly in the early stage of drug development, because this method only requires knowledge of the chemical structure.

  9. Survey of descriptors on cigarette packs: still misleading consumers?

    Science.gov (United States)

    Peace, Jo; Wilson, Nick; Hoek, Janet; Edwards, Richard; Thomson, George

    2009-09-25

    In September 2008, the New Zealand (NZ) Commerce Commission issued a warning to the major tobacco companies to remove "light" and "mild" descriptors from cigarette packaging. Despite published evidence that suggested tobacco companies had started colour-coding their packs in anticipation of the Commission's decision, the investigation did not consider more general misleading packaging. This study explored changes in tobacco packaging that had been introduced to the New Zealand market, by surveying descriptors used on cigarette packs after the Commerce Commission's warning. A convenience sample of discarded cigarette packs were collected in four cities and six towns/rural areas between November 2008 and January 2009. The majority of packs (93%) were collected in the capital city (Wellington). Information on the descriptors and pack colours was analysed. Four percent of the 1208 packs collected still included the terms "light" and "mild". Almost half the packs (42%) used a colour word (e.g. red, blue, gold) as a descriptor to indicate mildness or strength. A further 18% used other words that suggested mildness/strength (e.g. "subtle", "mellow"). A quarter of packs used a descriptor that did not connote either mildness or strength; however, the majority of these packs still appeared to be colour-coded. Although the words "light" and "mild" have been largely removed from tobacco packaging in the New Zealand market, these words have been replaced with associated colours or other words that may continue to communicate "reduced harm" messages to consumers. Further research to test how smokers interpret the new words and colours, and how these influence their behaviour, is desirable. However, government-mandated generic (plain) packaging would remove the opportunity to communicate misleading claims and so would afford the highest level of consumer protection.

  10. Clinical descriptors for the recognition of central sensitization pain in patients with knee osteoarthritis

    DEFF Research Database (Denmark)

    Lluch, Enrique; Nijs, Jo; Courtney, Carol A

    2017-01-01

    hyperalgesia, hypoesthesia and reduced vibration sense. CONCLUSIONS: This article describes a set of clinically relevant descriptors that might indicate the presence of central sensitization in patients with knee osteoarthritis in clinical practice. Although based on research data, the descriptors proposed...

  11. SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra

    DEFF Research Database (Denmark)

    Jalkanen, Karl J.; Frimand, Kenneth

    2002-01-01

    -binding method for equilibrium structures, VA and VCD spectra of ethylene oxide and propylene oxide in the gas-phase. Comparison to conventional methods AM1, PM3, MP2, RHF and DFT/B3LYP is carried out. We report results over a wider range of frequencies than previous work. In particular, we find indications...

  12. Sound insulation between dwellings - Descriptors applied in building regulations in Europe

    DEFF Research Database (Denmark)

    Rasmussen, Birgit; Rindel, Jens Holger

    2010-01-01

    was carried out of legal sound insulation requirements in 24 countries in Europe. The comparison of requirements for sound insulation between dwellings revealed significant differences in descriptors as well as levels. This paper focuses on descriptors and summarizes the history of descriptors, the problems...

  13. Prediction of Radical Scavenging Activities of Anthocyanins Applying Adaptive Neuro-Fuzzy Inference System (ANFIS with Quantum Chemical Descriptors

    Directory of Open Access Journals (Sweden)

    Changho Jhin

    2014-08-01

    Full Text Available Radical scavenging activity of anthocyanins is well known, but only a few studies have been conducted by quantum chemical approach. The adaptive neuro-fuzzy inference system (ANFIS is an effective technique for solving problems with uncertainty. The purpose of this study was to construct and evaluate quantitative structure-activity relationship (QSAR models for predicting radical scavenging activities of anthocyanins with good prediction efficiency. ANFIS-applied QSAR models were developed by using quantum chemical descriptors of anthocyanins calculated by semi-empirical PM6 and PM7 methods. Electron affinity (A and electronegativity (χ of flavylium cation, and ionization potential (I of quinoidal base were significantly correlated with radical scavenging activities of anthocyanins. These descriptors were used as independent variables for QSAR models. ANFIS models with two triangular-shaped input fuzzy functions for each independent variable were constructed and optimized by 100 learning epochs. The constructed models using descriptors calculated by both PM6 and PM7 had good prediction efficiency with Q-square of 0.82 and 0.86, respectively.

  14. Comparative performance of descriptors in a multiple linear and Kriging models: a case study on the acute toxicity of organic chemicals to algae.

    Science.gov (United States)

    Tugcu, Gulcin; Yilmaz, H Birkan; Saçan, Melek Türker

    2014-10-01

    This study presents quantitative structure-toxicity relationship (QSTR) models on the toxicity of 91 organic compounds to Chlorella vulgaris using multiple linear regression (MLR) and Kriging techniques. The molecular descriptors were calculated using SPARTAN and DRAGON programs, and descriptor selection was made by "all subset" method available in the QSARINS software. MLR and Kriging models developed with the same descriptors were compared. In addition to these models, Kriging method was used for descriptor selection, and model development. The selected descriptors showed the importance of hydrophobicity, molecular weight and atomic ionization state in describing the toxicity of a diverse set of chemicals to C. vulgaris. A QSTR model should be associated with appropriate measures of goodness-of-fit, robustness, and predictivity in order to be used for regulatory purpose. Therefore, while the internal performances (goodness-of-fit and robustness) of the models were determined by using a training set, the predictive abilities of the models were determined by using a test set. The results of the study showed that while MLR method is easier to apply, the Kriging method was more successful in predicting toxicity.

  15. QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors

    Science.gov (United States)

    Toropov, A. A.; Toropova, A. P.; Benfenati, E.

    2008-08-01

    A quantitative structure-property relationship (QSPR) model for a predicting gas-phase enthalpy of formation have been developed, using as chemical information descriptors based on the simplified molecular input line entry system (SMILES). The model is one-variable equation. The SMILES-based descriptors calculated with correlation weights of SMILES attributes which are obtained by the Monte Carlo method. The model addressed organometallic compounds. Statistical characteristics of the model are the following: n = 104, R2 = 0.9943, Q2 = 0.9940, s = 19.9 (kJ/mol), F = 17701 (training set); n = 28, R2 = 0.9908, Q2 = 0.9892, s = 29.4 (kJ/mol), F = 2788 (test set).

  16. Uninformative variable elimination assisted by Gram-Schmidt Orthogonalization/successive projection algorithm for descriptor selection in QSAR

    DEFF Research Database (Denmark)

    Omidikia, Nematollah; Kompany-Zareh, Mohsen

    2013-01-01

    as collinearity reliability of the regression coefficient's magnitude is suspicious. Successive Projection Algorithm (SPA) and Gram-Schmidt Orthogonalization (GSO) were implemented as pre-selection technique for removing collinearity and redundancy among variables in the model. Uninformative variable elimination......-partial least squares (UVE-PLS) was performed on the pre-selected data set and C-value's were calculated for each descriptor. In this case the C-value's of LIVE assisted by SPA or GSO could be used in order to rank the variables according to their importance. Leave-many-out cross-validation (LMO-CV) was applied...... applying SPA-UVE-PLS on the anti-HIV data, nine descriptors were selected out of 160 with q(2) = 0.81, R-2 = 0.84 and Q(F3)(2) = 0.8. (C) 2013 Elsevier B.V. All rights reserved....

  17. Heteroatom incorporation effect in σ- and π-electron systems: the sEDA(II) and pEDA(II) descriptors.

    Science.gov (United States)

    Mazurek, Andrzej; Dobrowolski, Jan Cz

    2012-03-16

    The effect of heteroatom or heteroatomic group incorporation into unsaturated five- and six-membered cyclic systems was studied by means of DFT/B3LYP/aug-cc-pVDZ calculations. Two descriptors of the incorporation effect, sEDA(II) and pEDA(II), reflecting the influence of the incorporated atom or group on the population of the σ and π valence electrons, were constructed on the basis of natural bond orbital analysis. The sEDA(II) and pEDA(II) descriptors were shown to be linearly independent; the former correlated very well with electronegativity scales, whereas the latter correlated with NICS(1)(ZZ) and HOMA(CC) aromaticity indices. The two descriptors seem to be universal tools for analyzing different chemical and physicochemical effects occurring in unsaturated heterocyclic systems.

  18. Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols.

    Science.gov (United States)

    Hemmateenejad, Bahram; Mohajeri, Afshan

    2008-01-30

    The usefulness of a novel type of electronic descriptors called quantum topological molecular similarity (QTMS) indices for describing the quantitative effects of molecular electronic environments on the O-methylation kinetic of substituted phenols has been investigated. QTMS theory produces for each molecule a matrix of descriptors, containing bond (or structure) information in one dimension and electronic effects in another dimension, instead of other methods producing a vector of descriptors for each molecule. A collection of chemometrics tools including principal component analysis (PCA), partial least squares (PLS), and genetic algorithms (GA) were used to model the structure-kinetic data. PCA separated the bond and descriptor effects, and PLS modeled the effects of these parameters on the rate constant data, and GA selected the most relevant subset of variables. The model performances were validated by both cross-validation and external validation. The results indicated that the proposed models could explain about 95% of variances in the rate constant data. The significant effects of variables on the reaction kinetic were identified by calculating variable important in projection (VIP). It was found that the rate constant of esterification of phenols is highly influenced by the electronic properties of the C2--C1--O--H fragment of the parent molecule. Indeed, the C2--X and C4--X bonds (corresponding to ortho and para substituents) were found as highly influential parameters. All of the eight calculated QTMS indices were found significant however, lambda1, lambda2, lambda3, epsilon, and K(r) were detected as highly influential parameters.

  19. Time-frequency texture descriptors of EEG signals for efficient detection of epileptic seizure.

    Science.gov (United States)

    Şengür, Abdulkadir; Guo, Yanhui; Akbulut, Yaman

    2016-06-01

    Detection of epileptic seizure in electroencephalogram (EEG) signals is a challenging task and requires highly skilled neurophysiologists. Therefore, computer-aided detection helps neurophysiologist in interpreting the EEG. In this paper, texture representation of the time-frequency (t-f) image-based epileptic seizure detection is proposed. More specifically, we propose texture descriptor-based features to discriminate normal and epileptic seizure in t-f domain. To this end, three popular texture descriptors are employed, namely gray-level co-occurrence matrix (GLCM), texture feature coding method (TFCM), and local binary pattern (LBP). The features that are obtained on the GLCM are contrast, correlation, energy, and homogeneity. Moreover, in the TFCM method, several statistical features are calculated. In addition, for the LBP, the histogram is used as a feature. In the classification stage, a support vector machine classifier is employed. We evaluate our proposal with extensive experiments. According to the evaluated terms, our method produces successful results. 100 % accuracy is obtained with LIBLINEAR. We also compare our method with other published methods and the results show the superiority of our proposed method.

  20. Computational study of AuSin (n=1-9) nanoalloy clusters invoking DFT based descriptors

    Science.gov (United States)

    Ranjan, Prabhat; Kumar, Ajay; Chakraborty, Tanmoy

    2016-04-01

    Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSin (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSin (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.

  1. Descriptors of Modular Formation of Accounting and Analytical Cluster in Innovation Development of Agricultural Holdings

    Directory of Open Access Journals (Sweden)

    Zhanna Degaltseva

    2015-11-01

    Full Text Available In the context of the division of accounting into financial accounting, taxation accounting, management accounting and statistical accounting a problem of improving their relationship arises. The accounting and analytical cluster plays the role of the correlating factor of the relationship between the subdivisions of the agricultural holding property. To improve its work a modular principle of its building based on information technology was introduced. Practical implementation of modular accounting and analytical cluster revealed its shortcomings. They were as follows: each type of account and each production unit used its own natural and cost parameters. The number and nature of these parameters were different. To eliminate the shortcomings in the information security of managers and specialists of the agricultural holding, we attempt to develop a methodology for establishing a rational number of descriptors (binding parameters for each module. The proposed descriptors are designed on the basis of validity of the methodological approach to their calculations and legal support. The proposed method allowed to limit the asymmetric information in all kinds of records, to improve its quality and to bring a synergistic effect from the scale and structure of the use of the agricultural holdings property complex.

  2. Cardiac Arrhythmias Classification Method Based on MUSIC, Morphological Descriptors, and Neural Network

    Directory of Open Access Journals (Sweden)

    2009-03-01

    Full Text Available An electrocardiogram (ECG beat classification scheme based on multiple signal classification (MUSIC algorithm, morphological descriptors, and neural networks is proposed for discriminating nine ECG beat types. These are normal, fusion of ventricular and normal, fusion of paced and normal, left bundle branch block, right bundle branch block, premature ventricular concentration, atrial premature contraction, paced beat, and ventricular flutter. ECG signal samples from MIT-BIH arrhythmia database are used to evaluate the scheme. MUSIC algorithm is used to calculate pseudospectrum of ECG signals. The low-frequency samples are picked to have the most valuable heartbeat information. These samples along with two morphological descriptors, which deliver the characteristics and features of all parts of the heart, form an input feature vector. This vector is used for the initial training of a classifier neural network. The neural network is designed to have nine sample outputs which constitute the nine beat types. Two neural network schemes, namely multilayered perceptron (MLP neural network and a probabilistic neural network (PNN, are employed. The experimental results achieved a promising accuracy of 99.03% for classifying the beat types using MLP neural network. In addition, our scheme recognizes NORMAL class with 100% accuracy and never misclassifies any other classes as NORMAL.

  3. Cardiac Arrhythmias Classification Method Based on MUSIC, Morphological Descriptors, and Neural Network

    Science.gov (United States)

    Naghsh-Nilchi, Ahmad R.; Kadkhodamohammadi, A. Rahim

    2009-12-01

    An electrocardiogram (ECG) beat classification scheme based on multiple signal classification (MUSIC) algorithm, morphological descriptors, and neural networks is proposed for discriminating nine ECG beat types. These are normal, fusion of ventricular and normal, fusion of paced and normal, left bundle branch block, right bundle branch block, premature ventricular concentration, atrial premature contraction, paced beat, and ventricular flutter. ECG signal samples from MIT-BIH arrhythmia database are used to evaluate the scheme. MUSIC algorithm is used to calculate pseudospectrum of ECG signals. The low-frequency samples are picked to have the most valuable heartbeat information. These samples along with two morphological descriptors, which deliver the characteristics and features of all parts of the heart, form an input feature vector. This vector is used for the initial training of a classifier neural network. The neural network is designed to have nine sample outputs which constitute the nine beat types. Two neural network schemes, namely multilayered perceptron (MLP) neural network and a probabilistic neural network (PNN), are employed. The experimental results achieved a promising accuracy of 99.03% for classifying the beat types using MLP neural network. In addition, our scheme recognizes NORMAL class with 100% accuracy and never misclassifies any other classes as NORMAL.

  4. Assessing diversity among traditional Greek and foreign eggplant cultivars using molecular markers and morphometrical descriptors

    Directory of Open Access Journals (Sweden)

    Antonios A. Augustinos

    2016-12-01

    Full Text Available Eggplant is a widely cultivated vegetable crop of great economic importance. Its long lasting history of domestication, selection and breeding has led to the development of numerous cultivars with variable traits. In the present study, we assessed the diversity levels within and among eleven Greek and foreign cultivars, using 22 morphological descriptors and two different classes of molecular markers (retrotransposon microsatellite amplified polymorphism-REMAP markers and nuclear microsatellites. Our results, in accordance with other studies in the field showed: a the limited levels of genetic polymorphism within the cultivars; b the high morphological and genetic divergence existing among them as indicated by the genetic distance values calculated, which could be attributed to selection, inbreeding and bottleneck effects; and c the lack of concordance among morphological descriptors and molecular markers. Despite these, our analysis showed that the utilization of combinations of markers is an effective method for the characterization of plant material providing also useful diagnostic tools for the identification and authentication of the selected Greek cultivars.

  5. SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes.

    Science.gov (United States)

    Toropov, A A; Toropova, A P; Benfenati, E

    2010-09-01

    Optimal descriptors which are calculated using the simplified molecular input line entry system (SMILES) were utilized to build quantitative structure-activity relationships (QSAR) of carcinogenicity (log TD50). Three schemes of the modeling have been examined: 1. The most traditional "classic" training-test system, i.e., models are built with training set and validated with external test set; 2. The correlation balance, i.e., models are built with preliminary estimation of the predictability of the model with the calibration set (this set plays a role of preliminary test set); and 3. The extended correlation balance that takes into account the slopes of regression lines in plots experimental versus predicted values of carcinogenicity (in ideal, these slopes should be similar). It has been shown that the extended correlation balance with the ideal slopes gives most robust prediction of carcinogenicity for external test set. These models have been built by Monte Carlo method for three splits into subtraining set, calibration set, and test set. The number of the N-nitroso groups (i.e., R1-N(R2)-N=O) in a molecular system has been examined as an additional descriptor. 2010 Elsevier Masson SAS. All rights reserved.

  6. Automatic Indexing of Documents from Journal Descriptors: A Preliminary Investigation

    OpenAIRE

    Humphrey, Susanne M.

    1999-01-01

    A new, fully automated approach for indexing documents is presented based on associating textwords in a training set of bibliographic citations with the indexing of journals. This journal-level indexing is in the form of a consistent, timely set of journal descriptors (JDs) indexing the individual journals themselves. This indexing is maintained in journal records in a serials authority database. The advantage of this novel approach is that the training set does not depend on previous manual ...

  7. Log-Gabor Weber descriptor for face recognition

    Science.gov (United States)

    Li, Jing; Sang, Nong; Gao, Changxin

    2015-09-01

    The Log-Gabor transform, which is suitable for analyzing gradually changing data such as in iris and face images, has been widely used in image processing, pattern recognition, and computer vision. In most cases, only the magnitude or phase information of the Log-Gabor transform is considered. However, the complementary effect taken by combining magnitude and phase information simultaneously for an image-feature extraction problem has not been systematically explored in the existing works. We propose a local image descriptor for face recognition, called Log-Gabor Weber descriptor (LGWD). The novelty of our LGWD is twofold: (1) to fully utilize the information from the magnitude or phase feature of multiscale and orientation Log-Gabor transform, we apply the Weber local binary pattern operator to each transform response. (2) The encoded Log-Gabor magnitude and phase information are fused at the feature level by utilizing kernel canonical correlation analysis strategy, considering that feature level information fusion is effective when the modalities are correlated. Experimental results on the AR, Extended Yale B, and UMIST face databases, compared with those available from recent experiments reported in the literature, show that our descriptor yields a better performance than state-of-the art methods.

  8. Dense Descriptors for Optical Flow Estimation: A Comparative Study

    Directory of Open Access Journals (Sweden)

    Ahmadreza Baghaie

    2017-02-01

    Full Text Available Estimating the displacements of intensity patterns between sequential frames is a very well-studied problem, which is usually referred to as optical flow estimation. The first assumption among many of the methods in the field is the brightness constancy during movements of pixels between frames. This assumption is proven to be not true in general, and therefore, the use of photometric invariant constraints has been studied in the past. One other solution can be sought by use of structural descriptors rather than pixels for estimating the optical flow. Unlike sparse feature detection/description techniques and since the problem of optical flow estimation tries to find a dense flow field, a dense structural representation of individual pixels and their neighbors is computed and then used for matching and optical flow estimation. Here, a comparative study is carried out by extending the framework of SIFT-flow to include more dense descriptors, and comprehensive comparisons are given. Overall, the work can be considered as a baseline for stimulating more interest in the use of dense descriptors for optical flow estimation.

  9. Assigning Main Orientation to an EOH Descriptor on Multispectral Images

    Directory of Open Access Journals (Sweden)

    Yong Li

    2015-07-01

    Full Text Available This paper proposes an approach to compute an EOH (edge-oriented histogram descriptor with main orientation. EOH has a better matching ability than SIFT (scale-invariant feature transform on multispectral images, but does not assign a main orientation to keypoints. Alternatively, it tends to assign the same main orientation to every keypoint, e.g., zero degrees. This limits EOH to matching keypoints between images of translation misalignment only. Observing this limitation, we propose assigning to keypoints the main orientation that is computed with PIIFD (partial intensity invariant feature descriptor. In the proposed method, SIFT keypoints are detected from images as the extrema of difference of Gaussians, and every keypoint is assigned to the main orientation computed with PIIFD. Then, EOH is computed for every keypoint with respect to its main orientation. In addition, an implementation variant is proposed for fast computation of the EOH descriptor. Experimental results show that the proposed approach performs more robustly than the original EOH on image pairs that have a rotation misalignment.

  10. Colour appearance descriptors for image browsing and retrieval

    Science.gov (United States)

    Othman, Aniza; Martinez, Kirk

    2008-01-01

    In this paper, we focus on the development of whole-scene colour appearance descriptors for classification to be used in browsing applications. The descriptors can classify a whole-scene image into various categories of semantically-based colour appearance. Colour appearance is an important feature and has been extensively used in image-analysis, retrieval and classification. By using pre-existing global CIELAB colour histograms, firstly, we try to develop metrics for whole-scene colour appearance: "colour strength", "high/low lightness" and "multicoloured". Secondly we propose methods using these metrics either alone or combined to classify whole-scene images into five categories of appearance: strong, pastel, dark, pale and multicoloured. Experiments show positive results and that the global colour histogram is actually useful and can be used for whole-scene colour appearance classification. We have also conducted a small-scale human evaluation test on whole-scene colour appearance. The results show, with suitable threshold settings, the proposed methods can describe the whole-scene colour appearance of images close to human classification. The descriptors were tested on thousands of images from various scenes: paintings, natural scenes, objects, photographs and documents. The colour appearance classifications are being integrated into an image browsing system which allows them to also be used to refine browsing.

  11. Waveform descriptor for pulse onset detection of intracranial pressure signal.

    Science.gov (United States)

    Yang, Li; Zhao, Mingxi; Peng, Chenglin; Hu, Xiao; Feng, Hua; Ji, Zhong

    2012-03-01

    We present an algorithm to identify the onset of intracranial pressure (ICP) pulses. The algorithm creates a waveform descriptor to extract the feature of each local minimum of the waveform and then identifies the onset by comparing the feature with a customized template. The waveform descriptor is derived by transforming the vectors connecting a given point and the local waveform samples around it into log-polar coordinates and ranking them into uniform bins. Using an ICP dataset consisting of 40933 normal beats and 306 segments of artifacts and noise, we investigated the performance of our algorithm (waveform descriptor, WD), global minimum within a sliding window (GM) and two other algorithms originally proposed for arterial blood pressure (ABP) signal (slope sum function, SSF and pulse waveform delineator, PUD). As a result, all the four algorithms showed good performance and WD showed overall better one. At a tolerance level of 30 ms (i.e., the predicted onset and ground truth were considered as correctly matched if the distance between the two was equal or less than 30 ms), WD achieved a sensitivity of 0.9723 and PPV of 0.9475, GM achieved a sensitivity of 0.9226 and PPV of 0.8968, PUD achieved a sensitivity of 0.9599 and PPV of 0.9327 and SSF, a sensitivity of 0.9720 and PPV of 0.9136. The evaluation indicates that the algorithms are effective for identifying the onset of ICP pulses.

  12. Assigning Main Orientation to an EOH Descriptor on Multispectral Images.

    Science.gov (United States)

    Li, Yong; Shi, Xiang; Wei, Lijun; Zou, Junwei; Chen, Fang

    2015-07-01

    This paper proposes an approach to compute an EOH (edge-oriented histogram) descriptor with main orientation. EOH has a better matching ability than SIFT (scale-invariant feature transform) on multispectral images, but does not assign a main orientation to keypoints. Alternatively, it tends to assign the same main orientation to every keypoint, e.g., zero degrees. This limits EOH to matching keypoints between images of translation misalignment only. Observing this limitation, we propose assigning to keypoints the main orientation that is computed with PIIFD (partial intensity invariant feature descriptor). In the proposed method, SIFT keypoints are detected from images as the extrema of difference of Gaussians, and every keypoint is assigned to the main orientation computed with PIIFD. Then, EOH is computed for every keypoint with respect to its main orientation. In addition, an implementation variant is proposed for fast computation of the EOH descriptor. Experimental results show that the proposed approach performs more robustly than the original EOH on image pairs that have a rotation misalignment.

  13. Pyrroloquinoline Quinone Ethanol Dehydrogenase in Methylobacterium extorquens AM1 Extends Lanthanide-Dependent Metabolism to Multicarbon Substrates.

    Science.gov (United States)

    Good, Nathan M; Vu, Huong N; Suriano, Carly J; Subuyuj, Gabriel A; Skovran, Elizabeth; Martinez-Gomez, N Cecilia

    2016-11-15

    Lanthanides are utilized by microbial methanol dehydrogenases, and it has been proposed that lanthanides may be important for other type I alcohol dehydrogenases. A triple mutant strain (mxaF xoxF1 xoxF2; named MDH-3), deficient in the three known methanol dehydrogenases of the model methylotroph Methylobacterium extorquens AM1, is able to grow poorly with methanol if exogenous lanthanides are added to the growth medium. When the gene encoding a putative quinoprotein ethanol dehydrogenase, exaF, was mutated in the MDH-3 background, the quadruple mutant strain could no longer grow on methanol in minimal medium with added lanthanum (La(3+)). ExaF was purified from cells grown with both calcium (Ca(2+)) and La(3+) and with Ca(2+) only, and the protein species were studied biochemically. Purified ExaF is a 126-kDa homodimer that preferentially binds La(3+) over Ca(2+) in the active site. UV-visible spectroscopy indicates the presence of pyrroloquinoline quinone (PQQ) as a cofactor. ExaF purified from the Ca(2+)-plus-La(3+) condition readily oxidizes ethanol and has secondary activities with formaldehyde, acetaldehyde, and methanol, whereas ExaF purified from the Ca(2+)-only condition has minimal activity with ethanol as the substrate and activity with methanol is not detectable. The exaF mutant is not affected for growth with ethanol; however, kinetic and in vivo data show that ExaF contributes to ethanol metabolism when La(3+) is present, expanding the role of lanthanides to multicarbon metabolism. ExaF is the most efficient PQQ-dependent ethanol dehydrogenase reported to date and, to our knowledge, the first non-XoxF-type alcohol oxidation system reported to use lanthanides as a cofactor, expanding the importance of lanthanides in biochemistry and bacterial metabolism beyond methanol dehydrogenases to multicarbon metabolism. These results support an earlier proposal that an aspartate residue near the catalytic aspartate residue may be an indicator of rare

  14. Shape-tailored local descriptors and their application to segmentation and tracking

    KAUST Repository

    Khan, Naeemullah

    2015-06-07

    We propose new dense descriptors for texture segmentation. Given a region of arbitrary shape in an image, these descriptors are formed from shape-dependent scale spaces of oriented gradients. These scale spaces are defined by Poisson-like partial differential equations. A key property of our new descriptors is that they do not aggregate image data across the boundary of the region, in contrast to existing descriptors based on aggregation of oriented gradients. As an example, we show how the descriptor can be incorporated in a Mumford-Shah energy for texture segmentation. We test our method on several challenging datasets for texture segmentation and textured object tracking. Experiments indicate that our descriptors lead to more accurate segmentation than non-shape dependent descriptors and the state-of-the-art in texture segmentation.

  15. A group of facial normal descriptors for recognizing 3D identical twins

    KAUST Repository

    Li, Huibin

    2012-09-01

    In this paper, to characterize and distinguish identical twins, three popular texture descriptors: i.e. local binary patterns (LBPs), gabor filters (GFs) and local gabor binary patterns (LGBPs) are employed to encode the normal components (x, y and z) of the 3D facial surfaces of identical twins respectively. A group of facial normal descriptors are thus achieved, including Normal Local Binary Patterns descriptor (N-LBPs), Normal Gabor Filters descriptor (N-GFs) and Normal Local Gabor Binary Patterns descriptor (N-LGBPs). All these normal encoding based descriptors are further fed into sparse representation classifier (SRC) for identification. Experimental results on the 3D TEC database demonstrate that these proposed normal encoding based descriptors are very discriminative and efficient, achieving comparable performance to the best of state-of-the-art algorithms. © 2012 IEEE.

  16. Descritores de dor pós-hemorroidectomia Descriptores de dolor post-hemorroidectomia Post-hemorrhoidectomy pain descriptors

    Directory of Open Access Journals (Sweden)

    Hortense Priscilla

    2005-04-01

    Full Text Available Estudo conduzido com o objetivo de comparar as escalas derivadas de julgamentos de diferenças e verificar a estabilidade e a concordância das estimativas da atribuição dos descritores à dor pós-operatória julgadas por três diferentes amostras. Participaram do estudo 19 sujeitos submetidos a hemorroidectomia, os quais foram divididos aleatoriamente em três grupos (Grupo C, T e F, que receberam via endovenosa cetoprofeno 100 mg, tenoxicam 40 mg ou soro fisiológico 0,9%, antes do início da cirurgia. A tarefa de cada participante foi assinalar um escore, de 1 a 7, a cada descritor de dor sentida na primeira queixa após a cirurgia. Os descritores atribuídos à dor pós-operatória foram avaliados pelo método psicofísico de estimação de categorias. Os resultados obtidos foram: os descritores de maior atribuição para o Grupo C foram intensa, insuportável e terrível; para o Grupo T, foram intensa, tremenda e insuportável e para o Grupo F, foram insuportável, intensa e terrível.Los objetivos de este trabajo fueron comparar las escalas derivadas de juzgamientos de diferencias y verificar la estabilidad y la concordancia de las estimativas de la atribución de los descriptores de dolor post-operatorio juzgadas por tres diferentes muestras. Participaron del estudio 19 sujetos sometidos a hemorroidectomia, estos fueron divididos aleatoriamente en tres grupos (Grupo C, T e F, que recibieron vía endovenosa cetoprofeno 100 mg, tenoxicam 40 mg el suero fisiológico 0,9% antes del inicio de la cirugía. La tarea de cada participante fue aseñalar un "score", entre 1 y 7, a cada descriptor de dolor sentido en la primera queja después de la cirugía. Los descriptores atribuídos al dolor post-operatório fueron evaluados por el método psicofísico de estimación de categorías. Los resultados obtenidos fueron: los descriptores de mayor atribución para el Grupo C fueron intenso, insuportable y terrible; para el Grupo T fueron intenso

  17. Baculovirus per os Infectivity Factors Are Involved in HearNPV ODVs Infection of HzAM1 Cells in vitro

    Institute of Scientific and Technical Information of China (English)

    Ting JIANG; Xiang LI; Jian-hua SONG; Chang-yong LIANG; Xin-wen CHEN

    2008-01-01

    Baculoviruses produce two viral phenotypes, the budded virus (BV) and the occlusion-derived virus (ODV). ODVs are released from occlusion bodies in the midgut where they initiate a primary infection. Due to the lack of an in vitro system, the molecular mechanism of ODV infection is still unclear. Here we present data demonstrating that Helicoverpa armigera nucleopolyhedrovirus (HearNPV) ODV infected cultured Hz-AM1 cells in a pH dependent manner. The optimal pH for ODV infection was 8.5, which is same to that in the microvilli of midgut epithelial cells, the ODV native infection sites. Antibodies neutralization analysis indicated that four HearNPV oral infection essential genes p74, pif-1, pif-2 and pif-3 are also essential for HearNPV ODV infection in vitro. Thus, HearNPV-HzAM1 system can be used to analyze the mechanism of ODV entry.

  18. Estimation of the retention behaviour of s-triazine derivatives applying multiple regression analysis of selected molecular descriptors

    Directory of Open Access Journals (Sweden)

    Jevrić Lidija R.

    2013-01-01

    Full Text Available The estimation of retention factors by correlation equations with physico-chemical properties can be of great helpl in chromatographic studies. The retention factors were experimentally measured by RP-HPTLC on impregnated silica gel with paraffin oil using two-component solvent systems. The relationships between solute retention and modifier concentration were described by Snyder’s linear equation. A quantitative structure-retention relationship was developed for a series of s-triazine compounds by the multiple linear regression (MLR analysis. The MLR procedure was used to model the relationships between the molecular descriptors and retention of s-triazine derivatives. The physicochemical molecular descriptors were calculated from the optimized structures. The physico-chemical properties were the lipophilicity (log P, connectivity indices (χ, total energy (Et, water solubility (log W, dissociation constant (pKa, molar refractivity (MR, and Gibbs energy (GibbsE of s-triazines. A high agreement between the experimental and predicted retention parameters was obtained when the dissociation constant and the hydrophilic-lipophilic balance were used as the molecular descriptors. The empirical equations may be successfully used for the prediction of the various chromatographic characteristics of substances, with a similar chemical structure. [Projekat Ministarstva nauke Republike Srbije, br. 31055, br. 172012, br. 172013 i br. 172014

  19. Prediction of retention in micellar electrokinetic chromatography based on molecular structural descriptors by using the heuristic method

    Energy Technology Data Exchange (ETDEWEB)

    Liu Huanxiang [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Yao Xiaojun [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China)]. E-mail: xjyao@lzu.edu.cn; Liu Mancang [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Hu Zhide [Department of Chemistry, Lanzhou University, Lanzhou 730000 (China); Fan Botao [Universite Paris 7-Denis Diderot, ITODYS 1, rue Guy de la Brosse, 75005 Paris (France)

    2006-02-03

    Based on calculated molecular descriptors from the solutes' structure alone, the micelle-water partition coefficients of 103 solutes in micellar electrokinetic chromatography (MEKC) were predicted using the heuristic method (HM). At the same time, in order to show the influence of different molecular descriptors on the micelle-water partition of solute and to well understand the retention mechanism in MEKC, HM was used to build several multivariable linear models using different numbers of molecular descriptors. The best 6-parameter model gave the following results: the square of correlation coefficient R {sup 2} was 0.958 and the mean relative error was 3.98%, which proved that the predictive values were in good agreement with the experimental results. From the built model, it can be concluded that the hydrophobic, H-bond, polar interactions of solutes with the micellar and aqueous phases are the main factors that determine their partitioning behavior. In addition, this paper provided a simple, fast and effective method for predicting the retention of the solutes in MEKC from their structures and gave some insight into structural features related to the retention of the solutes.

  20. A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis

    Directory of Open Access Journals (Sweden)

    Altaf Hussain Pandith

    2010-01-01

    Full Text Available Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I, electron affinity (A, chemical potential (μ, hardness (η electronegativity (χ, philicity (ωα, and electrophilicity (ω of a series of aliphatic compounds are calculated at the B3LYP/6-31G(d level of theory. Quantitative structure-activity relationship (QSAR models are developed for predicting the toxicity (pIGC50 of 13 classes of aliphatic compounds, including 171 electron acceptors and 81 electron donors, towards Tetrahymena pyriformis. The multiple linear regression modeling of toxicity of these compounds is performed by using the molecular descriptor log P (1-octanol/water partition coefficient in conjunction with two other quantum chemical descriptors, electrophilicity (ω and energy of the lowest unoccupied molecular orbital (ELUMO. A comparison is made towards the toxicity predicting the ability of electrophilicity (ω versus ELUMO as a global chemical reactivity descriptor in addition to log P. The former works marginally better in most cases. There is a slight improvement in the quality of regression by changing the unit of IGC50 from mg/L to molarity and by removing the racemates and the diastereoisomers from the data set.

  1. Statistically validated QSARs, based on theoretical descriptors, for modeling aquatic toxicity of organic chemicals in Pimephales promelas (fathead minnow).

    Science.gov (United States)

    Papa, Ester; Villa, Fulvio; Gramatica, Paola

    2005-01-01

    The use of Quantitative Structure-Activity Relationships in assessing the potential negative effects of chemicals plays an important role in ecotoxicology. (LC50)(96h) in Pimephales promelas (Duluth database) is widely modeled as an aquatic toxicity end-point. The object of this study was to compare different molecular descriptors in the development of new statistically validated QSAR models to predict the aquatic toxicity of chemicals classified according to their MOA and in a unique general model. The applied multiple linear regression approach (ordinary least squares) is based on theoretical molecular descriptor variety (1D, 2D, and 3D, from DRAGON package, and some calculated logP). The best combination of modeling descriptors was selected by the Genetic Algorithm-Variable Subset Selection procedure. The robustness and the predictive performance of the proposed models was verified using both internal (cross-validation by LOO, bootstrap, Y-scrambling) and external statistical validations (by splitting the original data set into training and validation sets by Kohonen-artificial neural networks (K-ANN)). The model applicability domain (AD) was checked by the leverage approach to verify prediction reliability.

  2. AM1 Transition State Modeling for the Enantioselectivities in the Chiral Oxazaborolidine-Catalyzed Reductions of a- and β-Aminoketones

    Institute of Scientific and Technical Information of China (English)

    FAN Jian-Fen; LU Yun-Xiang; WANG Qiu-Xia; WU Li-Fen

    2005-01-01

    AM1 transition state (TS) models were developed for the enantioselectivities in the reductions of α- and β-aminoketones catalyzed by (S)-4-benzyl-5,5-diphenyl-1,3,2-oxazaborolidine. The result showed that β-aminoketone gave better enantioselectivity than its α-analog. Different chiralities of the final products were obtained, R for the former and S for the latter. These semiempirical TS models are consistent with the experimental data.

  3. Nonlinear Optical Properties of Novel Mono-O-Hydroxy Bidentate Schiff Base: Quantum Chemical Calculations

    OpenAIRE

    N. S. Labidi

    2013-01-01

    The semiempirical AM1 SCF method is used to study the first static hyperpolarizabilities β of some novel mono-O-Hydroxy bidentate Schiff base in which electron donating (D) and electron accepting (A) groups were introduced on either side of the Schiff base ring system. Geometries of all molecules were optimized at the semiempirical AM1. The first static hyperpolarizabilities of these molecules were calculated using Hyperchem package. To understand this phenomenon in the context of molecular o...

  4. Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases

    CERN Document Server

    Perim, Eric; Liu, Yanhui; Toher, Cormac; Gong, Pan; Li, Yanglin; Simmons, W Neal; Levy, Ohad; Vlassak, Joost J; Schroers, Jan; Curtarolo, Stefano

    2016-01-01

    Metallic glasses have attracted considerable interest in recent years due to their unique combination of superb properties and processability. Predicting bulk metallic glass formers from known parameters remains a challenge and the search for new systems is still performed by trial and error. It has been speculated that some sort of "confusion" during crystallization of the crystalline phases competing with glass formation could play a key role. Here, we propose a heuristic descriptor quantifying confusion and demonstrate its validity by detailed experiments on two well-known glass forming alloy systems. With the insight provided by these results, we develop a robust model for predicting glass formation ability based on the spectral decomposition of geometrical and energetic features of crystalline phases calculated ab-initio in the AFLOW high throughput framework. Our findings indicate that the formation of metallic glass phases could be a much more common phenomenon than currently estimated, with more than ...

  5. Quality descriptors of optical beams based on centred reduced moments I spot analysis

    CERN Document Server

    Castaneda, R; García-Sucerquia, J

    2003-01-01

    A method for analyzing beam spots is discussed. It is based on the central reduced moments of the spot and its associated density functions. These functions allow us to separately analyze specific spot fractions, in such a way that specific combinations of higher order moments can be interpreted as coordinates of their centre of mass and the length and orientations of their principal axis. So, the descriptors of the associated density functions deal with the quantitative estimation of spot features, such as coma-like and astigmatism-like distortions. To assure high accuracy, background noise suppression and an optimal match of the spot support onto the region [-1,1]x[- 1,1] are performed prior to the calculation of the moments. Simulations were performed for illustrating the method.

  6. Bottlenecks in the prediction of regioselectivity of [4 + 2] cycloaddition reactions: An assessment of reactivity descriptors

    Indian Academy of Sciences (India)

    G Gayatri; G Narahari Sastry

    2005-09-01

    B3LYP/6-31G() calculations were performed to obtain all the transition states and products for the 128 distinct reaction channels of Diels-Alder reactions by taking all possible combinations from a series of dienes (1N-a, 1N-b, 2N, 1P-a, 1P-b, 2P, 1O, 1S) and dienophiles (NE, PE, OE, SE, AE, OHE, MeE, CNE). The predictive ability of the values to gauge the regioselectivity of the putative [4 + 2] cycloaddition reactions is analysed. No correlation is obtained between the reaction energies and activation energies. The extent of asynchronicity is measured based on the bond order analysis. DFT-based descriptors such as the local softness ($s^{+}_{k}$ and $s_{k}^{-}$), Fukui function indices ($f^{+}_{k}$ and $f_{k}^{-}$), global electrophilicity index () and local electrophilicity index () were found to be better than the conventional FMO predictions.

  7. Descriptors and Thermodynamic Limitations of Electrocatalytic Carbon Dioxide Reduction on Rutile Oxide Surfaces

    DEFF Research Database (Denmark)

    Bhowmik, Arghya; Vegge, Tejs; Hansen, Heine Anton

    2016-01-01

    and it defines the left leg of the activity volcano for CO2RR. HCOOH* is a key intermediate for products formed through further reduction, for example, methanediol, methanol, and methane. The surfaces that do not bind HCOOH* are selective towards formic acid (HCOOH) production, but hydrogen evolution limits......A detailed understanding of the electrochemical reduction of CO2 into liquid fuels on rutile metal oxide surfaces is developed by using DFT calculations. We consider oxide overlayer structures on RuO2(1 1 0) surfaces as model catalysts to elucidate the trends and limitations in the CO2 reduction...... reaction (CO2RR) based on thermodynamic analysis. We aim to specify the requirements for CO2RR catalysts to establish adsorbate scaling relations and use these to derive activity volcanoes. Computational results show that the OH* binding free energy is a good descriptor of the thermodynamic limitations...

  8. Logo Matching for Document Image Retrieval Using SIFT Descriptors

    Directory of Open Access Journals (Sweden)

    Boyapati Bharathidevi

    2017-02-01

    Full Text Available In current trends the logos are playing a vital role in industrial and all commercial applications. Fundamentally the logo is defined as it’s a graphic entity which contains colors textures, shapes and text etc., which is organized in some special visible format. But unfortunately it is very difficult thing to save their brand logos from duplicates. In practical world there are several systems available for logo reorganization and detection with different kinds of requirements. Two dimensional global descriptors are used for logo matching and reorganization. The concept of Shape descriptors based on Shape context and the global descriptors are based on the logo contours. There is an algorithm which is implemented for logo detection is based on partial spatial context and spatial spectral saliency (SSS. The SSS is able to keep away from the confusion effect of background and also speed up the process of logo detection. All such methods are useful only when the logo is visible completely without noise and not subjected to change. We contribute, through this paper, to the design of a novel variation framework able to match and recognize multiple instances of multiple reference logos in image archives. Reference logos and test images are seen as constellations of local features (interest points, regions, etc. and matched by minimizing an energy function mixing: 1 a fidelity term that measures the quality of feature matching, 2 a neighborhood criterion that captures feature co-occurrence geometry, and 3 a regularization term that controls the smoothness of the matching solution. We also introduce a detection/recognition procedure and study its theoretical consistency.

  9. Image Retrieval Method Using Top-surf Descriptor

    CERN Document Server

    Ji, Ye

    2011-01-01

    This report presents the results and details of a content-based image retrieval project using the Top-surf descriptor. The experimental results are preliminary, however, it shows the capability of deducing objects from parts of the objects or from the objects that are similar. This paper uses a dataset consisting of 1200 images of which 800 images are equally divided into 8 categories, namely airplane, beach, motorbike, forest, elephants, horses, bus and building, while the other 400 images are randomly picked from the Internet. The best results achieved are from building category.

  10. QSPR Studies on lgKow and lgKoc of Fluorobenzenes and Property Parameters Based on HF and DFT Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Xing-Chuan; YU Jing; WANG Zun-Yao; LIU Hong-Xia

    2006-01-01

    Quantum chemistry parameters of 22 fluorobenzenes were computed at six levels using Hartree-Fock and DFT methods. Based on the experimental data of n-octanol/water partition coefficient (lgKow), a three-parameter (dipole moments (μ), zero point energy (ZPE) and free energy (G°)) quantitative correlation equation that can predict lgKow was developed using structural and thermodynamic parameters as theoretical descriptors. Similarly, based on experimental data of soil organic carbon sorption coefficient (lgKoc), the other three-parameter (the most negative atomic net charge of molecule (q-), dipole moments (μ) and molecular volume (Vi)) quantitative correlation equation that can predict lgKoc was given. Quantitative correlation equations based on B3LYP/6-311G** calculation were validated by VIF (variance inflation factors) and t-test and used to predict lgKow and lgKoc of a series of compounds. The result showed that the correlation and prediction ability of lgKoc equations based on three levels of HF/STO-3G, B3LYP/6-31G* and B3LYP/6-311G** are all more advantageous than those based on AM1.

  11. Deep Self-Convolutional Activations Descriptor for Dense Cross-Modal Correspondence

    OpenAIRE

    Kim, Seungryong; Min, Dongbo; Lin, Stephen; Sohn, Kwanghoon

    2016-01-01

    We present a novel descriptor, called deep self-convolutional activations (DeSCA), designed for establishing dense correspondences between images taken under different imaging modalities, such as different spectral ranges or lighting conditions. Motivated by descriptors based on local self-similarity (LSS), we formulate a novel descriptor by leveraging LSS in a deep architecture, leading to better discriminative power and greater robustness to non-rigid image deformations than state-of-the-ar...

  12. Novel structural descriptors for automated colon cancer detection and grading.

    Science.gov (United States)

    Rathore, Saima; Hussain, Mutawarra; Aksam Iftikhar, Muhammad; Jalil, Abdul

    2015-09-01

    The histopathological examination of tissue specimens is necessary for the diagnosis and grading of colon cancer. However, the process is subjective and leads to significant inter/intra observer variation in diagnosis as it mainly relies on the visual assessment of histopathologists. Therefore, a reliable computer-aided technique, which can automatically classify normal and malignant colon samples, and determine grades of malignant samples, is required. In this paper, we propose a novel colon cancer diagnostic (CCD) system, which initially classifies colon biopsy images into normal and malignant classes, and then automatically determines the grades of colon cancer for malignant images. To this end, various novel structural descriptors, which mathematically model and quantify the variation among the structure of normal colon tissues and malignant tissues of various cancer grades, have been employed. Radial basis function (RBF) kernel of support vector machines (SVM) has been employed as classifier in order to classify/grade colon samples based on these descriptors. The proposed system has been tested on 92 malignant and 82 normal colon biopsy images. The classification performance has been measured in terms of various performance measures, and quite promising performance has been observed. Compared with previous techniques, the proposed system has demonstrated better cancer detection (classification accuracy=95.40%) and grading (classification accuracy=93.47%) capability. Therefore, the proposed CCD system can provide a reliable second opinion to the histopathologists.

  13. Descriptor Learning via Supervised Manifold Regularization for Multioutput Regression.

    Science.gov (United States)

    Zhen, Xiantong; Yu, Mengyang; Islam, Ali; Bhaduri, Mousumi; Chan, Ian; Li, Shuo

    2016-06-08

    Multioutput regression has recently shown great ability to solve challenging problems in both computer vision and medical image analysis. However, due to the huge image variability and ambiguity, it is fundamentally challenging to handle the highly complex input-target relationship of multioutput regression, especially with indiscriminate high-dimensional representations. In this paper, we propose a novel supervised descriptor learning (SDL) algorithm for multioutput regression, which can establish discriminative and compact feature representations to improve the multivariate estimation performance. The SDL is formulated as generalized low-rank approximations of matrices with a supervised manifold regularization. The SDL is able to simultaneously extract discriminative features closely related to multivariate targets and remove irrelevant and redundant information by transforming raw features into a new low-dimensional space aligned to targets. The achieved discriminative while compact descriptor largely reduces the variability and ambiguity for multioutput regression, which enables more accurate and efficient multivariate estimation. We conduct extensive evaluation of the proposed SDL on both synthetic data and real-world multioutput regression tasks for both computer vision and medical image analysis. Experimental results have shown that the proposed SDL can achieve high multivariate estimation accuracy on all tasks and largely outperforms the algorithms in the state of the arts. Our method establishes a novel SDL framework for multioutput regression, which can be widely used to boost the performance in different applications.

  14. Face liveness detection using shearlet-based feature descriptors

    Science.gov (United States)

    Feng, Litong; Po, Lai-Man; Li, Yuming; Yuan, Fang

    2016-07-01

    Face recognition is a widely used biometric technology due to its convenience but it is vulnerable to spoofing attacks made by nonreal faces such as photographs or videos of valid users. The antispoof problem must be well resolved before widely applying face recognition in our daily life. Face liveness detection is a core technology to make sure that the input face is a live person. However, this is still very challenging using conventional liveness detection approaches of texture analysis and motion detection. The aim of this paper is to propose a feature descriptor and an efficient framework that can be used to effectively deal with the face liveness detection problem. In this framework, new feature descriptors are defined using a multiscale directional transform (shearlet transform). Then, stacked autoencoders and a softmax classifier are concatenated to detect face liveness. We evaluated this approach using the CASIA Face antispoofing database and replay-attack database. The experimental results show that our approach performs better than the state-of-the-art techniques following the provided protocols of these databases, and it is possible to significantly enhance the security of the face recognition biometric system. In addition, the experimental results also demonstrate that this framework can be easily extended to classify different spoofing attacks.

  15. Multichannel linear descriptors analysis for sustained attention-related electroencephalography.

    Science.gov (United States)

    Liu, Tian; Yan, Nan; Chen, Yanni; Wang, Jue

    2013-08-07

    This study investigated the differences in brain functional state between sustained attention and ignoring task conditions using the electroencephalography in association with sustained attention to response task (SART) performance. Multichannel electroencephalography data were obtained from 10 male healthy volunteers while performing the SART. Three multichannel linear descriptors, that is spatial complexity (Ω), field strength (Σ), and frequency of field changes (Φ), were applied to analyze three frequency bands (θ, α, and β) for sustained attention and ignoring task conditions. The experimental results showed that participants had a significantly lower Ω value in the θ and α band in the SART state. The Σ value was significantly higher in each frequency band of interest in almost all region of interest areas during SART performance. In addition, the Φ value was significantly lower in the θ band and significantly higher in the β band during the sustained attention condition. The results indicated that multichannel linear descriptors could show the differences in brain functions between sustained attention and ignoring task conditions, and might be used to evaluate disorders with an attentional dysfunction.

  16. Reshaping Plant Biology: Qualitative and Quantitative Descriptors for Plant Morphology

    Science.gov (United States)

    Balduzzi, Mathilde; Binder, Brad M.; Bucksch, Alexander; Chang, Cynthia; Hong, Lilan; Iyer-Pascuzzi, Anjali S.; Pradal, Christophe; Sparks, Erin E.

    2017-01-01

    An emerging challenge in plant biology is to develop qualitative and quantitative measures to describe the appearance of plants through the integration of mathematics and biology. A major hurdle in developing these metrics is finding common terminology across fields. In this review, we define approaches for analyzing plant geometry, topology, and shape, and provide examples for how these terms have been and can be applied to plants. In leaf morphological quantifications both geometry and shape have been used to gain insight into leaf function and evolution. For the analysis of cell growth and expansion, we highlight the utility of geometric descriptors for understanding sepal and hypocotyl development. For branched structures, we describe how topology has been applied to quantify root system architecture to lend insight into root function. Lastly, we discuss the importance of using morphological descriptors in ecology to assess how communities interact, function, and respond within different environments. This review aims to provide a basic description of the mathematical principles underlying morphological quantifications. PMID:28217137

  17. Object tracking on mobile devices using binary descriptors

    Science.gov (United States)

    Savakis, Andreas; Quraishi, Mohammad Faiz; Minnehan, Breton

    2015-03-01

    With the growing ubiquity of mobile devices, advanced applications are relying on computer vision techniques to provide novel experiences for users. Currently, few tracking approaches take into consideration the resource constraints on mobile devices. Designing efficient tracking algorithms and optimizing performance for mobile devices can result in better and more efficient tracking for applications, such as augmented reality. In this paper, we use binary descriptors, including Fast Retina Keypoint (FREAK), Oriented FAST and Rotated BRIEF (ORB), Binary Robust Independent Features (BRIEF), and Binary Robust Invariant Scalable Keypoints (BRISK) to obtain real time tracking performance on mobile devices. We consider both Google's Android and Apple's iOS operating systems to implement our tracking approach. The Android implementation is done using Android's Native Development Kit (NDK), which gives the performance benefits of using native code as well as access to legacy libraries. The iOS implementation was created using both the native Objective-C and the C++ programing languages. We also introduce simplified versions of the BRIEF and BRISK descriptors that improve processing speed without compromising tracking accuracy.

  18. Object classfication from RGB-D images using depth context kernel descriptors

    DEFF Research Database (Denmark)

    Pan, Hong; Olsen, Søren Ingvor; Zhu, Yaping

    2015-01-01

    Context cue is important in object classification. By embedding the depth context cue of image attributes into kernel descriptors, we propose a new set of depth image descriptors called depth context kernel descriptors (DCKD) for RGB-D based object classification. The motivation of DCKD is to use...... the depth consistency of image attributes defined within a neighboring region to improve the robustness of descriptor matching in the kernel space. Moreover, a novel joint spatial-depth pooling (JSDP) scheme, which further partitions image sub-regions using the depth cue and pools features in both 2D image...

  19. Enhancing Volumetric Bouligand-Minkowski Fractal Descriptors by using Functional Data Analysis

    CERN Document Server

    Florindo, João Batista; Bruno, Odemir Martinez; 10.1142/S0129183111016701

    2012-01-01

    This work proposes and study the concept of Functional Data Analysis transform, applying it to the performance improving of volumetric Bouligand-Minkowski fractal descriptors. The proposed transform consists essentially in changing the descriptors originally defined in the space of the calculus of fractal dimension into the space of coefficients used in the functional data representation of these descriptors. The transformed decriptors are used here in texture classification problems. The enhancement provided by the FDA transform is measured by comparing the transformed to the original descriptors in terms of the correctness rate in the classification of well known datasets.

  20. Maximum Topological Distances Based Indices as Molecular Descriptors for QSPR. 4. Modeling the Enthalpy of Formation of Hydrocarbons from Elements

    Directory of Open Access Journals (Sweden)

    Andrey A. Toropov

    2001-06-01

    Full Text Available The enthalpy of formation of a set of 60 hydroarbons is calculated on the basis of topological descriptors defined from the distance and detour matrices within the realm of the QSAR/QSPR theory. Linear and non-linear polynomials fittings are made and results show the need to resort to higher-order regression equations in order to get better concordances between theoretical results and experimental available data. Besides, topological indices computed from maximum order distances seems to yield rather satisfactory predictions of heats of formation for hydrocarbons.

  1. Collision cross section prediction of deprotonated phenolics in a travelling-wave ion mobility spectrometer using molecular descriptors and chemometrics

    Energy Technology Data Exchange (ETDEWEB)

    Gonzales, Gerard Bryan, E-mail: gerard.gonzales@ugent.be [Food Chemistry and Human Nutrition (NutriFOODChem), Department of Food Safety and Food Quality, Faculty of Bioscience Engineering, Ghent University (Belgium); Laboratory of Agrozoology, Department of Crop Protection, Faculty of Bioscience Engineering, Ghent University (Belgium); Department of Applied Biological Science, Faculty of Bioscience Engineering, Ghent University (Belgium); Smagghe, Guy [Laboratory of Agrozoology, Department of Crop Protection, Faculty of Bioscience Engineering, Ghent University (Belgium); Coelus, Sofie; Adriaenssens, Dieter [Food Chemistry and Human Nutrition (NutriFOODChem), Department of Food Safety and Food Quality, Faculty of Bioscience Engineering, Ghent University (Belgium); De Winter, Karel; Desmet, Tom [Center for Industrial Biotechnology and Biocatalysis, Faculty of Bioscience Engineering, Ghent University (Belgium); Raes, Katleen [Department of Applied Biological Science, Faculty of Bioscience Engineering, Ghent University (Belgium); Van Camp, John, E-mail: john.vancamp@ugent.be [Food Chemistry and Human Nutrition (NutriFOODChem), Department of Food Safety and Food Quality, Faculty of Bioscience Engineering, Ghent University (Belgium)

    2016-06-14

    The combination of ion mobility and mass spectrometry (MS) affords significant improvements over conventional MS/MS, especially in the characterization of isomeric metabolites due to the differences in their collision cross sections (CCS). Experimentally obtained CCS values are typically matched with theoretical CCS values from Trajectory Method (TM) and/or Projection Approximation (PA) calculations. In this paper, predictive models for CCS of deprotonated phenolics were developed using molecular descriptors and chemometric tools, stepwise multiple linear regression (SMLR), principal components regression (PCR), and partial least squares regression (PLS). A total of 102 molecular descriptors were generated and reduced to 28 after employing a feature selection tool, composed of mass, topological descriptors, Jurs descriptors and shadow indices. Therefore, the generated models considered the effects of mass, 3D conformation and partial charge distribution on CCS, which are the main parameters for either TM or PA (only 3D conformation) calculations. All three techniques yielded highly predictive models for both the training (R{sup 2}{sub SMLR} = 0.9911; R{sup 2}{sub PCR} = 0.9917; R{sup 2}{sub PLS} = 0.9918) and validation datasets (R{sup 2}{sub SMLR} = 0.9489; R{sup 2}{sub PCR} = 0.9761; R{sup 2}{sub PLS} = 0.9760). Also, the high cross validated R{sup 2} values indicate that the generated models are robust and highly predictive (Q{sup 2}{sub SMLR} = 0.9859; Q{sup 2}{sub PCR} = 0.9748; Q{sup 2}{sub PLS} = 0.9760). The predictions were also very comparable to the results from TM calculations using modified mobcal (N2). Most importantly, this method offered a rapid (<10 min) alternative to TM calculations without compromising predictive ability. These methods could therefore be used in routine analysis and could be easily integrated to metabolite identification platforms. - Highlights: • CCS for deprotonated phenolics were measured using TWIMS.

  2. Prediction of monomer reactivity in radical copolymerizations from transition state quantum chemical descriptors

    Directory of Open Access Journals (Sweden)

    Zhengde Tan

    2013-01-01

    Full Text Available In comparison with the Q-e scheme, the Revised Patterns Scheme: the U, V Version (the U-V scheme has greatly improved both its accessibility and its accuracy in interpreting and predicting the reactivity of a monomer in free-radical copolymerizations. Quantitative structure-activity relationship (QSAR models were developed to predict the reactivity parameters u and v of the U-V scheme, by applying genetic algorithm (GA and support vector machine (SVM techniques. Quantum chemical descriptors used for QSAR models were calculated from transition state species with structures C¹H3 - C²HR³• or •C¹H2 - C²H2R³ (formed from vinyl monomers C¹H²=C²HR³ + H•, using density functional theory (DFT, at the UB3LYP level of theory with 6-31G(d basis set. The optimum support vector regression (SVR model of the reactivity parameter u based on Gaussian radial basis function (RBF kernel (C = 10, ε = 10- 5 and γ = 1.0 produced root-mean-square (rms errors for the training, validation and prediction sets being 0.220, 0.326 and 0.345, respectively. The optimal SVR model for v with the RBF kernel (C = 20, ε = 10- 4 and γ = 1.2 produced rms errors for the training set of 0.123, the validation set of 0.206 and the prediction set of 0.238. The feasibility of applying the transition state quantum chemical descriptors to develop SVM models for reactivity parameters u and v in the U-V scheme has been demonstrated.

  3. CORAL Software: Analysis of Impacts of Pharmaceutical Agents Upon Metabolism via the Optimal Descriptors.

    Science.gov (United States)

    Toropova, Mariya A; Raska, Ivan; Toporova, Alla P; Raskova, Maria

    2017-01-01

    The CORAL software has been developed as a tool to build up quantitative structure- activity relationships (QSAR) for various endpoints. The task of the present work was to estimate and to compare QSAR models for biochemical activity of various therapeutic agents, which are built up by the CORAL software. The Monte Carlo technique gives possibility to build up predictive model of an endpoint by means of selection of so-called correlation weights of various molecular features extracted from simplified molecular input-line entry system (SMILES). Descriptors calculated with these weights are basis for building up correlations "structure - endpoint". Optimal descriptors, which are aimed to predict values of endpoints with apparent influence upon metabolism are crytically compared in aspect of their robustness and heuristic potential. Arguments which are confirming the necessity of reformulation of basics of QSARs are listed: (i) each QSAR model is stochastic experiment. The result of this experiment is defined by distribution into the training set and validation set; (ii) predictive potential of a model should be checked up with a group of different splits; and (iii) only model stochastically stable for a group of splits can be estimated as a reliable tool for the prediction. Examples of the improvement of the models previously suggested are demonstrated. The current version of the CORAL software remains a convenient tool to build up predictive models. The Monte Carlo technique involved for the software confirms the principle "QSAR is a random event" is important paradigm for the QSPR/QSAR analyses. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

  4. Intracellular Trafficking of Baculovirus Particles: A Quantitative Study of the HearNPV/HzAM1 Cell and AcMNPV/Sf9 Cell Systems.

    Science.gov (United States)

    Matindoost, Leila; Nielsen, Lars K; Reid, Steve

    2015-05-05

    To replace the in vivo production of baculovirus-based biopesticides with a more convenient in vitro produced product, the limitations imposed by in vitro production have to be solved. One of the main problems is the low titer of HearNPV budded virions (BV) in vitro as the use of low BV titer stocks can result in non-homogenous infections resulting in multiple virus replication cycles during scale up that leads to low Occlusion Body yields. Here we investigate the baculovirus traffic in subcellular fractions of host cells throughout infection with an emphasis on AcMNPV/Sf9 and HearNPV/HzAM1 systems distinguished as "good" and "bad" BV producers, respectively. qPCR quantification of viral DNA in the nucleus, cytoplasm and extracellular fractions demonstrated that although the HearNPV/HzAM1 system produces twice the amount of vDNA as the AcMNPV/Sf9 system, its percentage of BV to total progeny vDNA was lower. vDNA egress from the nucleus to the cytoplasm is sufficient in both systems, however, a higher percentage of vDNA in the HearNPV/HzAM1 system remain in the cytoplasm and do not bud out of the cells compared to the AcMNPV/Sf9 system. In both systems more than 75% of the vDNA produced in the nuclear fraction go unused, without budding or being encapsulated in OBs showing the capacity for improvements that could result from the engineering of the virus/cell line systems to achieve better productivities for both BV and OB yields.

  5. Intracellular Trafficking of Baculovirus Particles: A Quantitative Study of the HearNPV/HzAM1 Cell and AcMNPV/Sf9 Cell Systems

    Directory of Open Access Journals (Sweden)

    Leila Matindoost

    2015-05-01

    Full Text Available To replace the in vivo production of baculovirus-based biopesticides with a more convenient in vitro produced product, the limitations imposed by in vitro production have to be solved. One of the main problems is the low titer of HearNPV budded virions (BV in vitro as the use of low BV titer stocks can result in non-homogenous infections resulting in multiple virus replication cycles during scale up that leads to low Occlusion Body yields. Here we investigate the baculovirus traffic in subcellular fractions of host cells throughout infection with an emphasis on AcMNPV/Sf9 and HearNPV/HzAM1 systems distinguished as “good” and “bad” BV producers, respectively. qPCR quantification of viral DNA in the nucleus, cytoplasm and extracellular fractions demonstrated that although the HearNPV/HzAM1 system produces twice the amount of vDNA as the AcMNPV/Sf9 system, its percentage of BV to total progeny vDNA was lower. vDNA egress from the nucleus to the cytoplasm is sufficient in both systems, however, a higher percentage of vDNA in the HearNPV/HzAM1 system remain in the cytoplasm and do not bud out of the cells compared to the AcMNPV/Sf9 system. In both systems more than 75% of the vDNA produced in the nuclear fraction go unused, without budding or being encapsulated in OBs showing the capacity for improvements that could result from the engineering of the virus/cell line systems to achieve better productivities for both BV and OB yields.

  6. Descriptor Based Analysis of Digital 3D Shapes

    DEFF Research Database (Denmark)

    Welnicka, Katarzyna

    challenges. One such challenge, which is addressed in this thesis, is to develop computational methods for classifying shapes which are in agreement with the human way of understanding and classifying shapes. In this dissertation we first present a shape descriptor based on the process of diffusion......Analysis and processing of 3D digital shapes is a significant research area with numerous medical, industrial, and entertainment applications which has gained enormously in importance as optical scanning modalities have started to make acquired 3D geometry commonplace. The area holds many......, in conjunction with the method of Reeb graphs for skeletonization, it is an effective tool for generating scale dependent skeletons of shapes represented as 3D triangle meshes. The second part of the thesis aims at capturing the style phenomenon. The style of an object is easily recognized by humans...

  7. Generalized PID observer design for descriptor linear systems.

    Science.gov (United States)

    Wu, Ai-Guo; Duan, Guang-Ren; Fu, Yan-Ming

    2007-10-01

    A type of generalized proportional-integral-derivative observers is proposed for descriptor linear systems. Based on a general parametric solution to a type of generalized Sylvester matrix equations, a parametric design approach for such observers is established. The proposed approach provides parameterizations for all the observer gain matrices, gives the parametric expression for the corresponding left eigenvector matrix of the observer system matrix, realizes the elimination of impulsive behaviors, and guarantees the regularity of the observer system. The design method can offer all the degrees of design freedom, which can be utilized to achieve various desired system specifications and performances. In addition, a numerical example is employed to show the design procedure and illustrate the effect of the presented approach.

  8. INFORMATION RETRIEVAL SYSTEM USING MULTIWORDS EXPRESSIONS (MWE AS DESCRIPTORS

    Directory of Open Access Journals (Sweden)

    Edson Marchetti da Silva

    2012-08-01

    Full Text Available This paper aims to propose an alternative method for retrieving documents using Multiwords Expressions (MWE extracted from a document base to be used as descriptors in search of an Information Retrieval System (IRS. In this sense, unlike methods that consider the text as a set of words, bag of words, we propose a method that takes into account the characteristics of the physical structure of the document in the extraction process of MWE. From this set of terms comparing pre-processed using an exhaustive algorithmic technique proposed by the authors with the results obtained for thirteen different measures of association statistics generated by the software Ngram Statistics Package (NSP. To perform this experiment was set up with a corpus of documents in digital format

  9. Learning physical descriptors for materials science by compressed sensing

    Science.gov (United States)

    Ghiringhelli, Luca M.; Vybiral, Jan; Ahmetcik, Emre; Ouyang, Runhai; Levchenko, Sergey V.; Draxl, Claudia; Scheffler, Matthias

    2017-02-01

    The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and exploitation of the scientific information requires new and dedicated methodology based on approaches from statistical learning, compressed sensing, and other recent methods from applied mathematics, computer science, statistics, signal processing, and information science. In this paper, we explain and demonstrate a compressed-sensing based methodology for feature selection, specifically for discovering physical descriptors, i.e., physical parameters that describe the material and its properties of interest, and associated equations that explicitly and quantitatively describe those relevant properties. As showcase application and proof of concept, we describe how to build a physical model for the quantitative prediction of the crystal structure of binary compound semiconductors.

  10. Optimal $RH_2$-- and $RH_\\infty$--Approximation of Unstable Descriptor Systems

    CERN Document Server

    Köhler, Marcus

    2012-01-01

    We consider the following problem. Given an unstable continuous--time descriptor system with transfer function $G$, find a stable descriptor system whose transfer function is the best approximation of $G$ in the spaces $RH_2$ and $RH_\\infty$, respectively. Explicit optimal solutions are presented under consideration of numerical issues.

  11. Region descriptors for automatic classification of small sea targets in infrared video

    NARCIS (Netherlands)

    Mouthaan, M.M.; Broek, S.P. van den; Hendriks, E.A.; Schwering, P.B.W.

    2011-01-01

    We evaluate the performance of different key-point detectors and region descriptors when used for automatic classification of small sea targets in infrared video. In our earlier research performed on this subject as well as in other literature, many different region descriptors have been proposed. H

  12. 75 FR 2879 - Use of Tobacco Marketing Descriptors to Convey Modified Risk; Request for Comments

    Science.gov (United States)

    2010-01-19

    ... information will be used to further FDA's efforts to reduce misleading and deceptive advertising practices..., labeling, or advertising of which uses the descriptors `light', `mild', or `low' or similar descriptors... label, labeling, or advertising of modified risk tobacco products. III. Comments Interested persons may...

  13. Photoconversion and fluorescence properties of a red/green-type cyanobacteriochrome AM1_C0023g2 that binds not only phycocyanobilin but also biliverdin.

    Directory of Open Access Journals (Sweden)

    Keiji eFushimi

    2016-04-01

    Full Text Available Cyanobacteriochromes (CBCRs are distantly related to the red/far-red responsive phytochromes. Red/green-type CBCRs are widely distributed among various cyanobacteria. The red/green-type CBCRs covalently bind phycocyanobilin (PCB and show red/green reversible photoconversion. Recent studies revealed that some red/green-type CBCRs from chlorophyll d-bearing cyanobacterium Acaryochloris marina covalently bind not only PCB but also biliverdin (BV. The BV-binding CBCRs show far-red/orange reversible photoconversion. Here, we identified another CBCR (AM1_C0023g2 from A. marina that also covalently binds not only PCB but also BV with high binding efficiencies, although BV chromophore is unstable in the presence of urea. Replacement of Ser334 with Gly resulted in significant improvement in the yield of the BV-binding holoprotein, thereby ensuring that the mutant protein is a fine platform for future development of optogenetic switches. We also succeeded in detecting near-infrared fluorescence from mammalian cells harboring PCB-binding AM1_C0023g2 whose fluorescence quantum yield is 3.0%. Here the PCB-binding holoprotein is shown as a platform for future development of fluorescent probes.

  14. Developmental changes in pulpal sensory innervation of rat incisors and molars shown on a single injection of the fluorescent dye AM1-43.

    Science.gov (United States)

    Nishikawa, Sumio

    2007-12-01

    Developmental changes in pulpal innervation of rat incisors and molars were examined using the fluorescent styryl dye AM1-43, which labels sensory cells and nerves in vivo. From 2 to 40 days after birth, the animals were injected once with a small amount of AM1-43 solution (2 microg/g bodyweight). One day after the injection, the animals were killed and examined. In 3-day-old rats, neither incisors nor molars were innervated. In 7-day-old rats, the pulp of incisors and molars was innervated as indicated by fine intensely stained varicose sensory fibers and thicker intensely stained fibers running mostly along the blood vessels. In 15-, 27-, and 41-day-old rats, sensory nerve fibers neither passed through the odontoblast layer nor penetrated into the dentin in incisors, whereas the sensory nerve fibers penetrated into the coronal dentin through the odontoblast layers in molars. These results suggest that innervation of dental pulp is composed of two phases: (i) linear penetration of nerve fibers along blood vessels into the pulp space; and (ii) sprouting and extension of nerve fibers into coronal dentin. Innervation of the incisor pulp may stop at the first phase.

  15. A new region descriptor for multi-modal medical image registration and region detection.

    Science.gov (United States)

    Xiaonan Wan; Dongdong Yu; Feng Yang; Caiyun Yang; Chengcai Leng; Min Xu; Jie Tian

    2015-08-01

    Establishing accurate anatomical correspondences plays a critical role in multi-modal medical image registration and region detection. Although many features based registration methods have been proposed to detect these correspondences, they are mostly based on the point descriptor which leads to high memory cost and could not represent local region information. In this paper, we propose a new region descriptor which depicts the features in each region, instead of in each point, as a vector. First, feature attributes of each point are extracted by a Gabor filter bank combined with a gradient filter. Then, the region descriptor is defined as the covariance of feature attributes of each point inside the region, based on which a cost function is constructed for multi-modal image registration. Finally, our proposed region descriptor is applied to both multi-modal region detection and similarity metric measurement in multi-modal image registration. Experiments demonstrate the feasibility and effectiveness of our proposed region descriptor.

  16. Weighted Multi-Scale Image Matching Based on Harris-Sift Descriptor

    Directory of Open Access Journals (Sweden)

    Can Sun

    2013-10-01

    Full Text Available According to the rotational invariance of Harris corner detectorand the robustness of Sift descriptor. An improved Harris-Sift corner descriptor was proposed. At first, the algorithm given multi-scale strategy to Harris corner, improved corner counting method and removed redundant points at the same time, then, the corner was directly applied to low-pass Gaussian filter image. Based on the histogram of Sift feature descriptor, generates a new 128-dimensional feature vector descriptor by multi-scale Gauss weighted.Through the above, Harris corner detectorand Sift descriptorwas normalizedin the scale layer and gradient features. The experiment results indicated that, the improved corner descriptorcomprised both advantage of Harris corner detection and Sift feature descriptor. The method reduced the computation time and the false match rate, which could be validly applied to the robotstereo vision matching andthree-dimensional reconstruction.      

  17. Descriptors for ions and ion-pairs for use in linear free energy relationships.

    Science.gov (United States)

    Abraham, Michael H; Acree, William E

    2016-01-22

    The determination of Abraham descriptors for single ions is reviewed, and equations are given for the partition of single ions from water to a number of solvents. These ions include permanent anions and cations and ionic species such as carboxylic acid anions, phenoxide anions and protonated base cations. Descriptors for a large number of ions and ionic species are listed, and equations for the prediction of Abraham descriptors for ionic species are given. The application of descriptors for ions and ionic species to physicochemical processes is given; these are to water-solvent partitions, HPLC retention data, immobilised artificial membranes, the Finkelstein reaction and diffusion in water. Applications to biological processes include brain permeation, microsomal degradation of drugs, skin permeation and human intestinal absorption. The review concludes with a section on the determination of descriptors for ion-pairs.

  18. Theoretically Predicted Descriptors Based Quantitative Structure Activity Relationship Study of the Activity of Acridines Against B-16 Melanoma

    Directory of Open Access Journals (Sweden)

    Bahjat A. Saeed

    2011-01-01

    Full Text Available Problem statement: The probability of success and reducing time and coast in drug discovery process could be increased on the basis of QSAR techniques. The study involves the QSAR investigation of 20 bioactive acridines that have activity against Approach: Molecular descriptors, total energy, van der Waals volume, molecular volume, HOMO energy, HOMO-LUMO energy gap, polarizability, refractivity, bond angle of C8-N9-C2 and bond length of C14-N6 were calculated. Initial geometry optimizations were carried out with RM1 Hamiltonian. Lowest energy conformers were subjected to single point calculations by DFT method. Several models for the prediction of biological activity have been drawn up by using the multiple regression technique. Results: Four models with R2 ranges from 0.88-0.93 were predicted. A model with hepta-parametric equation with R2 0.93 was used to predict the biological activities, the agreement between the observed and the predicted values was up to 93%. Conclusion: The biological activity of the studied acridines can be modeled with quantum chemical molecular descriptors.

  19. Computational study on 3D structure of L-aspartic acid and L-glutamic acid: molecular descriptors and properties

    Directory of Open Access Journals (Sweden)

    Stefaniu Amalia

    2016-06-01

    Full Text Available The aim of this work is to provide a comprehensive and complex analysis of molecular descriptors and properties of two similar amino acids, L-Aspartic acid and L-Glutamic acid, using a software tool for calculations and properties predictions. As amino acids are model compounds for predicting the physical-chemical properties and behavior of biological, larger molecules as peptides or proteins, researches were focused on providing accurate mechanical calculations using: molecular/mechanical methods. Our study aims to initiate a linear scaling approach, by dividing a large system into small subsystems and performing the calculations for each, individually, then, embedding and correcting the information globally. The calculations were performed on the 3D structure of the studied amino acids that were first generated, as CPK model, and optimized by energy minimization. A comparative assay on their topological, molecular descriptors and properties was conducted, in vacuum and in water, using the Hartree-Fock model and second-order Møller-Plesset perturbation theory MP2 for predicting structure, energy and property calculations with Spartan’14 software. Values of molecular properties such as area, volume, polar surface area, polarizability, ovality, logP, dipole moment, HOMO-LUMO gap, distances and angles between atoms, were obtained. The results have been interpreted in terms of electronic effects of side chain groups, molecular deformability, steric factors and reactivity. This approach can be extended to other amino acids in order to predict protein-ligand interactions, important aspects in drug design studies and protein engineering.

  20. Contrast-enhanced spectral mammography: Impact of the qualitative morphology descriptors on the diagnosis of breast lesions

    Energy Technology Data Exchange (ETDEWEB)

    Mohamed Kamal, Rasha [Radiology Department (Women' s Imaging unit), Kasr ElAiny Hospital, Cairo University (Egypt); Hussien Helal, Maha [Radiology Department (Breast Imaging unit), National Cancer Institute, Cairo University (Egypt); Wessam, Rasha [Radiology Department (Women' s Imaging unit), Kasr ElAiny Hospital, Cairo University (Egypt); Mahmoud Mansour, Sahar, E-mail: sahar_mnsr@yahoo.com [Radiology Department (Breast Imaging unit), National Cancer Institute, Cairo University (Egypt); Godda, Iman [Pathology Department, National Cancer Institute, Cairo University (Egypt); Alieldin, Nelly [Statistics Department, National Cancer Institute, Cairo University (Egypt)

    2015-06-15

    Highlights: • We studied interpretation criteria for enhancing lesions on CESM. • We evaluated the enhancement patterns of 211 breast lesions. • Our results proved that CESM minimized positive and negative falsies in DM. • The proposed CESM lexicon helped in characterization and categorization. - Abstract: Objective: To analyze the morphology and enhancement characteristics of breast lesions on contrast-enhanced spectral mammography (CESM) and to assess their impact on the differentiation between benign and malignant lesions. Materials and method: This ethics committee approved study included 168 consecutive patients with 211 breast lesions over 18 months. Lesions classified as non-enhancing and enhancing and then the latter group was subdivided into mass and non-mass. Mass lesions descriptors included: shape, margins, pattern and degree of internal enhancement. Non-mass lesions descriptors included: distribution, pattern and degree of internal enhancement. The impact of each descriptor on diagnosis individually assessed using Chi test and the validity compared in both benign and malignant lesions. The overall performance of CESM were also calculated. Results: The study included 102 benign (48.3%) and 109 malignant (51.7%) lesions. Enhancement was encountered in 145/211 (68.7%) lesions. They further classified into enhancing mass (99/145, 68.3%) and non-mass lesions (46/145, 31.7%). Contrast uptake was significantly more frequent in malignant breast lesions (p value ≤0.001). Irregular mass lesions with intense and heterogeneous enhancement patterns correlated with a malignant pathology (p value ≤0.001). CESM showed an overall sensitivity of 88.99% and specificity of 83.33%. The positive and negative likelihood ratios were 5.34 and 0.13 respectively. Conclusion: The assessment of the morphology and enhancement characteristics of breast lesions on CESM enhances the performance of digital mammography in the differentiation between benign and malignant

  1. Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds

    Science.gov (United States)

    Weber, K. C.; Honório, K. M.; da Silva, S. L.; Mercadante, R.; da Silva, A. B. F.

    In the present study, the aim was to select electronic properties responsible for free radical scavenging ability of a set of 25 flavonoid compounds employing chemometric methods. Electronic parameters were calculated using the AM1 semiempirical method, and chemometric methods (principal component analysis, hierarchical cluster analysis, and k-nearest neighbor) were used with the aim to build models able to find relationships between electronic features and the antioxidant activity presented by the compounds studied. According to these models, four electronic variables can be considered important to discriminate more and less antioxidant flavonoid compounds: polarizability (α), charge at carbon 3 (QC3), total charge at substituent 5 (QS5), and total charge at substituent 3' (QS3'). The features found as being responsible for the antioxidant activity of the flavonoid compounds studied are consistent with previous results found in the literature. The results obtained can also bring improvements in the search for better antioxidant flavonoid compounds.

  2. Mechanistic Details and Reactivity Descriptors in Oxidation and Acid Catalysis of Methanol

    Energy Technology Data Exchange (ETDEWEB)

    Deshlahra, Prashant; Carr, Robert T.; Chai, Song-Hai; Iglesia, Enrique

    2015-02-06

    Acid and redox reaction rates of CH₃OH-O₂ mixtures on polyoxometalate (POM) clusters, together with isotopic, spectroscopic, and theoretical assessments of catalyst properties and reaction pathways, were used to define rigorous descriptors of reactivity and to probe the compositional effects for oxidative dehydrogenation (ODH) and dehydration reactions. ³¹P-MAS NMR, transmission electron microscopy and titrations of protons with di-tert-butylpyridine during catalysis showed that POM clusters retained their Keggin structure upon dispersion on SiO₂ and after use in CH₃OH reactions. The effects of CH₃OH and O₂ pressures and of D-substitution on ODH rates show that C-H activation in molecularly adsorbed CH₃OH is the sole kinetically relevant step and leads to reduced centers as intermediates present at low coverages; their concentrations, measured from UV-vis spectra obtained during catalysis, are consistent with the effects of CH₃OH/O₂ ratios predicted from the elementary steps proposed. First-order ODH rate constants depend strongly on the addenda atoms (Mo vs W) but weakly on the central atom (P vs Si) in POM clusters, because C-H activation steps inject electrons into the lowest unoccupied molecular orbitals (LUMO) of the clusters, which are the d-orbitals at Mo⁶⁺ and W⁶⁺ centers. H-atom addition energies (HAE) at O-atoms in POM clusters represent the relevant theoretical probe of the LUMO energies and of ODH reactivity. The calculated energies of ODH transition states at each O-atom depend linearly on their HAE values with slopes near unity, as predicted for late transition states in which electron transfer and C-H cleavage are essentially complete. HAE values averaged over all accessible O-atoms in POM clusters provide the appropriate reactivity descriptor for oxides whose known structures allow accurate HAE calculations. CH₃OH dehydration proceeds via parallel pathways mediated by late carbenium-ion transition states; effects of

  3. Hydration Free Energy as a Molecular Descriptor in Drug Design: A Feasibility Study.

    Science.gov (United States)

    Zafar, Ayesha; Reynisson, Jóhannes

    2016-05-01

    In this work the idea was investigated whether calculated hydration energy (ΔGhyd ) can be used as a molecular descriptor in defining promising regions of chemical space for drug design. Calculating ΔGhyd using the Density Solvation Model (SMD) in conjunction with the density functional theory (DFT) gave an excellent correlation with experimental values. Furthermore, calculated ΔGhyd correlates reasonably well with experimental water solubility (r(2) =0.545) and also log P (r(2) =0.530). Three compound collections were used: Known drugs (n=150), drug-like compounds (n=100) and simple organic compounds (n=140). As an approximation only molecules, which do not de/protonate at physiological pH were considered. A relatively broad distribution was seen for the known drugs with an average at -15.3 kcal/mol and a standard deviation of 7.5 kcal/mol. Interestingly, much lower averages were found for the drug-like compounds (-7.5 kcal/mol) and the simple organic compounds (-3.1 kcal/mol) with tighter distributions; 4.3 and 3.2 kcal/mol, respectively. This trend was not observed for these collections when calculated log P and log S values were used. The considerable greater exothermic ΔGhyd average for the known drugs clearly indicates in order to develop a successful drug candidate value of ΔGhyd <-5 kcal/mol or less is preferable.

  4. Performance enhancement of the branch length similarity entropy descriptor for shape recognition by introducing critical points

    Science.gov (United States)

    Lee, Sang-Hee; Kang, Seung-Ho

    2016-10-01

    In previous studies, we showed that the branch length similarity (BLS) entropy profile could be used successfully for the recognition of shapes such as battle tanks, facial expressions, and butterflies. In the present study, we introduce critical points defined as a set of distinguishing points with high curvature to the BLS entropy profile in order to improve the shape recognition. In order to generate a given number of critical points from the shape, we propose a critical point detection method. Furthermore, we show the invariant properties of the BLS entropy descriptor. To evaluate the effects of critical points on the shape recognition of the BLS entropy descriptor, we performed a butterfly classification experiment against a real image data set, and we conducted performance comparisons with other point detection methods. In addition, the performance of the BLS entropy descriptor computed using the critical points was compared with those of other well-known descriptors such as the Fourier descriptor using three machine learning techniques, the Bayesian classifier, the multi-layer perceptron and the support vector machine. The results show that the BLS entropy descriptor outperforms other well-known descriptors.

  5. A comparative study on the molecular descriptors for predicting drug-likeness of small molecules

    Science.gov (United States)

    Mishra, Hrishikesh; Singh, Nitya; Lahiri, Tapobrata; Misra, Krishna

    2009-01-01

    Screening of “ drug-like” molecule from the molecular database produced through high throughput techniques and their large repositories requires robust classification. In our work, a set of heuristically chosen nine molecular descriptors including four from Lipinski's rule, were used as classification parameter for screening “drug-like” molecules. The robustness of classification was compared with four fundamental descriptors of Lipinski. Back propagation neural network based classifier was applied on a database of 60000 molecules for classification of, “ drug-like” and “non drug-like” molecules. Classification result using nine descriptors showed high classification accuracy of 96.1% in comparison to that using four Lipinski's descriptors which yielded an accuracy of 82.48%. Also a significant decrease of false positives resulted while using nine descriptors causing a sharp 18% increase of specificity of classification. From this study it appeared that Lipinski's descriptors which mainly deal with pharmacokinetic properties of molecules form the basis for identification of “drug-like” molecules that can be substantially improved by adding more descriptors representing pharmaco­dynamics properties of molecules. PMID:19707563

  6. Fourier descriptors analysis of anisotropy and preferred Orientation in geological samples; Analisis de la anisotropia y la orientacion preferente en materiales geologicos mediante el Metodo de Descriptoes de Fourier

    Energy Technology Data Exchange (ETDEWEB)

    Santiago Buey, C. de

    2011-07-01

    This study focuses on the use of Fourier descriptors to evaluate and quantify two specific fabric characteristics of geological materials: anisotropy of particles or voids morphologies and particle orientation. To this end, a theoretical section of a rock was created, made of ellipses and rectangles of different axes ratios and different orientations. The Fourier descriptors method was applied to calculate the anisotropy and orientation of each particle and, finally, a rose diagram was constructed to represent the particles orientations distribution and to observe the presence or not of any preferred orientation. (Author) 15 refs.

  7. Structure and magnetism in hexagonal tungsten bronze metal oxides AM1/3W8/3O9 (A-K, Rb, Cs; M-Cr, Fe)

    Science.gov (United States)

    Ivanov, S. A.; Sahu, J. R.; Voronkova, V. I.; Mathieu, R.; Nordblad, P.

    2015-02-01

    The structure and magnetic properties of hexagonal tungsten bronzes AM1/3W8/3O9 (A-K+, Rb+, Cs+; M- Cr3+, Fe3+) have been investigated. Pure ceramic samples were synthesized by solid-state reaction. The samples have been studied by X-ray powder diffraction in combination with magnetic measurements. The compounds crystallize in hexagonal space group P63/mcm. The substitution of magnetic ions into the WO6 octahedra yields dilute antiferromagnetic Cr3+-O2--Cr3+ (or Fe3+-O2--Fe3+) superexchange interaction causing the appearance of short-range magnetic order at low temperatures. The antiferromagnetic character of the interaction is supported by negative values of the derived Curie-Weiss temperatures, θCW. The magnitude of θCW is found to decrease with increasing ionic radius of the A cation.

  8. Kernel sparse coding method for automatic target recognition in infrared imagery using covariance descriptor

    Science.gov (United States)

    Yang, Chunwei; Yao, Junping; Sun, Dawei; Wang, Shicheng; Liu, Huaping

    2016-05-01

    Automatic target recognition in infrared imagery is a challenging problem. In this paper, a kernel sparse coding method for infrared target recognition using covariance descriptor is proposed. First, covariance descriptor combining gray intensity and gradient information of the infrared target is extracted as a feature representation. Then, due to the reason that covariance descriptor lies in non-Euclidean manifold, kernel sparse coding theory is used to solve this problem. We verify the efficacy of the proposed algorithm in terms of the confusion matrices on the real images consisting of seven categories of infrared vehicle targets.

  9. Impulsive Controllability/Observability for Interconnected Descriptor Systems with Two Subsystems

    Directory of Open Access Journals (Sweden)

    Qingling Zhang

    2015-01-01

    Full Text Available The problem of decentralized impulse controllability/observability for large-scale interconnected descriptor systems with two subsystems by derivative feedback is studied. Necessary conditions for the existence of a derivative feedback controller for the first subsystem of the large-scale interconnected descriptor systems ensuring the second subsystem to be impulse controllable and impulse observable are derived, respectively. Based on the results, a derivative feedback controller for the first subsystem of the large-scale interconnected descriptor systems is constructed easily such that the second subsystem is impulse controllable or impulse observable. Finally, examples are given to illustrate the effectiveness of the results obtained in this paper.

  10. QSAR STUDY TO PREDICT ANTI-AMOEBIC ACTIVITIES OF PYRAZOLINE AND DIOXAZOLE DERIVATIVES WITH THE HELP OF PM5-BASED DESCRIPTORS

    Directory of Open Access Journals (Sweden)

    Anil K. Srivastava et al

    2012-09-01

    Full Text Available In quest of better anti-amoebic agents, quantitative structure-activity relationship (QSAR studies were performed on a series of pyrazoline & dioxazoles derivatives with the help of PM5 calculations and geometry optimizations using CAChe software. Multiple Linear Regression (MLR analysis was performed to derive QSAR models using the descriptors, molecular weight (MW, conformation minimum energy (ɛ, HOMO energy (HOMO, shape index, basic kappa second order (k2, absolute hardness (h, electronegativity (c, electrophilicity index (ω, molar volume (MV, molar refractivity (MR, LogP (LP, parachor (Pc and solvent accessibility surface area (SASA. The QSAR models equations of anti-amoebic agents have been developed by using maximum of seven descriptors, in which conformation minimum energy, shape index, molar volume and parchor were present have good predictive powers of correlation coefficients. These models can successfully predict the anti-amoebic activity of any newly discovered pyrazoline and dioxazole derivatives which can later be tested in laboratory.

  11. QuBiLS-MIDAS: a parallel free-software for molecular descriptors computation based on multilinear algebraic maps.

    Science.gov (United States)

    García-Jacas, César R; Marrero-Ponce, Yovani; Acevedo-Martínez, Liesner; Barigye, Stephen J; Valdés-Martiní, José R; Contreras-Torres, Ernesto

    2014-07-05

    The present report introduces the QuBiLS-MIDAS software belonging to the ToMoCoMD-CARDD suite for the calculation of three-dimensional molecular descriptors (MDs) based on the two-linear (bilinear), three-linear, and four-linear (multilinear or N-linear) algebraic forms. Thus, it is unique software that computes these tensor-based indices. These descriptors, establish relations for two, three, and four atoms by using several (dis-)similarity metrics or multimetrics, matrix transformations, cutoffs, local calculations and aggregation operators. The theoretical background of these N-linear indices is also presented. The QuBiLS-MIDAS software was developed in the Java programming language and employs the Chemical Development Kit library for the manipulation of the chemical structures and the calculation of the atomic properties. This software is composed by a desktop user-friendly interface and an Abstract Programming Interface library. The former was created to simplify the configuration of the different options of the MDs, whereas the library was designed to allow its easy integration to other software for chemoinformatics applications. This program provides functionalities for data cleaning tasks and for batch processing of the molecular indices. In addition, it offers parallel calculation of the MDs through the use of all available processors in current computers. The studies of complexity of the main algorithms demonstrate that these were efficiently implemented with respect to their trivial implementation. Lastly, the performance tests reveal that this software has a suitable behavior when the amount of processors is increased. Therefore, the QuBiLS-MIDAS software constitutes a useful application for the computation of the molecular indices based on N-linear algebraic maps and it can be used freely to perform chemoinformatics studies.

  12. Unevenness Point Descriptor for Terrain Analysis in Mobile Robot Applications

    Directory of Open Access Journals (Sweden)

    Mauro Bellone

    2013-07-01

    Full Text Available In recent years, the use of imaging sensors that produce a three-dimensional representation of the environment has become an efficient solution to increase the degree of perception of autonomous mobile robots. Accurate and dense 3D point clouds can be generated from traditional stereo systems and laser scanners or from the new generation of RGB-D cameras, representing a versatile, reliable and cost-effective solution that is rapidly gaining interest within the robotics community. For autonomous mobile robots, it is critical to assess the traversability of the surrounding environment, especially when driving across natural terrain. In this paper, a novel approach to detect traversable and non-traversable regions of the environment from a depth image is presented that could enhance mobility and safety through integration with localization, control and planning methods. The proposed algorithm is based on the analysis of the normal vector of a surface obtained through Principal Component Analysis and it leads to the definition of a novel, so defined, Unevenness Point Descriptor. Experimental results, obtained with vehicles operating in indoor and outdoor environments, are presented to validate this approach.

  13. A dynamic appearance descriptor approach to facial actions temporal modeling.

    Science.gov (United States)

    Jiang, Bihan; Valstar, Michel; Martinez, Brais; Pantic, Maja

    2014-02-01

    Both the configuration and the dynamics of facial expressions are crucial for the interpretation of human facial behavior. Yet to date, the vast majority of reported efforts in the field either do not take the dynamics of facial expressions into account, or focus only on prototypic facial expressions of six basic emotions. Facial dynamics can be explicitly analyzed by detecting the constituent temporal segments in Facial Action Coding System (FACS) Action Units (AUs)-onset, apex, and offset. In this paper, we present a novel approach to explicit analysis of temporal dynamics of facial actions using the dynamic appearance descriptor Local Phase Quantization from Three Orthogonal Planes (LPQ-TOP). Temporal segments are detected by combining a discriminative classifier for detecting the temporal segments on a frame-by-frame basis with Markov Models that enforce temporal consistency over the whole episode. The system is evaluated in detail over the MMI facial expression database, the UNBC-McMaster pain database, the SAL database, the GEMEP-FERA dataset in database-dependent experiments, in cross-database experiments using the Cohn-Kanade, and the SEMAINE databases. The comparison with other state-of-the-art methods shows that the proposed LPQ-TOP method outperforms the other approaches for the problem of AU temporal segment detection, and that overall AU activation detection benefits from dynamic appearance information.

  14. Scale Invariant Gabor Descriptor-Based Noncooperative Iris Recognition

    Directory of Open Access Journals (Sweden)

    Du Yingzi

    2010-01-01

    Full Text Available Abstract A new noncooperative iris recognition method is proposed. In this method, the iris features are extracted using a Gabor descriptor. The feature extraction and comparison are scale, deformation, rotation, and contrast-invariant. It works with off-angle and low-resolution iris images. The Gabor wavelet is incorporated with scale-invariant feature transformation (SIFT for feature extraction to better extract the iris features. Both the phase and magnitude of the Gabor wavelet outputs were used in a novel way for local feature point description. Two feature region maps were designed to locally and globally register the feature points and each subregion in the map is locally adjusted to the dilation/contraction/deformation. We also developed a video-based non-cooperative iris recognition system by integrating video-based non-cooperative segmentation, segmentation evaluation, and score fusion units. The proposed method shows good performance for frontal and off-angle iris matching. Video-based recognition methods can improve non-cooperative iris recognition accuracy.

  15. Scale Invariant Gabor Descriptor-based Noncooperative Iris Recognition

    Directory of Open Access Journals (Sweden)

    Zhi Zhou

    2010-01-01

    Full Text Available A new noncooperative iris recognition method is proposed. In this method, the iris features are extracted using a Gabor descriptor. The feature extraction and comparison are scale, deformation, rotation, and contrast-invariant. It works with off-angle and low-resolution iris images. The Gabor wavelet is incorporated with scale-invariant feature transformation (SIFT for feature extraction to better extract the iris features. Both the phase and magnitude of the Gabor wavelet outputs were used in a novel way for local feature point description. Two feature region maps were designed to locally and globally register the feature points and each subregion in the map is locally adjusted to the dilation/contraction/deformation. We also developed a video-based non-cooperative iris recognition system by integrating video-based non-cooperative segmentation, segmentation evaluation, and score fusion units. The proposed method shows good performance for frontal and off-angle iris matching. Video-based recognition methods can improve non-cooperative iris recognition accuracy.

  16. Phenotypic characterization of glioblastoma identified through shape descriptors

    Science.gov (United States)

    Chaddad, Ahmad; Desrosiers, Christian; Toews, Matthew

    2016-03-01

    This paper proposes quantitatively describing the shape of glioblastoma (GBM) tissue phenotypes as a set of shape features derived from segmentations, for the purposes of discriminating between GBM phenotypes and monitoring tumor progression. GBM patients were identified from the Cancer Genome Atlas, and quantitative MR imaging data were obtained from the Cancer Imaging Archive. Three GBM tissue phenotypes are considered including necrosis, active tumor and edema/invasion. Volumetric tissue segmentations are obtained from registered T1˗weighted (T1˗WI) postcontrast and fluid-attenuated inversion recovery (FLAIR) MRI modalities. Shape features are computed from respective tissue phenotype segmentations, and a Kruskal-Wallis test was employed to select features capable of classification with a significance level of p < 0.05. Several classifier models are employed to distinguish phenotypes, where a leave-one-out cross-validation was performed. Eight features were found statistically significant for classifying GBM phenotypes with p <0.05, orientation is uninformative. Quantitative evaluations show the SVM results in the highest classification accuracy of 87.50%, sensitivity of 94.59% and specificity of 92.77%. In summary, the shape descriptors proposed in this work show high performance in predicting GBM tissue phenotypes. They are thus closely linked to morphological characteristics of GBM phenotypes and could potentially be used in a computer assisted labeling system.

  17. Evaluating Learner Autonomy: A Dynamic Model with Descriptors

    Directory of Open Access Journals (Sweden)

    Maria Giovanna Tassinari

    2012-03-01

    Full Text Available Every autonomous learning process should entail an evaluation of the learner’s competencies for autonomy. The dynamic model of learner autonomy described in this paper is a tool designed in order to support the self-assessment and evaluation of learning competencies and to help both learners and advisors to focus on relevant aspects of the learning process. The dynamic model accounts for cognitive, metacognitive, action-oriented and affective components of learner autonomy and provides descriptors of learners’ attitudes, competencies and behaviors. It is dynamic in order to allow learners to focus on their own needs and goals.The model (http://www.sprachenzentrum.fuberlin.de/v/autonomiemodell/index.html has been validated in several workshops with experts at the Université Nancy 2, France and at the Freie Universität Berlin, Germany and tested by students, advisors and teachers. It is currently used at the Centre for Independent Language Learning at the Freie Universität Berlin for language advising. Learners can freely choose the components they would like to assess themselves in. Their assessment is then discussed in an advising session, where the learner and the advisor can compare their perspectives, focus on single aspects of the leaning process and set goals for further learning. The students’ feedback gathered in my PhD investigation shows that they are able to benefit from this evaluation; their awareness, self-reflection and decision-making in the autonomous learning process improved.

  18. Actualizacion Matematica, AM-1 (Modernizing Mathematics, AM-1).

    Science.gov (United States)

    Parot, Jean Jacques

    This document, based on mathematical research conducted by the Instituto Colombiano de Pedagogia, is the first in a series of scheduled publications designed to report recent findings to teachers and to offer new methodological guidelines in teaching math. This document suggests elementary-level learning activities for helping the students develop…

  19. Computational study of AuSi{sub n} (n=1-9) nanoalloy clusters invoking DFT based descriptors

    Energy Technology Data Exchange (ETDEWEB)

    Ranjan, Prabhat; Kumar, Ajay [Department of Mechatronics, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India); Chakraborty, Tanmoy, E-mail: tanmoy.chakraborty@jaipur.manipal.edu, E-mail: tanmoychem@gmail.com [Department of Chemistry, Manipal University Jaipur Dehmi Kalan, Jaipur-303007 (India)

    2016-04-13

    Nanoalloy clusters formed between Au and Si are topics of great interest today from both scientific and technological point of view. Due to its remarkable catalytic, electronic, mechanical and magnetic properties Au-Si nanoalloy clusters have extensive applications in the field of microelectronics, catalysis, biomedicine, and jewelry industry. Density Functional Theory (DFT) is a new paradigm of quantum mechanics, which is very much popular to study the electronic properties of materials. Conceptual DFT based descriptors have been invoked to correlate the experimental properties of nanoalloy clusters. In this venture, we have systematically investigated AuSi{sub n} (n=1-9) nanoalloy clusters in the theoretical frame of the B3LYP exchange correlation. The experimental properties of AuSi{sub n} (n=1-9) nanoalloy clusters are correlated in terms of DFT based descriptors viz. HOMO-LUMO gap, Electronegativity (χ), Global Hardness (η), Global Softness (S) and Electrophilicity Index (ω). The calculated HOMO-LUMO gap exhibits interesting odd-even alteration behaviour, indicating that even numbered clusters possess higher stability as compare to their neighbour odd numbered clusters. This study also reflects a very well agreement between experimental bond length and computed data.

  20. In silico modelling of permeation enhancement potency in Caco-2 monolayers based on molecular descriptors and random forest.

    Science.gov (United States)

    Welling, Søren H; Clemmensen, Line K H; Buckley, Stephen T; Hovgaard, Lars; Brockhoff, Per B; Refsgaard, Hanne H F

    2015-08-01

    Structural traits of permeation enhancers are important determinants of their capacity to promote enhanced drug absorption. Therefore, in order to obtain a better understanding of structure-activity relationships for permeation enhancers, a Quantitative Structural Activity Relationship (QSAR) model has been developed. The random forest-QSAR model was based upon Caco-2 data for 41 surfactant-like permeation enhancers from Whitehead et al. (2008) and molecular descriptors calculated from their structure. The QSAR model was validated by two test-sets: (i) an eleven compound experimental set with Caco-2 data and (ii) nine compounds with Caco-2 data from literature. Feature contributions, a recent developed diagnostic tool, was applied to elucidate the contribution of individual molecular descriptors to the predicted potency. Feature contributions provided easy interpretable suggestions of important structural properties for potent permeation enhancers such as segregation of hydrophilic and lipophilic domains. Focusing on surfactant-like properties, it is possible to model the potency of the complex pharmaceutical excipients, permeation enhancers. For the first time, a QSAR model has been developed for permeation enhancement. The model is a valuable in silico approach for both screening of new permeation enhancers and physicochemical optimisation of surfactant enhancer systems.

  1. Video summarization using descriptors of motion activity: a motion activity based approach to key-frame extraction from video shots

    Science.gov (United States)

    Divakaran, Ajay; Radhakrishnan, Regunathan; Peker, Kadir A.

    2001-10-01

    We describe a video summarization technique that uses motion descriptors computed in the compressed domain. It can either speed up conventional color-based video summarization techniques, or rapidly generate a key-frame based summary by itself. The basic hypothesis of the work is that the intensity of motion activity of a video segment is a direct indication of its `summarizability,' which we experimentally verify using the MPEG-7 motion activity descriptor and the fidelity measure proposed in H. S. Chang, S. Sull, and S. U. Lee, `Efficient video indexing scheme for content-based retrieval,' IEEE Trans. Circuits Syst. Video Technol. 9(8), (1999). Note that the compressed domain extraction of motion activity intensity is much simpler than the color-based calculations. We are thus able to quickly identify easy to summarize segments of a video sequence since they have a low intensity of motion activity. We are able to easily summarize these segments by simply choosing their first frames. We can then apply conventional color-based summarization techniques to the remaining segments. We thus speed up color-based summarization by reducing the number of segments processed. Our results also motivate a simple and novel key-frame extraction technique that relies on a motion activity based nonuniform sampling of the frames. Our results indicate that it can either be used by itself or to speed up color-based techniques as explained earlier.

  2. Comprehensive approach for predicting toxicological effects of ionic liquids on several biological systems using unified descriptors

    Science.gov (United States)

    Cho, Chul-Woong; Stolte, Stefan; Yun, Yeoung-Sang

    2016-09-01

    The challenge and opportunity for design of environmentally-benign ionic liquids (ILs) would start from prediction of their toxicological effects on several endpoints solely based on the structural formulas. Especially, a comprehensive yet simple equation able to predict several biological responses to IL toxicity is of much advantage. Therefore, based on 50 toxicity testing systems on ILs a comprehensively approachable prediction method was developed. For the modelling, approximately 1600 toxicity values measured by several biological systems and an amended linear free energy relationship (LFER) model were used. Since the toxicological activities of an IL could be differently described according to sensitivity of toxicity testing systems, the sensitivity of each of toxicity testing systems was also estimated in the modelling. By statistical analysis with the calculated descriptors, a LFER model was built. Also the sensitivity value of each system on the basis of the comprehensively approachable model was numerically estimated. In results, it was observed that the combination of single model and sensitivity terms was able to predict each of 50 toxicological effects of ILs with R2 of 0.593~0.978, and SE of 0.098~0.699 log unit, and the total data set with R2 of 0.901 and SE of 0.426 log unit.

  3. Molecular Descriptors Family on Vertex Cutting: Relationships between Acelazolamide Structures and their Inhibitory Activity

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    Sorana D. BOLBOACĂ

    2009-12-01

    Full Text Available Aim: To investigate the relationship between the structural information of acetazolamides and their inhibitory activity on carbonic anhydrase II. Material and Method: A sample of previously reported acetazolamides was studied. A pool of descriptors was calculated based on matrix representation and vertex cut in order to be included in the multiple linear regression analysis. The best performing model in terms of goodness-of-fit was analysed in order to assess its validity and reliability. The model was compared with previously reported models using a series of information and prediction criteria besides the Steiger’s Z test. Results: A model with a 99.77% determination coefficient proved to be the best performing model. The obtained model proved to have a less than 5% average of the absolute difference between the observed and the estimated inhibitory activity. The information and prediction criteria showed that the obtained model was better than the previously reported models. This conclusion is also sustained by the results of Steiger’s Z test (7.78; p = 3.66·10-15. Conclusion: The inhibitory activity on carbonic anhydrase II of acetazolamides proved to be of geometric and topologic nature and depended on the compounds’ melting point, relative atomic mass and atomic electronegativity.

  4. Comparison Contour Extraction Based on Layered Structure and Fourier Descriptor on Image Retrieval

    Directory of Open Access Journals (Sweden)

    Cahya Rahmad

    2015-12-01

    Full Text Available In this paper, a new content-based image retrieval technique using shape feature is proposed. A shape features extracted by layered structure representation has been implemented. The approach is extract feature shape by measuring the distance between centroid (center and boundaries of the object that can capture multiple boundaries in the same angle, an object shape that has some points with the same angle.Once an input taking into account, the method will search most related image to the input. The correlation between input and output has been defined by specific role. Firstly the input image has to be converted from RGB image to Grayscale image and then follow by edge detection process. After edge detection process the boundary object will be obtained and then calculate the distance between the center of an object and the boundary of an object and put it in the feature vector and if there is another boundary on the same angle then put it in the different feature vector with a different layer. The experiment result on the plankton dataset shows that the proposed method better than other conventional Fourier descriptor method.

  5. Tissue classification by wavelet modified generic Fourier descriptor and their recognition using hybrid correlator

    Science.gov (United States)

    Yadav, Raj Bahadur; Gupta, Arun K.

    2010-02-01

    Segmentation in Magnetic resonance imaging (MRI) images is a widely studied problem, and techniques (supervised and unsupervised) are discussed in the literature. The basic approaches to image segmentation are based upon: (a) boundary representation, (b) regional characteristics and (c) a combination of boundary and region-based features. In this paper, we report classification of brain tissue based objects employing one of combination of boundary and region-based features as wavelet modified generic Fourier descriptor (WGFD) technique. This technique have been applied to a database consisting of 3 different class's tissues, each class consist of 50 shapes. The Euclidean distance has been calculated as a similarity measure parameter for tissue shape classification. The classification results have been carried out and it is inferred that WGFD performs for brain tissue classification. For brain tissue recognition, a simulation experiment employing hybrid correlator architecture has been carried out. We have used Wavelet modified maximum average correlation hight (MACH) filter for hybrid correlator. Mexican-hat wavelet has used to synthesize the wavelet MACH filter for simulation experiment.

  6. A Novel Fast and Robust Binary Affine Invariant Descriptor for Image Matching

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    Xiujie Qu

    2014-01-01

    Full Text Available As the current binary descriptors have disadvantages of high computational complexity, no affine invariance, and the high false matching rate with viewpoint changes, a new binary affine invariant descriptor, called BAND, is proposed. Different from other descriptors, BAND has an irregular pattern, which is based on local affine invariant region surrounding a feature point, and it has five orientations, which are obtained by LBP effectively. Ultimately, a 256 bits binary string is computed by simple random sampling pattern. Experimental results demonstrate that BAND has a good matching result in the conditions of rotating, image zooming, noising, lighting, and small-scale perspective transformation. It has better matching performance compared with current mainstream descriptors, while it costs less time.

  7. Visualization and processing of higher order descriptors for multi-valued data

    CERN Document Server

    Schultz, Thomas

    2015-01-01

    Modern imaging techniques and computational simulations yield complex multi-valued data that require higher-order mathematical descriptors. This book addresses topics of importance when dealing with such data, including frameworks for image processing, visualization, and statistical analysis of higher-order descriptors. It also provides examples of the successful use of higher-order descriptors in specific applications and a glimpse of the next generation of diffusion MRI. To do so, it combines contributions on new developments, current challenges in this area, and state-of-the-art surveys.   Compared to the increasing importance of higher-order descriptors in a range of applications, tools for analysis and processing are still relatively hard to come by. Even though application areas such as medical imaging, fluid dynamics, and structural mechanics are very different in nature they face many shared challenges. This book provides an interdisciplinary perspective on this topic with contributions from key rese...

  8. Chemical descriptors, convexity and structure of density matrices in molecular systems

    CERN Document Server

    Bochicchio, Roberto C

    2015-01-01

    The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and consequently higher order derivatives are undefined. The introduction of the interaction between the physical domain with an environment induces a coherent structure for the density matrix in the grand-canonical formulation suppressing the discontinuities leading to the proper definitions of the descriptors.

  9. Minimum Energy Control of Descriptor Fractional Discrete–Time Linear Systems with Two Different Fractional Orders

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    Sajewski Łukasz

    2017-03-01

    Full Text Available Reachability and minimum energy control of descriptor fractional discrete-time linear systems with different fractional orders are addressed. Using the Weierstrass–Kronecker decomposition theorem of the regular pencil, a solution to the state equation of descriptor fractional discrete-time linear systems with different fractional orders is given. The reachability condition of this class of systems is presented and used for solving the minimum energy control problem. The discussion is illustrated with numerical examples.

  10. Audio Environment Recognition using Zero Crossing Features and MPEG-7 Descriptors

    OpenAIRE

    Saleh Al-Zhrani; Mubarak AlQahtani

    2010-01-01

    Problem statement: This study investigated zero crossing features and selected MPEG-7 audio descriptors for environment sound recognition applications such as audio forensics. Approach: The study implemented several experiments focusing on the problems of environment recognition from audio particularly for forensic applications. Results: It was investigated the effect of the temporal zero crossing feature as well as selected MPEG-7 audio low level descriptors on environment sound recognition....

  11. A comparative study on the molecular descriptors for predicting drug-likeness of small molecules

    OpenAIRE

    Mishra, Hrishikesh; Singh, Nitya; Lahiri, Tapobrata; Misra, Krishna

    2009-01-01

    Screening of “ drug-like” molecule from the molecular database produced through high throughput techniques and their large repositories requires robust classification. In our work, a set of heuristically chosen nine molecular descriptors including four from Lipinski's rule, were used as classification parameter for screening “drug-like” molecules. The robustness of classification was compared with four fundamental descriptors of Lipinski. Back propagation neural network based classifier was a...

  12. Descriptor Trends in Texture Classification for Material Recognition

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    Hayder Ayad

    2015-08-01

    Full Text Available Recent rapid growth in the demand for technology and image investigation in many applications, such as image retrieval systems and Visual Object Categorization (VOC, effective management of these applications has become crucial. Computer vision and its various applications are a primary focus of research. Content-based image retrieval is considered an extremely challenging issue and has remained an open research area. Obviously, the main challenge associated with this kind of research is the gap between the low-level features and the richness of the semantic concept of the human mind. This problem is called the semantic gap. Several methods have been proposed to increase the performance of the system and reduce the semantic gap. These proposed techniques make use of either global or local features or a combination of both global and local features on one side and the visual content and keyword-based retrieval on the other side. However, the aim of this study is to provide a constructive critique of the algorithms used in extracting the low-level features, either globally or locally or as a combination of both. In addition, it identifies the factors that can affect the low-level features that lead to the semantic gap. As well as, proposed a new framework to improve the Gabor filter and the edge histogram limitations. Finally, recommendations are made for the choice of the descriptors used to describe the low-level features, both locally and globally, depending on the area of limitations or drawbacks of the previous state-of-the-art research.

  13. GENETIC DIVERSITY IN ACCESSIONS OF Stylosanthes spp. USING MORPHOAGRONOMIC DESCRIPTORS

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    RONALDO SIMÃO DE OLIVEIRA

    2016-01-01

    Full Text Available The great diversity of plants in the Brazilian Semiarid environment represents a vital natural resource for the human populations of these areas. Many of these plants have been subject to extractivism and among these, the species of the genus Stylosanthes , which have occurrence in this region, show great potential, however, studies on this topic are limited, and little is known about the existing variability among these plants. Therefore, further study is necessary, to facilitate the development of cultivars. This might reduce the scarcity of fodder supply in this region, but to commence a plant breeding programme, it is essential to identify genetic variability. Therefore, this study evaluated 25 accessions of Stylosanthes spp., to identify the most suitable candidates to be parents in a plant breeding programme for the semiarid region of the state of Bahia. Two experiments were carried out in different sites in an experimental design of randomized blocks with four replicates, with a spacing of 3.0 × 8.0 m. A large amount of genetic diversity was observed among accessions and the genotypes BGF 08 - 007, BGF 08 - 016, BGF 08 - 015 and BGF 08 - 021 were the most divergent in the overall evaluation. For the structuring of segregating populations, it is recommended to combine the genotypes BGF 08 - 016, BGF 08 - 015, BGF 08 - 007 and BGF 08 - 006, and for the interspecific crosses, a hybrid from the accession BGF - 024 with the accessions BGF 08 - 016 or BGF 08 - 015. This might generate superior individuals for mass descriptors, which are the most important for animal forage breeding.

  14. Chlorination pattern effect on thermodynamic parameters and environmental degradability for C₁₀-SCCPs: Quantum chemical calculation based on virtual combinational library.

    Science.gov (United States)

    Sun, Yuzhen; Pan, Wenxiao; Lin, Yuan; Fu, Jianjie; Zhang, Aiqian

    2016-01-01

    Short-chain chlorinated paraffins (SCCPs) are still controversial candidates for inclusion in the Stockholm Convention. The inherent mixture nature of SCCPs makes it rather difficult to explore their environmental behaviors. A virtual molecule library of 42,720 C10-SCCP congeners covering the full structure spectrum was constructed. We explored the structural effects on the thermodynamic parameters and environmental degradability of C10-SCCPs through semi-empirical quantum chemical calculations. The thermodynamic properties were acquired using the AM1 method, and frontier molecular orbital analysis was carried out to obtain the E(HOMO), E(LUMO) and E(LUMO)-E(HOMO) for degradability exploration at the same level. The influence of the chlorination degree (N(Cl)) on the relative stability and environmental degradation was elucidated. A novel structural descriptor, μ, was proposed to measure the dispersion of the chlorine atoms within a molecule. There were significant correlations between thermodynamic values and N(Cl), while the reported N(Cl)-dependent pollution profile of C10-SCCPs in environmental samples was basically consistent with the predicted order of formation stability of C10-SCCP congeners. In addition, isomers with large μ showed higher relative stability than those with small μ. This could be further verified by the relationship between μ and the reactivity of nucleophilic substitution and OH attack respectively. The C10-SCCP congeners with less Cl substitution and lower dispersion degree are susceptible to environmental degradation via nucleophilic substitution and hydroxyl radical attack, while direct photolysis of C10-SCCP congeners cannot readily occur due to the large E(LUMO)-E(HOMO) values. The chlorination effect and the conclusions were further checked with appropriate density functional theory (DFT) calculations.

  15. BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR

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    Mariusz Butkiewicz

    2012-08-01

    Full Text Available Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein. Stereochemistry is a molecular property difficult to represent in 2D-QSAR as it is an inherently three-dimensional phenomenon. A major drawback of most proposed descriptors for 3D-QSAR that encode stereochemistry is that they require a heuristic for defining all stereocenters and rank-ordering its substituents. Here we propose a novel 3D-QSAR descriptor termed Enantioselective Molecular ASymmetry (EMAS that is capable of distinguishing between enantiomers in the absence of such heuristics. The descriptor aims to measure the deviation from an overall symmetric shape of the molecule. A radial-distribution function (RDF determines a signed volume of tetrahedrons of all triplets of atoms and the molecule center. The descriptor can be enriched with atom-centric properties such as partial charge. This descriptor showed good predictability when tested with a dataset of thirty-one steroids commonly used to benchmark stereochemistry descriptors (r2 = 0.89, q2 = 0.78. Additionally, EMAS improved enrichment of 4.38 versus 3.94 without EMAS in a simulated virtual high-throughput screening (vHTS for inhibitors and substrates of cytochrome P450 (PUBCHEM AID891.

  16. A Color-Texture-Structure Descriptor for High-Resolution Satellite Image Classification

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    Huai Yu

    2016-03-01

    Full Text Available Scene classification plays an important role in understanding high-resolution satellite (HRS remotely sensed imagery. For remotely sensed scenes, both color information and texture information provide the discriminative ability in classification tasks. In recent years, substantial performance gains in HRS image classification have been reported in the literature. One branch of research combines multiple complementary features based on various aspects such as texture, color and structure. Two methods are commonly used to combine these features: early fusion and late fusion. In this paper, we propose combining the two methods under a tree of regions and present a new descriptor to encode color, texture and structure features using a hierarchical structure-Color Binary Partition Tree (CBPT, which we call the CTS descriptor. Specifically, we first build the hierarchical representation of HRS imagery using the CBPT. Then we quantize the texture and color features of dense regions. Next, we analyze and extract the co-occurrence patterns of regions based on the hierarchical structure. Finally, we encode local descriptors to obtain the final CTS descriptor and test its discriminative capability using object categorization and scene classification with HRS images. The proposed descriptor contains the spectral, textural and structural information of the HRS imagery and is also robust to changes in illuminant color, scale, orientation and contrast. The experimental results demonstrate that the proposed CTS descriptor achieves competitive classification results compared with state-of-the-art algorithms.

  17. Performance Enhancement of Patch-based Descriptors for Image Copy Detection

    Directory of Open Access Journals (Sweden)

    Junaid Baber

    2016-03-01

    Full Text Available Images have become main sources for the informa-tion, learning, and entertainment, but due to the advancement and progress in multimedia technologies, millions of images are shared on Internet daily which can be easily duplicated and redistributed. Distribution of these duplicated and transformed images cause a lot of problems and challenges such as piracy, redundancy, and content-based image indexing and retrieval. To address these problems, copy detection system based on local features are widely used. Initially, keypoints are detected and represented by some robust descriptors. The descriptors are computed over the affine patches around the keypoints, these patches should be repeatable under photometric and geometric transformations. However, there exist two main challenges with patch based descriptors, (1 the affine patch over the keypoint can produce similar descriptors under entirely different scene or the context which causes “ambiguity”, and (2 the descriptors are not enough “distinctive” under image noise. Due to these limitations, the copy detection systems suffer in performance. We present a framework that makes descriptor more distinguishable and robust by influencing them with the texture and gradients in vicinity. The experimental evaluation on keypoints matching and image copy detection under severe transformations shows the effectiveness of the proposed framework.

  18. Convolution Comparison Pattern: An Efficient Local Image Descriptor for Fingerprint Liveness Detection.

    Directory of Open Access Journals (Sweden)

    Carsten Gottschlich

    Full Text Available We present a new type of local image descriptor which yields binary patterns from small image patches. For the application to fingerprint liveness detection, we achieve rotation invariant image patches by taking the fingerprint segmentation and orientation field into account. We compute the discrete cosine transform (DCT for these rotation invariant patches and attain binary patterns by comparing pairs of two DCT coefficients. These patterns are summarized into one or more histograms per image. Each histogram comprises the relative frequencies of pattern occurrences. Multiple histograms are concatenated and the resulting feature vector is used for image classification. We name this novel type of descriptor convolution comparison pattern (CCP. Experimental results show the usefulness of the proposed CCP descriptor for fingerprint liveness detection. CCP outperforms other local image descriptors such as LBP, LPQ and WLD on the LivDet 2013 benchmark. The CCP descriptor is a general type of local image descriptor which we expect to prove useful in areas beyond fingerprint liveness detection such as biological and medical image processing, texture recognition, face recognition and iris recognition, liveness detection for face and iris images, and machine vision for surface inspection and material classification.

  19. TDSIFT: a new descriptor for 2D and 3D ear recognition

    Science.gov (United States)

    Chen, Long; Mu, Zhichun; Nan, Bingfei; Zhang, Yi; Yang, Ruyin

    2017-02-01

    Descriptor is the key of any image-based recognition algorithm. For ear recognition, conventional descriptors are either based on 2D data or 3D data. 2D images provide rich texture information and human ear is a 3D surface that could offer shape information. It also inspires us that 2D data is more robust against occlusion while 3D data shows more robustness against illumination variation and pose variation. In this paper, we introduce a novel Texture and Depth Scale Invariant Feature Transform (TDSIFT) descriptor to encode 2D and 3D local features for ear recognition. Compared to the original Scale Invariant Feature Transform (SIFT) descriptor, the proposed TDSIFT shows its superiority by fusing 2D local information and 3D local information. Firstly, keypoints are detected and described on texture images. Then, 3D information of the keypoints located on the corresponding depth images is added to form the TDSIFT descriptor. Finally, a local feature based classification algorithm is adopted to identify ear samples by TDSIFT. Experimental results on a benchmark dataset demonstrate the feasibility and effectiveness of our proposed descriptor. The rank-1 recognition rate achieved on a gallery of 415 persons is 95.9% and the time involved in the computation is satisfactory compared to state-of-the-art methods.

  20. Histogram of oriented phase (HOP): a new descriptor based on phase congruency

    Science.gov (United States)

    Ragb, Hussin K.; Asari, Vijayan K.

    2016-05-01

    In this paper we present a low level image descriptor called Histogram of Oriented Phase based on phase congruency concept and the Principal Component Analysis (PCA). Since the phase of the signal conveys more information regarding signal structure than the magnitude, the proposed descriptor can precisely identify and localize image features over the gradient based techniques, especially in the regions affected by illumination changes. The proposed features can be formed by extracting the phase congruency information for each pixel in the image with respect to its neighborhood. Histograms of the phase congruency values of the local regions in the image are computed with respect to its orientation. These histograms are concatenated to construct the Histogram of Oriented Phase (HOP) features. The dimensionality of HOP features is reduced using PCA algorithm to form HOP-PCA descriptor. The dimensionless quantity of the phase congruency leads the HOP-PCA descriptor to be more robust to the image scale variations as well as contrast and illumination changes. Several experiments were performed using INRIA and DaimlerChrysler datasets to evaluate the performance of the HOP-PCA descriptor. The experimental results show that the proposed descriptor has better detection performance and less error rates than a set of the state of the art feature extraction methodologies.

  1. Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals.

    Science.gov (United States)

    Glossman-Mitnik, Daniel

    2014-07-01

    The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Isonaringin flavonoid that can be an interesting material for dye-sensitized solar cells (DSSC). The chemical reactivity descriptors have been calculated through chemical reactivity theory within DFT (CR-DFT). The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices and the dual descriptor f ((2))(r). A comparison between the descriptors calculated through vertical energy values and those arising from the Janak's theorem approximation have been performed in order to check for the validity of the last procedure.

  2. Six global and local QSPR models of aqueous solubility at pH = 7.4 based on structural similarity and physicochemical descriptors.

    Science.gov (United States)

    Raevsky, O A; Grigorev, V Y; Polianczyk, D E; Raevskaja, O E; Dearden, J C

    2017-08-01

    Aqueous solubility at pH = 7.4 is a very important property for medicinal chemists because this is the pH value of physiological media. The present work describes the application of three different methods (support vector machine (SVM), random forest (RF) and multiple linear regression (MLR)) and three local quantitative structure-property relationship (QSPR) models (regression corrected by nearest neighbours (RCNN), arithmetic mean property (AMP) and local regression property (LoReP)) to construct stable QSPRs with clear mechanistic interpretation. Our data set contained experimental values of aqueous solubility at pH = 7.4 of 387 chemicals (349 in the training set and 38 in the test set including 16 own measurements). The initial descriptor pool contained 210 physicochemical descriptors, calculated from the HYBOT, DRAGON, SYBYL and VolSurf+ programs. Six QSPRs with good statistics based on fundamentals of aqueous solubility and optimization of descriptor space were obtained. Those models have an RMSE close to experimental error (0.70), and are amenable to physical interpretation. The QSPR models developed in this study may be useful for medicinal chemists. Global MLR, RF and SVM models may be valuable for consideration of common factors that influence solubility. The RCNN, AMP and LoReP local models may be helpful for the optimization of aqueous solubility in small sets of related chemicals.

  3. Effective structural descriptors for natural and engineered radioactive waste confinement barriers

    Science.gov (United States)

    Lemmens, Laurent; Rogiers, Bart; De Craen, Mieke; Laloy, Eric; Jacques, Diederik; Huysmans, Marijke; Swennen, Rudy; Urai, Janos L.; Desbois, Guillaume

    2017-04-01

    The microstructure of a radioactive waste confinement barrier strongly influences its flow and transport properties. Numerical flow and transport simulations for these porous media at the pore scale therefore require input data that describe the microstructure as accurately as possible. To date, no imaging method can resolve all heterogeneities within important radioactive waste confinement barrier materials as hardened cement paste and natural clays at the micro scale (nm-cm). Therefore, it is necessary to merge information from different 2D and 3D imaging methods using porous media reconstruction techniques. To qualitatively compare the results of different reconstruction techniques, visual inspection might suffice. To quantitatively compare training-image based algorithms, Tan et al. (2014) proposed an algorithm using an analysis of distance. However, the ranking of the algorithm depends on the choice of the structural descriptor, in their case multiple-point or cluster-based histograms. We present here preliminary work in which we will review different structural descriptors and test their effectiveness, for capturing the main structural characteristics of radioactive waste confinement barrier materials, to determine the descriptors to use in the analysis of distance. The investigated descriptors are particle size distributions, surface area distributions, two point probability functions, multiple point histograms, linear functions and two point cluster functions. The descriptor testing consists of stochastically generating realizations from a reference image using the simulated annealing optimization procedure introduced by Karsanina et al. (2015). This procedure basically minimizes the differences between pre-specified descriptor values associated with the training image and the image being produced. The most efficient descriptor set can therefore be identified by comparing the image generation quality among the tested descriptor combinations. The assessment

  4. Controlling the Adsorption of Aromatic Compounds on Pt(111) with Oxygenate Substituents: From DFT to Simple Molecular Descriptors.

    Science.gov (United States)

    Réocreux, Romain; Huynh, Minh; Michel, Carine; Sautet, Philippe

    2016-06-01

    Aromatic chemistry on metallic surfaces is involved in many processes within the contexts of biomass valorization, pollutant degradation, or corrosion protection. Albeit theoretically and experimentally challenging, knowing the structure and the stability of aromatic compounds on such surfaces is essential to understand their properties. To gain insights on this topic, we performed periodic ab initio calculations on Pt(111) to determine a set of simple molecular descriptors that predict both the stability and the structure of aromatic adsorbates substituted with alkyl and alkoxy (or hydroxy) groups. While the van der Waals (vdW) interaction is controlled by the molecular weight and the deformation energy by both the nature and the relative position of the substituents to the surface, the chemical bonding can be correlated to the Hard and Soft Acids and Bases (HSAB) interaction energy. This work gives general insights on the interaction of aromatic compounds with the Pt(111) surface.

  5. A Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene

    Directory of Open Access Journals (Sweden)

    Mahmoud S. Said

    2012-06-01

    Full Text Available Quantum chemical calculations were carried out to explain how the electronic state and reactivity indices of some methylated benzo [a] anthracenes vary with position and number of methyl substituent in molecules. The global reactivity descriptors such as ionization energy, electron affinity, molecular hardness, chemical potential and molecular philicity were estimated at ab-initio level of theory employing HF /3-21G basis set. After that these factors were correlated with the carcinogenic activity of these compounds. The result showed that two of these factors (The ionization potential (IP and the total charge at K & L regions can be correlated with carcinogenic activity of these compounds. On the other hand we found that methyl substitution leads to a great variation on the Mulliken charge of the carbon atoms at and near to the methyl substituents.

  6. Optimal descriptor as a translator of eclectic data into endpoint prediction: mutagenicity of fullerene as a mathematical function of conditions.

    Science.gov (United States)

    Toropov, Andrey A; Toropova, Alla P

    2014-06-01

    The experimental data on the bacterial reverse mutation test on C60 nanoparticles (TA100) is examined as an endpoint. By means of the optimal descriptors calculated with the Monte Carlo method a mathematical model of the endpoint has been built up. The model is the mathematical function of (i) dose (g/plate); (ii) metabolic activation (i.e. with S9 mix or without S9 mix); and (iii) illumination (i.e. dark or irradiation). The statistical quality of the model is the following: n=10, r(2)=0.7549, q(2)=0.5709, s=7.67, F=25 (Training set); n=5, r(2)=0.8987, s=18.4 (Calibration set); and n=5, r(2)=0.6968, s=10.9 (Validation set). Copyright © 2013 Elsevier Ltd. All rights reserved.

  7. Quantum chemical topology (QCT) descriptors as substitutes for appropriate Hammett constants.

    Science.gov (United States)

    Smith, P J; Popelier, P L A

    2005-09-21

    A technique called quantum topological molecular similarity (QTMS) was recently proposed [J. Chem. Inf. Comput. Sci., 2001, 41, 764] in order to construct a variety of medicinal, ecological and physical organic QSAR/QSPRs, based on modern ab initio wave functions of geometry optimised molecules, in combination with quantum chemical topology (QCT). The current abundance of computing power can be utilised to inject realistic descriptors into QSAR/QSPRs. In previous work [J. Chem. Soc., Perkin Trans. 2, 2002, 1231] it was proven that a set of Hammett constants (sigma(p), sigma(m), sigma(I) and sigma(p)0) for a sizeable set of mono- and polysubstituted carboxylic acids can be replaced by QCT bond descriptors. Using QTMS and proper statistical validation we examined seven data sets in total. The first three sets (para-substituted phenols (sigma-), substituted toluenes (sigma+) and bromophenethylamines (sigma+)) corroborate that a wider class of Hammett constants can also be replaced by QCT descriptors. A fourth set (benzyl radicals) focuses on non-Hammett behaviour being superimposed on Hammett behaviour. QCT descriptors selectively correlate with Hammett behaviour. The QTMS analysis of the last three sets (toxicity of benzyl alcohols, chromatographic capacity factors of chalcones and herbicidal activity of 5-chloro-2,3-dicyanopyrazines) screens for false positives. This test is successfully passed in that QCT descriptors fail when lipophilicity/hydrophobicity is in charge. Hence, overall, the discriminatory capacity of QCT descriptors is established, in detecting Hammett behaviour and specifically replacing the Hammett constants by more modern and non-empirical descriptors.

  8. Relationship between Dyspnea Descriptors and Underlying Causes of the Symptom; a Cross-sectional Study.

    Science.gov (United States)

    Sajadi, Seyyed Mohammad Ali; Majidi, Alireza; Abdollahimajd, Fahimeh; Jalali, Fatemeh

    2017-01-01

    History taking and physical examination help clinicians identify the patient's problem and effectively treat it. This study aimed to evaluate the descriptors of dyspnea in patients presenting to emergency department (ED) with asthma, congestive heart failure (CHF), and chronic obstructive pulmonary disease (COPD). This cross-sectional study was conducted on all patients presenting to ED with chief complaint of dyspnea, during 2 years. The patients were asked to describe their dyspnea by choosing three items from the valid and reliable questionnaire or articulating their sensation. The relationship between dyspnea descriptors and underlying cause of symptom was evaluated using SPSS version 16. 312 patients with the mean age of 60.96±17.01 years were evaluated (53.2% male). Most of the patients were > 65 years old (48.7%) and had basic level of education (76.9%). "My breath doesn't go out all the way" with 83.1%, "My chest feels tight " with 45.8%, and "I feel that my airway is obstructed" with 40.7%, were the most frequent dyspnea descriptors in asthma patients. "My breathing requires work" with 46.3%, "I feel that I am suffocating" with 31.5%, and "My breath doesn't go out all the way" with 29.6%, were the most frequent dyspnea descriptors in COPD patients. "My breathing is heavy" with 74.4%, "A hunger for more air" with 24.4%, and "I cannot get enough air" with 23.2%, were the most frequent dyspnea descriptors in CHF patients. Except for "My breath does not go in all the way", there was significant correlation between studied dyspnea descriptors and underlying disease (p = 0.001 for all analyses). It seems that dyspnea descriptors along with other findings from history and physical examination could be helpful in differentiating the causes of the symptom in patients presenting to ED suffering from dyspnea.

  9. Evaluation of structure-reactivity descriptors and biological activity spectra of 4-(6-methoxy-2-naphthyl)-2-butanone using spectroscopic techniques

    Science.gov (United States)

    Agrawal, Megha; Deval, Vipin; Gupta, Archana; Sangala, Bagvanth Reddy; Prabhu, S. S.

    2016-10-01

    The structure and several spectroscopic features along with reactivity parameters of the compound 4-(6-methoxy-2-naphthyl)-2-butanone (Nabumetone) have been studied using experimental techniques and tools derived from quantum chemical calculations. Structure optimization is followed by force field calculations based on density functional theory (DFT) at the B3LYP/6-311++G(d,p) level of theory. The vibrational spectra have been interpreted with the aid of normal coordinate analysis. UV-visible spectrum and the effect of solvent have been discussed. The electronic properties such as HOMO and LUMO energies have been determined by TD-DFT approach. In order to understand various aspects of pharmacological sciences several new chemical reactivity descriptors - chemical potential, global hardness and electrophilicity have been evaluated. Local reactivity descriptors - Fukui functions and local softnesses have also been calculated to find out the reactive sites within molecule. Aqueous solubility and lipophilicity have been calculated which are crucial for estimating transport properties of organic molecules in drug development. Estimation of biological effects, toxic/side effects has been made on the basis of prediction of activity spectra for substances (PASS) prediction results and their analysis by Pharma Expert software. Using the THz-TDS technique, the frequency-dependent absorptions of NBM have been measured in the frequency range up to 3 THz.

  10. An Effective 3D Shape Descriptor for Object Recognition with RGB-D Sensors

    Directory of Open Access Journals (Sweden)

    Zhong Liu

    2017-02-01

    Full Text Available RGB-D sensors have been widely used in various areas of computer vision and graphics. A good descriptor will effectively improve the performance of operation. This article further analyzes the recognition performance of shape features extracted from multi-modality source data using RGB-D sensors. A hybrid shape descriptor is proposed as a representation of objects for recognition. We first extracted five 2D shape features from contour-based images and five 3D shape features over point cloud data to capture the global and local shape characteristics of an object. The recognition performance was tested for category recognition and instance recognition. Experimental results show that the proposed shape descriptor outperforms several common global-to-global shape descriptors and is comparable to some partial-to-global shape descriptors that achieved the best accuracies in category and instance recognition. Contribution of partial features and computational complexity were also analyzed. The results indicate that the proposed shape features are strong cues for object recognition and can be combined with other features to boost accuracy.

  11. Prediction of olive oil sensory descriptors using instrumental data fusion and partial least squares (PLS) regression.

    Science.gov (United States)

    Borràs, Eva; Ferré, Joan; Boqué, Ricard; Mestres, Montserrat; Aceña, Laura; Calvo, Angels; Busto, Olga

    2016-08-01

    Headspace-Mass Spectrometry (HS-MS), Fourier Transform Mid-Infrared spectroscopy (FT-MIR) and UV-Visible spectrophotometry (UV-vis) instrumental responses have been combined to predict virgin olive oil sensory descriptors. 343 olive oil samples analyzed during four consecutive harvests (2010-2014) were used to build multivariate calibration models using partial least squares (PLS) regression. The reference values of the sensory attributes were provided by expert assessors from an official taste panel. The instrumental data were modeled individually and also using data fusion approaches. The use of fused data with both low- and mid-level of abstraction improved PLS predictions for all the olive oil descriptors. The best PLS models were obtained for two positive attributes (fruity and bitter) and two defective descriptors (fusty and musty), all of them using data fusion of MS and MIR spectral fingerprints. Although good predictions were not obtained for some sensory descriptors, the results are encouraging, specially considering that the legal categorization of virgin olive oils only requires the determination of fruity and defective descriptors.

  12. Relationships between age and microarchitectural descriptors of iliac trabecular bone determined by microCT.

    Science.gov (United States)

    Deguette, C; Ramond-Roquin, A; Rougé-Maillart, C

    2017-06-01

    Estimation of age at death is a major issue in anthropology. The main anthropological histological methods propose studying the architecture of cortical bone. In bone histomorphometry, researches on metabolic bone diseases have provided normative tables for trabecular bone volume (BV/TV) according to age and gender of individuals on trans-iliac bone biopsies. We have used microCT, a non-destructive tool for measuring bone volume and trabecular descriptors to compare the French tables to a series of forensic anthropological population and if the two iliac bones could be used interchangeably. Coxal bone of a personal forensic collection whose age and gender were known (DNA identification) were used. Bone samples, centered on the same area than bone biopsy. MicroCT (pixel size: 36μm) was used to measure BV/TV and morphometric trabecular parameters of microarchitecture. An adjusted Z-score was calculated for BV/TV to compare with normative tables and a right/left comparison of trabecular parameters was provided. Twenty-seven iliac bones, which 20 forming 10 complete pelvises, aged between 24 and 73y.o. (average of 47.7 y.o.) were used. All adjusted Z-score were within normal values. There was a strong positive correlation between right and left sides for Tb.Th, Tb.N and Tb.Sp, but an insignificant correlation was obtained for BV/TV. Normative tables between age and BV/TV are valid and therefore usable in anthropology. They may represent an alternative to determine the age at death. Nevertheless, it requires a precise technique that could be a drawback in current practice. Copyright © 2017 Elsevier Masson SAS. All rights reserved.

  13. Estimação em categorias dos descritores da dor pós-operatória Estimación en categorías de descriptores del dolor postquirúrgico Category estimation of the postoperative pain descriptors

    Directory of Open Access Journals (Sweden)

    Lilian Varanda Pereira

    1998-10-01

    Full Text Available Neste estudo investigamos a linguagem utilizada por enfermeiros na caracterização da dor pós-operatória. Foi elaborado um instrumento contendo, inicialmente, 308 descritores de dor. Este foi analisado quanto à validade aparente e de conteúdo. Após essa análise, com 119 descritores, aplicamos o instrumento para 116 enfermeiros. Foi utilizado o método de estimação em categorias, com escores variando de 1 a 7. Foram calculados a média aritmética e o desvio-padrão dos escores obtidos. Os descritores de maior atribuição, em ordem decrescente, foram: intensa, forte, aguda insuportável e contínua e os de menor atribuição foram: circulante, assaltante, circular, vagarosa e formidável.En este estudio investigamos el lenguaje utilizado por enfermeros en la caracterización del dolor postquirúrgico. Para esto, fue elaborado un instrumento conteniendo, inicialmente, 308 descriptores de dolor, los cuales fueron analizados en su validad aparente y de contenido. Después de ese análisis, con 119 descriptores, el instrumento fue aplicado a 116 enfermeros. Se utilizó el método de estimación en categorías con escores variando de 1 a 7. Fueron calculados la media aritméctica y la desviación estándar de los escores obtenidos. Los descriptores de mayor atribución, en orden decreciente, fueron: intensa, fuerte, aguda, insoportable y contínua; los de menor atribuición fueron: circulante, punzante, lento y formidable.In this study we investigate the language used by nurses in the characterization of postoperative pain. In order to do this, an instrument was elaborated containing initially 308 pain descriptors, which were studied as to their apparent and content validity. After this study, using 119 descriptors, the instrument was applied to 116 nurses. The category estimation method was used, with scores varying from 1 to 7. The mean score and standard deviation were calculated for the scores obtained. The descriptors of highest

  14. SU-E-T-581: On the Value of LET as a Radiation Quality Descriptor for RBE

    Energy Technology Data Exchange (ETDEWEB)

    Pater, P; Backstrom, G; Enger, S; Seuntjens, J; Naqa, I El [McGill University, Montreal, Quebec (Canada); Villegas, F; Ahnesjo, A [Uppsala University, Uppsala (Sweden)

    2015-06-15

    Purpose: To investigate the relationship between linear energy transfer (LET) and relative biological effectiveness (RBE) for protons and light ions, and the corresponding role of LET as a descriptor of radiation quality of hadron therapy. Methods: Monte Carlo (MC) proton and light ion (He, Li, C) tracks with LET < 30 eV nm{sup -1} were generated in an event-by-event mode. They were overlaid on a cell nucleus model containing 6×10{sup 9} nucleotide base pairs using an isotropic irradiation procedure that provides electronic equilibrium. Strand breaks (sbs) were scored in the DNA sugar-phosphate groups and further sub-classified into single or double sbs (ssbs or dsbs). Distributions of ssbs and dsbs for 2 Gy fractions were calculated to estimate RBE for the induction of initial dsbs with reference to {sup 60}Co. Additionally, sbs were classified based on their complexity (i.e. the number of sbs in each cluster). Results: An increase in LET for light ions of the same atomic number or a decrease in atomic number for ions of the same LET resulted in a lower kinetic energy of emitted secondary electrons. The clustering of DNA damage was more pronounced as reflected by the increase in proton RBE from ∼ 1.75 to 4 for LET values of 7 to 28 eV nm{sup -1}. A significant RBE decrease between protons, He, Li and C ions of the same LET was also noticed as function of the atomic number. Significant differences in ssbs and dsbs complexities were also seen for particles with the same LET, potentially supporting a clustering-based radiation quality descriptor. Conclusion: The LET-RBE relationships were simulated for proton and light ions and exhibited expected trends, including different RBEs for particles with the same LET but different atomic numbers. A complexity based radiation quality descriptor may allow better differentiation of RBE between radiation fields of similar LET. We would like to acknowledge support from the Fonds de recherche du Quebec Sante (FRQS), from the

  15. Study of the structure-activity relationship for theoretical molecular descriptors using density functional theory and chemometric methods in cannabinoid metabolites

    Science.gov (United States)

    Silva, Tânia B. E.; Pereira, Mariano A.; Malta, Valéria S.; Bento, Edson S.; San-Miguel, Miguel A.; Ziolli, Roberta L.; Martins, João B. L.; Sih, Andre; Taft, Carlton A.

    A set of 30 cannabinoid metabolites has been investigated from a combination of electronic and chemometric methods. Density functional calculations have been carried out to obtain optimized geometries, energies, and selected molecular properties. These molecular descriptors take into account steric effects, electronic properties, and chemical reactivity. The use of statistical methods including principal component analysis (PCA), hierarchical cluster analysis (HCA) and nonhierarchical cluster analysis (K-means), nearest neighbor (KNN) and artificial neural networks (ANN) has enabled to classify the compounds into psychoactive, moderately psychoactive and psychoinactive groups in good agreement with experimental evidences.

  16. Image characterization by fractal descriptors in variational mode decomposition domain: Application to brain magnetic resonance

    Science.gov (United States)

    Lahmiri, Salim

    2016-08-01

    The main purpose of this work is to explore the usefulness of fractal descriptors estimated in multi-resolution domains to characterize biomedical digital image texture. In this regard, three multi-resolution techniques are considered: the well-known discrete wavelet transform (DWT) and the empirical mode decomposition (EMD), and; the newly introduced; variational mode decomposition mode (VMD). The original image is decomposed by the DWT, EMD, and VMD into different scales. Then, Fourier spectrum based fractal descriptors is estimated at specific scales and directions to characterize the image. The support vector machine (SVM) was used to perform supervised classification. The empirical study was applied to the problem of distinguishing between normal and abnormal brain magnetic resonance images (MRI) affected with Alzheimer disease (AD). Our results demonstrate that fractal descriptors estimated in VMD domain outperform those estimated in DWT and EMD domains; and also those directly estimated from the original image.

  17. Audio Environment Recognition using Zero Crossing Features and MPEG-7 Descriptors

    Directory of Open Access Journals (Sweden)

    Saleh Al-Zhrani

    2010-01-01

    Full Text Available Problem statement: This study investigated zero crossing features and selected MPEG-7 audio descriptors for environment sound recognition applications such as audio forensics. Approach: The study implemented several experiments focusing on the problems of environment recognition from audio particularly for forensic applications. Results: It was investigated the effect of the temporal zero crossing feature as well as selected MPEG-7 audio low level descriptors on environment sound recognition. The performance was evaluated against a varying number of training sounds and samples per training file. Conclusion/Recommendations: Experimental results showed that higher recognition accuracy is achieved by increasing the number of training files and by decreasing the number of samples per training file. This study presented an audio environment recognition using zero crossing features and MPEG-7 Descriptors.

  18. A descriptor of amino acids: SVRG and its application to peptide quantitative structure-activity relationship.

    Science.gov (United States)

    Tong, J; Che, T; Li, Y; Wang, P; Xu, X; Chen, Y

    2011-01-01

    In this work, a descriptor, SVRG (principal component scores vector of radial distribution function descriptors and geometrical descriptors), was derived from principal component analysis (PCA) of a matrix of two structural variables of coded amino acids, including radial distribution function index (RDF) and geometrical index. SVRG scales were then applied in three panels of peptide quantitative structure-activity relationships (QSARs) which were modelled by partial least squares regression (PLS). The obtained models with the correlation coefficient (R²(cum)), cross-validation correlation coefficient (Q²(LOO)) were 0.910 and 0.863 for 48 bitter-tasting dipeptides; 0.968 and 0.931 for 21 oxytocin analogues; and 0.992 and 0.954 for 20 thromboplastin inhibitors. Satisfactory results showed that SVRG contained much chemical information relating to bioactivities. The approach may be a useful structural expression methodology for studies on peptide QSAR.

  19. Response to: "Limitations of the Method of Lagrangian Descriptors" [arXiv:1510.04838

    CERN Document Server

    Balibrea-Iniesta, F; García-Garrido, V J; Lopesino, C; Mancho, A M; Mendoza, C; Wiggins, S

    2016-01-01

    This Response is concerned with the recent Comment of Ruiz-Herrera, "Limitations of the Method of Lagrangian Descriptors" [arXiv:1510.04838], criticising the method of Lagrangian Descriptors. In spite of the significant body of literature asserting the contrary, Ruiz-Herrera claims that the method fails to reveal the presence of stable and unstable manifolds of hyperbolic trajectories in incompressible systems and in almost all linear systems. He supports this claim by considering the method of Lagrangian descriptors applied to three specific examples. However in this response we show that Ruiz-Herrera does not understand the proper application and interpretation of the method and, when correctly applied, the method beautifully and unambiguously detects the stable and unstable manifolds of the hyperbolic trajectories in his examples.

  20. Genetic divergence among Brazilian turmeric germplasm using morpho-agronomical descriptors

    Directory of Open Access Journals (Sweden)

    Mário Sérgio Sigrist

    2011-01-01

    Full Text Available Turmeric (Curcuma longa L. is a vegetatively-propagated crop which is used as a natural dye in the food industryand also presents many biological active compounds. Turmeric conventional breeding is difficult and often limited to germplasmselection. The aim of this study was to evaluate the genetic divergence among turmeric accessions available in Brazil using sevenmorpho-agronomical descriptors. Overall genetic divergence was low, although some divergent genotypes were identified. Fourmain groups of genotypes were identified and could be further used in breeding programs. Canonical variable analysis suggestedthat some descriptors were more important to discriminate accessions and also that one of the descriptors could be discarded. Theresults provided useful insights for better management of the germplasm collection, optimizing conservational and breeding efforts.

  1. RESEARCH ON FEATURE POINTS EXTRACTION METHOD FOR BINARY MULTISCALE AND ROTATION INVARIANT LOCAL FEATURE DESCRIPTOR

    Directory of Open Access Journals (Sweden)

    Hongwei Ying

    2014-08-01

    Full Text Available An extreme point of scale space extraction method for binary multiscale and rotation invariant local feature descriptor is studied in this paper in order to obtain a robust and fast method for local image feature descriptor. Classic local feature description algorithms often select neighborhood information of feature points which are extremes of image scale space, obtained by constructing the image pyramid using certain signal transform method. But build the image pyramid always consumes a large amount of computing and storage resources, is not conducive to the actual applications development. This paper presents a dual multiscale FAST algorithm, it does not need to build the image pyramid, but can extract feature points of scale extreme quickly. Feature points extracted by proposed method have the characteristic of multiscale and rotation Invariant and are fit to construct the local feature descriptor.

  2. Specific stability region analysis for uncertain fuzzy descriptor systems with multiple derivative matrices

    Science.gov (United States)

    Huang, Chih-Peng

    2016-06-01

    This paper addresses the specific stability region for uncertain fuzzy descriptor systems with distinct derivative matrices in the rules. First, an equivalent poles' location criterion for the nominal descriptor system is originally derived and expressed as one compact form of strict and complex linear matrix inequality (LMI). Then, the result can be extended to cope with the specific stability region for the uncertain fuzzy descriptor systems with integrating multiple derivative matrices. Moreover, since the presented criteria involve complex LMIs, we appropriately conduct a projection scheme, where current LMI tools cannot evaluate them. By deriving useful projection operators onto the formed convex sets, an analysing algorithm is consequently presented for numerical evaluation. Finally, three numerical examples, two nonlinear systems and a physical circuit system, are given to demonstrate the validity and the practicability of the proposed approach.

  3. Graph of atomic orbitals and the molecular structure-descriptors based on it

    Directory of Open Access Journals (Sweden)

    ANDREY A. TOROPOV

    2005-04-01

    Full Text Available The graph of atomic orbitals (GAO is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs. The quality of these structure-descriptors was tested for correlation with the normal boiling points of alkanes and cycloalkanes. In all the studied cases, the results based on GAO are similar to, and usually slightly better than, those obtained by means of ordinary molecular graps.

  4. Application of descriptor approaches in design of PD observer-based actuator fault estimation

    Directory of Open Access Journals (Sweden)

    Filasová Anna

    2015-03-01

    Full Text Available Stability analysis and design for continuous-time proportional plus derivative state observers is presented in the paper with the goal to establish the system state and actuator fault estimation. Design problem accounts a descriptor principle formulation for non-descriptor systems, guaranteing asymptotic convergence both the state observer error as fault estimate error. Presented in the sense of the second Lyapunov method, an associated structure of linear matrix inequalities is outlined to possess parameter existence of the proposed estimator structure. The obtained design conditions are verified by simulation using a numerical illustrative example.

  5. An explicit approach to conceptual density functional theory descriptors of arbitrary order

    Science.gov (United States)

    Heidar-Zadeh, Farnaz; Richer, Michael; Fias, Stijn; Miranda-Quintana, Ramón Alain; Chan, Matthew; Franco-Pérez, Marco; González-Espinoza, Cristina E.; Kim, Taewon David; Lanssens, Caitlin; Patel, Anand H. G.; Yang, Xiaotian Derrick; Vöhringer-Martinez, Esteban; Cárdenas, Carlos; Verstraelen, Toon; Ayers, Paul W.

    2016-09-01

    We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any smooth and differentiable model of the energy versus the number of electrons. The resulting expressions for global reactivity descriptors (hyperhardnesses and hypersoftnesses), local reactivity descriptors (hyperFukui functions and local hypersoftnesses), and nonlocal response functions are easy to evaluate computationally. Specifically, the explicit formulas for global/local/nonlocal hypersoftnesses of arbitrary order are derived using Bell polynomials. Explicit expressions for global and local hypersoftness indicators up to fifth order are presented.

  6. Complex Correlation Measure: a novel descriptor for Poincaré plot

    Directory of Open Access Journals (Sweden)

    Gubbi Jayavardhana

    2009-08-01

    Full Text Available Abstract Background Poincaré plot is one of the important techniques used for visually representing the heart rate variability. It is valuable due to its ability to display nonlinear aspects of the data sequence. However, the problem lies in capturing temporal information of the plot quantitatively. The standard descriptors used in quantifying the Poincaré plot (SD1, SD2 measure the gross variability of the time series data. Determination of advanced methods for capturing temporal properties pose a significant challenge. In this paper, we propose a novel descriptor "Complex Correlation Measure (CCM" to quantify the temporal aspect of the Poincaré plot. In contrast to SD1 and SD2, the CCM incorporates point-to-point variation of the signal. Methods First, we have derived expressions for CCM. Then the sensitivity of descriptors has been shown by measuring all descriptors before and after surrogation of the signal. For each case study, lag-1 Poincaré plots were constructed for three groups of subjects (Arrhythmia, Congestive Heart Failure (CHF and those with Normal Sinus Rhythm (NSR, and the new measure CCM was computed along with SD1 and SD2. ANOVA analysis distribution was used to define the level of significance of mean and variance of SD1, SD2 and CCM for different groups of subjects. Results CCM is defined based on the autocorrelation at different lags of the time series, hence giving an in depth measurement of the correlation structure of the Poincaré plot. A surrogate analysis was performed, and the sensitivity of the proposed descriptor was found to be higher as compared to the standard descriptors. Two case studies were conducted for recognizing arrhythmia and congestive heart failure (CHF subjects from those with NSR, using the Physionet database and demonstrated the usefulness of the proposed descriptors in biomedical applications. CCM was found to be a more significant (p = 6.28E-18 parameter than SD1 and SD2 in discriminating

  7. Nonlinear Adaptive Descriptor Observer for the Joint States and Parameters Estimation

    KAUST Repository

    2016-08-29

    In this note, the joint state and parameters estimation problem for nonlinear multi-input multi-output descriptor systems is considered. Asymptotic convergence of the adaptive descriptor observer is established by a sufficient set of linear matrix inequalities for the noise-free systems. The noise corrupted systems are also considered and it is shown that the state and parameters estimation errors are bounded for bounded noises. In addition, if the noises are bounded and have zero mean, then the estimation errors asymptotically converge to zero in the mean. The performance of the proposed adaptive observer is illustrated by a numerical example.

  8. Joint efforts to harmonize sound insulation descriptors and classification schemes in Europe (COST TU0901)

    DEFF Research Database (Denmark)

    Rasmussen, Birgit

    2010-01-01

    Sound insulation descriptors, regulatory requirements and classification schemes in Europe represent a high degree of diversity. One implication is very little exchange of experience of housing design and construction details for different levels of sound insulation; another is trade barriers...... Aspects in Sustainable Urban Housing Constructions", has been approved and runs 2009-2013. The main objectives are to prepare proposals for harmonized sound insulation descriptors and for a European sound classification scheme. Other goals are e.g. to establish a catalogue of sound insulation data...

  9. Robust H∞ control for uncertain descriptor systems with state and control delay

    Institute of Scientific and Technical Information of China (English)

    Piao Fengxian; Zhang Qingling; Ma Xiuzhen

    2006-01-01

    The problem of robust stabilization for uncertain continuous descriptor system with state and control delay is considered. The time-varying parametric uncertainty is assumed to be norm-bounded. The purpose of the robust stabilization is to design a memoryless state feedback law such that the resulting closed-loop system is robustly stable. A sufficient condition that uncertain continuous descriptor system is robustly stabilizabled by state feedback law is derived in terms of linear matrix inequality (LMI). Finally, a numerical example is provided to demonstrate the application of the proposed method.

  10. Reactivity descriptors for direct methanol fuel cell anode catalysts

    DEFF Research Database (Denmark)

    Ferrin, Peter; Nilekar, Anand Udaykumar; Greeley, Jeff

    2008-01-01

    We have investigated the anode reaction in direct methanol fuel cells using a database of adsorption free energies for 16 intermediates on 12 close-packed transition metal surfaces calculated with periodic, self-consistent, density functional theory (DFT-GGA). This database, combined with a simple...

  11. Declination Calculator

    Data.gov (United States)

    National Oceanic and Atmospheric Administration, Department of Commerce — Declination is calculated using the current International Geomagnetic Reference Field (IGRF) model. Declination is calculated using the current World Magnetic Model...

  12. Modeling clustered activity increase in amyloid-beta positron emission tomographic images with statistical descriptors

    Directory of Open Access Journals (Sweden)

    Shokouhi S

    2015-04-01

    Full Text Available Sepideh Shokouhi,1 Baxter P Rogers,1 Hakmook Kang,2 Zhaohua Ding,1 Daniel O Claassen,3 John W Mckay,1 William R Riddle1On behalf of the Alzheimer’s Disease Neuroimaging Initiative1Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, 2Department of Biostatistics, 3Department of Neurology, Vanderbilt University, Nashville, TN, USABackground: Amyloid-beta (Aβ imaging with positron emission tomography (PET holds promise for detecting the presence of Aβ plaques in the cortical gray matter. Many image analyses focus on regional average measurements of tracer activity distribution; however, considerable additional information is available in the images. Metrics that describe the statistical properties of images, such as the two-point correlation function (S2, have found wide applications in astronomy and materials science. S2 provides a detailed characterization of spatial patterns in images typically referred to as clustering or flocculence. The objective of this study was to translate the two-point correlation method into Aβ-PET of the human brain using 11C-Pittsburgh compound B (11C-PiB to characterize longitudinal changes in the tracer distribution that may reflect changes in Aβ plaque accumulation.Methods: We modified the conventional S2 metric, which is primarily used for binary images and formulated a weighted two-point correlation function (wS2 to describe nonbinary, real-valued PET images with a single statistical function. Using serial 11C-PiB scans, we calculated wS2 functions from two-dimensional PET images of different cortical regions as well as three-dimensional data from the whole brain. The area under the wS2 functions was calculated and compared with the mean/median of the standardized uptake value ratio (SUVR. For three-dimensional data, we compared the area under the wS2 curves with the subjects’ cerebrospinal fluid measures.Results: Overall, the longitudinal changes in wS2

  13. Reproducibility of the NEPTUNE descriptor-based scoring system on whole-slide images and histologic and ultrastructural digital images.

    Science.gov (United States)

    Barisoni, Laura; Troost, Jonathan P; Nast, Cynthia; Bagnasco, Serena; Avila-Casado, Carmen; Hodgin, Jeffrey; Palmer, Matthew; Rosenberg, Avi; Gasim, Adil; Liensziewski, Chrysta; Merlino, Lino; Chien, Hui-Ping; Chang, Anthony; Meehan, Shane M; Gaut, Joseph; Song, Peter; Holzman, Lawrence; Gibson, Debbie; Kretzler, Matthias; Gillespie, Brenda W; Hewitt, Stephen M

    2016-07-01

    The multicenter Nephrotic Syndrome Study Network (NEPTUNE) digital pathology scoring system employs a novel and comprehensive methodology to document pathologic features from whole-slide images, immunofluorescence and ultrastructural digital images. To estimate inter- and intra-reader concordance of this descriptor-based approach, data from 12 pathologists (eight NEPTUNE and four non-NEPTUNE) with experience from training to 30 years were collected. A descriptor reference manual was generated and a webinar-based protocol for consensus/cross-training implemented. Intra-reader concordance for 51 glomerular descriptors was evaluated on jpeg images by seven NEPTUNE pathologists scoring 131 glomeruli three times (Tests I, II, and III), each test following a consensus webinar review. Inter-reader concordance of glomerular descriptors was evaluated in 315 glomeruli by all pathologists; interstitial fibrosis and tubular atrophy (244 cases, whole-slide images) and four ultrastructural podocyte descriptors (178 cases, jpeg images) were evaluated once by six and five pathologists, respectively. Cohen's kappa for inter-reader concordance for 48/51 glomerular descriptors with sufficient observations was moderate (0.40transformation. NEPTUNE digital pathology scoring system enables novel morphologic profiling of renal structures. For all histologic and ultrastructural descriptors tested with sufficient observations, moderate-to-excellent concordance was seen for 31/54 (57%). Descriptors not sufficiently represented will require further testing. This study proffers the NEPTUNE digital pathology scoring system as a model for standardization of renal biopsy interpretation extendable outside the NEPTUNE consortium, enabling international collaborations.

  14. Development and Trialling of a Graduated Descriptors Tool for Australian Pharmacy Students

    Science.gov (United States)

    Stupans, Ieva; Owen, Susanne; McKauge, Leigh; Pont, Lisa; Ryan, Greg; Woulfe, Jim

    2012-01-01

    Profession-derived competency standards are key determinants for curriculum and assessment in many professional university programmes. An Australian Learning and Teaching Council funded project used a participatory action research approach to enable the collaborative development of a graduated (or incremental) descriptors tool related to…

  15. Higher-order linear matrix descriptor differential equations of Apostol-Kolodner type

    Directory of Open Access Journals (Sweden)

    2009-02-01

    Full Text Available In this article, we study a class of linear rectangular matrix descriptor differential equations of higher-order whose coefficients are square constant matrices. Using the Weierstrass canonical form, the analytical formulas for the solution of this general class is analytically derived, for consistent and non-consistent initial conditions.

  16. DASC: Robust Dense Descriptor for Multi-Modal and Multi-Spectral Correspondence Estimation.

    Science.gov (United States)

    Kim, Seungryong; Min, Dongbo; Ham, Bumsub; Do, Minh N; Sohn, Kwanghoon

    2017-09-01

    Establishing dense correspondences between multiple images is a fundamental task in many applications. However, finding a reliable correspondence between multi-modal or multi-spectral images still remains unsolved due to their challenging photometric and geometric variations. In this paper, we propose a novel dense descriptor, called dense adaptive self-correlation (DASC), to estimate dense multi-modal and multi-spectral correspondences. Based on an observation that self-similarity existing within images is robust to imaging modality variations, we define the descriptor with a series of an adaptive self-correlation similarity measure between patches sampled by a randomized receptive field pooling, in which a sampling pattern is obtained using a discriminative learning. The computational redundancy of dense descriptors is dramatically reduced by applying fast edge-aware filtering. Furthermore, in order to address geometric variations including scale and rotation, we propose a geometry-invariant DASC (GI-DASC) descriptor that effectively leverages the DASC through a superpixel-based representation. For a quantitative evaluation of the GI-DASC, we build a novel multi-modal benchmark as varying photometric and geometric conditions. Experimental results demonstrate the outstanding performance of the DASC and GI-DASC in many cases of dense multi-modal and multi-spectral correspondences.

  17. Number of outer electrons as descriptor for adsorption processes on transition metals and their oxides

    DEFF Research Database (Denmark)

    Calle-Vallejo, Federico; Inoglu, Nilay G.; Su, Hai-Yan;

    2013-01-01

    The trends in adsorption energies of the intermediates of the oxygen reduction and evolution reactions on transition metals and their oxides are smoothly captured by the number of outer electrons. This unique descriptor permits the construction of predictive adsorption-energy grids and explains...... the existence of scaling relationships among these compounds....

  18. A Hybrid FPGA/Coarse Parallel Processing Architecture for Multi-modal Visual Feature Descriptors

    DEFF Research Database (Denmark)

    Jensen, Lars Baunegaard With; Kjær-Nielsen, Anders; Alonso, Javier Díaz

    2008-01-01

    This paper describes the hybrid architecture developed for speeding up the processing of so-called multi-modal visual primitives which are sparse image descriptors extracted along contours. In the system, the first stages of visual processing are implemented on FPGAs due to their highly parallel...

  19. Positivity and stability of fractional descriptor time–varying discrete–time linear systems

    Directory of Open Access Journals (Sweden)

    Kaczorek Tadeusz

    2016-03-01

    Full Text Available The Weierstrass–Kronecker theorem on the decomposition of the regular pencil is extended to fractional descriptor time-varying discrete-time linear systems. A method for computing solutions of fractional systems is proposed. Necessary and sufficient conditions for the positivity of these systems are established.

  20. The Optimal Linear Quadratic Feedback State Regulator Problem for Index One Descriptor Systems

    NARCIS (Netherlands)

    Engwerda, J.C.; Salmah, Y.; Wijayanti, I.E.

    2008-01-01

    In this note we present both necessary and sufficient conditions for the existence of a linear static state feedback controller if the system is described by an index one descriptor system. A priori no definiteness restrictions are made w.r.t. the quadratic performance criterium. It is shown that in

  1. Segmental HOG: new descriptor for glomerulus detection in kidney microscopy image.

    Science.gov (United States)

    Kato, Tsuyoshi; Relator, Raissa; Ngouv, Hayliang; Hirohashi, Yoshihiro; Takaki, Osamu; Kakimoto, Tetsuhiro; Okada, Kinya

    2015-09-30

    The detection of the glomeruli is a key step in the histopathological evaluation of microscopic images of the kidneys. However, the task of automatic detection of the glomeruli poses challenges owing to the differences in their sizes and shapes in renal sections as well as the extensive variations in their intensities due to heterogeneity in immunohistochemistry staining. Although the rectangular histogram of oriented gradients (Rectangular HOG) is a widely recognized powerful descriptor for general object detection, it shows many false positives owing to the aforementioned difficulties in the context of glomeruli detection. A new descriptor referred to as Segmental HOG was developed to perform a comprehensive detection of hundreds of glomeruli in images of whole kidney sections. The new descriptor possesses flexible blocks that can be adaptively fitted to input images in order to acquire robustness for the detection of the glomeruli. Moreover, the novel segmentation technique employed herewith generates high-quality segmentation outputs, and the algorithm is assured to converge to an optimal solution. Consequently, experiments using real-world image data revealed that Segmental HOG achieved significant improvements in detection performance compared to Rectangular HOG. The proposed descriptor for glomeruli detection presents promising results, and it is expected to be useful in pathological evaluation.

  2. SVM Based Descriptor Selection and Classification of Neurodegenerative Disease Drugs for Pharmacological Modeling.

    Science.gov (United States)

    Shahid, Mohammad; Shahzad Cheema, Muhammad; Klenner, Alexander; Younesi, Erfan; Hofmann-Apitius, Martin

    2013-03-01

    Systems pharmacological modeling of drug mode of action for the next generation of multitarget drugs may open new routes for drug design and discovery. Computational methods are widely used in this context amongst which support vector machines (SVM) have proven successful in addressing the challenge of classifying drugs with similar features. We have applied a variety of such SVM-based approaches, namely SVM-based recursive feature elimination (SVM-RFE). We use the approach to predict the pharmacological properties of drugs widely used against complex neurodegenerative disorders (NDD) and to build an in-silico computational model for the binary classification of NDD drugs from other drugs. Application of an SVM-RFE model to a set of drugs successfully classified NDD drugs from non-NDD drugs and resulted in overall accuracy of ∼80 % with 10 fold cross validation using 40 top ranked molecular descriptors selected out of total 314 descriptors. Moreover, SVM-RFE method outperformed linear discriminant analysis (LDA) based feature selection and classification. The model reduced the multidimensional descriptors space of drugs dramatically and predicted NDD drugs with high accuracy, while avoiding over fitting. Based on these results, NDD-specific focused libraries of drug-like compounds can be designed and existing NDD-specific drugs can be characterized by a well-characterized set of molecular descriptors.

  3. Is there life after guidance? Developments on the Marine Strategy Framework Directive ‘Eutrophication’ descriptor

    DEFF Research Database (Denmark)

    Ferreira, J.G.; Andersen, Jesper; Borja, S.B.

    In early 2011 the authors of this presentation completed a guidance document for MSFD Descriptor 5, Eutrophication. In mid-2011, the science supporting that document was published in the journal Estuarine, Coastal, and Shelf Science. In this talk we review the main findings of the guidance docume...

  4. Simultaneous stabilization of a class of nonlinear descriptor systems via Hamiltonian function method

    Institute of Scientific and Technical Information of China (English)

    SUN LiYing; WANG YuZhen

    2009-01-01

    This paper studies simultaneous stabilization of a class of nonlinear descriptor systems via the Hamiltonlan function method.Firstly,based on the Hamiltonian realization of the nonlinear descriptor systems and a suitable output feedback,two nonlinear descriptor systems are equivalently transformed into two nonlinear Hamiltonian differential-algebraic systems by a nonsingular transformation,and a sufficient condition for two closed-loop systems to be impulse-free is given.The two systems are then combined to generate an augmented dissipative Hamiltonian differential-algebraic system by using the system-augmentation technique,based on which a simultaneous stabilization controller and a robust simultaneous stabilization controller are designed for the two systems.Secondly,the case of more than two nonlinear descriptor systems is investigated,and two new results are proposed for the simultaneous stabilization and robust simultaneous stabilization,respectively.Finally,an illustrative example is studied by using the results proposed in this paper,and simulations show that the simultaneous stabilization controllers obtained in this paper work very well.

  5. Normalized maximum intensity time ratio maps and morphological descriptors for assessment of malignancy in MR mammography.

    Science.gov (United States)

    Ertas, Gokhan; Gulcur, H Ozcan; Tunaci, Mehtap

    2008-05-01

    Effectiveness of morphological descriptors based on normalized maximum intensity-time ratio (nMITR) maps generated using a 3 x 3 pixel moving mask on dynamic contrast-enhanced magnetoresistance (MR) mammograms are studied for assessment of malignancy. After a rough indication of volume of interest on the nMITR maps, lesions are automatically segmented. Two-dimensional (2D) convexity, normalized complexity, extent, and eccentricity as well as three-dimensional (3D) versions of these descriptors and contact surface area ratio are computed. On a data set consisting of dynamic contrast-enhanced MR DCE-MR mammograms from 51 women that contain 26 benign and 32 malignant lesions, 3D convexity, complexity, and extent are found to reflect aggressiveness of malignancy better than 2D descriptors. Contact surface area ratio which is easily adaptable to different imaging resolutions is found to be the most significant and accurate descriptor (75% sensitivity, 88% specificity, 89% positive predictive values, and 74% negative predictive values).

  6. Singular linear quadratic performance with the worst disturbance rejection for descriptor systems

    Institute of Scientific and Technical Information of China (English)

    Li CHEN

    2006-01-01

    This paper deals with the problem of singular linear quadratic performance with the worst-disturbance rejection for descriptor systems. Under the conditions we give, the worst-disturbance and the optimal control-state pair are unique respectively, the optimal control can be synthesized as state feedback and the closed-loop system is regular, stable and impulse-free.

  7. 3D face recognition based on multiple keypoint descriptors and sparse representation.

    Directory of Open Access Journals (Sweden)

    Lin Zhang

    Full Text Available Recent years have witnessed a growing interest in developing methods for 3D face recognition. However, 3D scans often suffer from the problems of missing parts, large facial expressions, and occlusions. To be useful in real-world applications, a 3D face recognition approach should be able to handle these challenges. In this paper, we propose a novel general approach to deal with the 3D face recognition problem by making use of multiple keypoint descriptors (MKD and the sparse representation-based classification (SRC. We call the proposed method 3DMKDSRC for short. Specifically, with 3DMKDSRC, each 3D face scan is represented as a set of descriptor vectors extracted from keypoints by meshSIFT. Descriptor vectors of gallery samples form the gallery dictionary. Given a probe 3D face scan, its descriptors are extracted at first and then its identity can be determined by using a multitask SRC. The proposed 3DMKDSRC approach does not require the pre-alignment between two face scans and is quite robust to the problems of missing data, occlusions and expressions. Its superiority over the other leading 3D face recognition schemes has been corroborated by extensive experiments conducted on three benchmark databases, Bosphorus, GavabDB, and FRGC2.0. The Matlab source code for 3DMKDSRC and the related evaluation results are publicly available at http://sse.tongji.edu.cn/linzhang/3dmkdsrcface/3dmkdsrc.htm.

  8. Analysis and Overview of NQF Level Descriptors in European Countries. Working Paper No 19

    Science.gov (United States)

    Bjørnåvold, Jens; Grm, Slava Pevec

    2013-01-01

    Level descriptors are essential elements of national qualifications frameworks being established across Europe. They define what is meant by learning outcomes, describing what an individual is expected to know, be able to do and understand, having acquired a qualification at a particular level. This Cedefop working paper shows that most of the 36…

  9. Descriptors for unprofessional behaviours of medical students: a systematic review and categorisation.

    Science.gov (United States)

    Mak-van der Vossen, Marianne; van Mook, Walther; van der Burgt, Stéphanie; Kors, Joyce; Ket, Johannes C F; Croiset, Gerda; Kusurkar, Rashmi

    2017-09-15

    Developing professionalism is a core task in medical education. Unfortunately, it has remained difficult for educators to identify medical students' unprofessionalism, because, among other reasons, there are no commonly adopted descriptors that can be used to document students' unprofessional behaviour. This study aimed to generate an overview of descriptors for unprofessional behaviour based on research evidence of real-life unprofessional behaviours of medical students. A systematic review was conducted searching PubMed, Ebsco/ERIC, Ebsco/PsycINFO and Embase.com from inception to 2016. Articles were reviewed for admitted or witnessed unprofessional behaviours of undergraduate medical students. The search yielded 11,963 different studies, 46 met all inclusion criteria. We found 205 different descriptions of unprofessional behaviours, which were coded into 30 different descriptors, and subsequently classified in four behavioural themes: failure to engage, dishonest behaviour, disrespectful behaviour, and poor self-awareness. This overview provides a common language to describe medical students' unprofessional behaviour. The framework of descriptors is proposed as a tool for educators to denominate students' unprofessional behaviours. The found behaviours can have various causes, which should be explored in a discussion with the student about personal, interpersonal and/or institutional circumstances in which the behaviour occurred. Explicitly denominating unprofessional behaviour serves two goals: [i] creating a culture in which unprofessional behaviour is acknowledged, [ii] targeting students who need extra guidance. Both are important to avoid unprofessional behaviour among future doctors.

  10. A comparison of feature detectors and descriptors for object class matching

    DEFF Research Database (Denmark)

    Hietanen, Antti; Lankinen, Jukka; Kämäräinen, Joni-Kristian

    2016-01-01

    appearance variation can be large. We extend the benchmarks to the class matching setting and evaluate state-of-the-art detectors and descriptors with Caltech and ImageNet classes. Our experiments provide important findings with regard to object class matching: (1) the original SIFT is still the best...

  11. Comparing Local Descriptors and Bags of Visual Words to Deep Convolutional Neural Networks for Plant Recognition

    NARCIS (Netherlands)

    Pawara, Pornntiwa; Okafor, Emmanuel; Surinta, Olarik; Schomaker, Lambertus; Wiering, Marco

    2017-01-01

    The use of machine learning and computer vision methods for recognizing different plants from images has attracted lots of attention from the community. This paper aims at comparing local feature descriptors and bags of visual words with different classifiers to deep convolutional neural networks (C

  12. Symbol recognition via statistical integration of pixel-level constraint histograms: a new descriptor.

    Science.gov (United States)

    Yang, Su

    2005-02-01

    A new descriptor for symbol recognition is proposed. 1) A histogram is constructed for every pixel to figure out the distribution of the constraints among the other pixels. 2) All the histograms are statistically integrated to form a feature vector with fixed dimension. The robustness and invariance were experimentally confirmed.

  13. Object Tracking Using Adaptive Covariance Descriptor and Clustering-Based Model Updating for Visual Surveillance

    Directory of Open Access Journals (Sweden)

    Lei Qin

    2014-05-01

    Full Text Available We propose a novel approach for tracking an arbitrary object in video sequences for visual surveillance. The first contribution of this work is an automatic feature extraction method that is able to extract compact discriminative features from a feature pool before computing the region covariance descriptor. As the feature extraction method is adaptive to a specific object of interest, we refer to the region covariance descriptor computed using the extracted features as the adaptive covariance descriptor. The second contribution is to propose a weakly supervised method for updating the object appearance model during tracking. The method performs a mean-shift clustering procedure among the tracking result samples accumulated during a period of time and selects a group of reliable samples for updating the object appearance model. As such, the object appearance model is kept up-to-date and is prevented from contamination even in case of tracking mistakes. We conducted comparing experiments on real-world video sequences, which confirmed the effectiveness of the proposed approaches. The tracking system that integrates the adaptive covariance descriptor and the clustering-based model updating method accomplished stable object tracking on challenging video sequences.

  14. A novel phantom system facilitating better descriptors of density within mammographic images

    Science.gov (United States)

    Li, Yanpeng; Brennan, Patrick C.; Nickson, Carolyn; Pietrzyk, Mariusz W.; Al Mousa, Dana; Ryan, Elaine

    2013-03-01

    High mammographic density is a risk factor for breast cancer. As it is impossible to measure actual weight or volume of fibroglandular tissue evident within a mammogram, it is hard to know the correlation between measured mammographic density and the actual fibroglandular tissue volume. The aim of this study is to develop a phantom that represents glandular tissue within an adipose tissue structure so that correlations between image feature descriptors and the synthesised glandular structure can be accurately quantified. In this phantom study, ten different weights of fine steel wool were put into gelatine to simulate breast structure. Image feature descriptors are investigated for both the whole phantom image and the simulated density. Descriptors included actual area and percentage area of density, mean pixel intensity for the whole image and dense area, standard deviation of mean intensity, and integrated pixel density which is the production of area and mean intensity. The results show high level correlation between steel-wool weight and percentage density measured on images (r = 0.8421), and the integrated pixel density of dense area (r = 0.8760). The correlation is significant for mean intensity standard deviation for the whole phantom (r = 0.8043). This phantom study may help identify more accurate descriptors of mammographic density, thus facilitating better assessments of fibroglandular tissue appearances.

  15. Development and Trialling of a Graduated Descriptors Tool for Australian Pharmacy Students

    Science.gov (United States)

    Stupans, Ieva; Owen, Susanne; McKauge, Leigh; Pont, Lisa; Ryan, Greg; Woulfe, Jim

    2012-01-01

    Profession-derived competency standards are key determinants for curriculum and assessment in many professional university programmes. An Australian Learning and Teaching Council funded project used a participatory action research approach to enable the collaborative development of a graduated (or incremental) descriptors tool related to…

  16. Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory.

    Science.gov (United States)

    Franco-Pérez, Marco; Ayers, Paul W; Gázquez, José L; Vela, Alberto

    2017-05-31

    In this work we establish a new temperature dependent procedure within the grand canonical ensemble, to avoid the Dirac delta function exhibited by some of the second order chemical reactivity descriptors based on density functional theory, at a temperature of 0 K. Through the definition of a local chemical potential designed to integrate to the global temperature dependent electronic chemical potential, the local chemical hardness is expressed in terms of the derivative of this local chemical potential with respect to the average number of electrons. For the three-ground-states ensemble model, this local hardness contains a term that is equal to the one intuitively proposed by Meneses, Tiznado, Contreras and Fuentealba, which integrates to the global hardness given by the difference in the first ionization potential, I, and the electron affinity, A, at any temperature. However, in the present approach one finds an additional temperature-dependent term that introduces changes at the local level and integrates to zero. Additionally, a τ-hard dual descriptor and a τ-soft dual descriptor given in terms of the product of the global hardness and the global softness multiplied by the dual descriptor, respectively, are derived. Since all these reactivity indices are given by expressions composed of terms that correspond to products of the global properties multiplied by the electrophilic or nucleophilic Fukui functions, they may be useful for studying and comparing equivalent sites in different chemical environments.

  17. Validating Performance Level Descriptors (PLDs) for the AP® Environmental Science Exam

    Science.gov (United States)

    Reshetar, Rosemary; Kaliski, Pamela; Chajewski, Michael; Lionberger, Karen

    2012-01-01

    This presentation summarizes a pilot study conducted after the May 2011 administration of the AP Environmental Science Exam. The study used analytical methods based on scaled anchoring as input to a Performance Level Descriptor validation process that solicited systematic input from subject matter experts.

  18. Relationship between molecular descriptors and the enthalpies of sublimation of natural amino acids

    Science.gov (United States)

    Badelin, V. G.; Tyunina, V. V.; Girichev, G. V.; Tyunina, E. Yu.

    2016-07-01

    A multiparameter correlation between the enthalpies of sublimation and molecular descriptors of natural amino acids is proposed, based on generalized experimental and literature data on the heat effects of sublimation. The contributions from Van der Waals interactions, hydrogen bond formation, and electrostatic effects into enthalpy of sublimation has been evaluated using regression coefficients.

  19. Analysing written production competence descriptors for academic and professional purposes and their calibration to the CEFR

    Directory of Open Access Journals (Sweden)

    Joana Pierce McMahon

    2012-04-01

    Full Text Available The Common European Framework of Reference for Languages (CEFR “describes in a comprehensive way what language learners have to learn to do in order to use a language for communication and what knowledge and skills they have to develop so as to be able to act effectively” (Council of Europe, 2001: 1. This paper reports on the findings of two studies whose purpose was to assess written production competence descriptors meant for their inclusion into the Academic and Professional English Language Portfolio (ELP for students of engineering and architecture. The main objective of these studies was to establish whether the language competence descriptors were a satisfactory valid tool in their language programmes from the point of view of clarity, relevance and reliability, as perceived by the students and fellow English for Academic Purposes (EAP / English for Science and Technology (EST instructors. The studies shed light on how to improve unsatisfactory descriptors. Results show that the final descriptor lists were on the whole well calibrated and fairly well written: the great majority was considered valid for both teachers and students involved.

  20. Fourier Descriptor Analysis and Unification of Voice Range Profile Contours: Method and Applications

    Science.gov (United States)

    Pabon, Peter; Ternstrom, Sten; Lamarche, Anick

    2011-01-01

    Purpose: To describe a method for unified description, statistical modeling, and comparison of voice range profile (VRP) contours, even from diverse sources. Method: A morphologic modeling technique, which is based on Fourier descriptors (FDs), is applied to the VRP contour. The technique, which essentially involves resampling of the curve of the…

  1. Fourier Descriptor Analysis and Unification of Voice Range Profile Contours: Method and Applications

    Science.gov (United States)

    Pabon, Peter; Ternstrom, Sten; Lamarche, Anick

    2011-01-01

    Purpose: To describe a method for unified description, statistical modeling, and comparison of voice range profile (VRP) contours, even from diverse sources. Method: A morphologic modeling technique, which is based on Fourier descriptors (FDs), is applied to the VRP contour. The technique, which essentially involves resampling of the curve of the…

  2. Relationship between Dyspnea Descriptors and Underlying Causes of the Symptom; a Cross-sectional Study

    Directory of Open Access Journals (Sweden)

    Seyyed Mohammad Ali Sajadi

    2017-03-01

    Full Text Available Introduction: History taking and physical examination help clinicians identify the patient’s problem and effectively treat it. This study aimed to evaluate the descriptors of dyspnea in patients presenting to emergency department (ED with asthma, congestive heart failure (CHF, and chronic obstructive pulmonary disease (COPD. Method: This cross-sectional study was conducted on all patients presenting to ED with chief complaint of dyspnea, during 2 years. The patients were asked to describe their dyspnea by choosing three items from the valid and reliable questionnaire or articulating their sensation. The relationship between dyspnea descriptors and underlying cause of symptom was evaluated using SPSS version 16. Results: 312 patients with the mean age of 60.96±17.01 years were evaluated (53.2% male. Most of the patients were > 65 years old (48.7% and had basic level of education (76.9%.  "My breath doesn’t go out all the way" with 83.1%, “My chest feels tight " with 45.8%, and "I feel that my airway is obstructed" with 40.7%, were the most frequent dyspnea descriptors in asthma patients. "My breathing requires work" with 46.3%, "I feel that I am suffocating" with 31.5%, and "My breath doesn’t go out all the way" with 29.6%, were the most frequent dyspnea descriptors in COPD patients. "My breathing is heavy" with 74.4%, "A hunger for more air” with 24.4%, and "I cannot get enough air" with 23.2%, were the most frequent dyspnea descriptors in CHF patients. Except for “My breath does not go in all the way”, there was significant correlation between studied dyspnea descriptors and underlying disease (p = 0.001 for all analyses. Conclusion: It seems that dyspnea descriptors along with other findings from history and physical examination could be helpful in differentiating the causes of the symptom in patients presenting to ED suffering from dyspnea.  

  3. Real-time multi-modal rigid registration based on a novel symmetric-SIFT descriptor

    Institute of Scientific and Technical Information of China (English)

    Jian Chen; Jie Tian

    2009-01-01

    The purpose of image registration is to spatially align two or more single-modality images taken at different times,or several images acquired by multiple imaging modalities.Intensity-based registration usually requires optimization of the similarity metric between the images.However,global optimization techniques are too time-consuming,and local optimization techniques frequently fail to search the global transformation space because of the large initial misalignment of the two images.Moreover,for large non-overlapping area registration,the similarity metric cannot reach its optimum value when the two images are properly registered.In order to solve these problems,we propose a novel Symmetric Scale Invariant Feature Transform (symmetric-SIFT) descriptor and develop a fast multi-modal image registration technique.The proposed technique automatically generates a lot of highly distinctive symmetric-SIFT descriptors for two images,and the registration is performed by matching the corresponding descriptors over two images.These descriptors are invariant to image scale and rotation,and are partially invariant to affine transformation.Moreover,these descriptors are symmetric to contrast,which makes it suitable for multi-modal image registration.The proposed technique abandons the optimization and similarity metric strategy.It works with near real-time performance,and can deal with the large non-overlapping and large initial misalignment situations.Test cases involving scale change,large non-overlapping,and large initial misalignment on computed tomography (CT) and magnetic resonance (MR) datasets show that it needs much less runtime and achieves better accuracy when compared to other algorithms.(C) 2009 National Natural Science Foundation of China and Chinese Academy of Sciences.Published by Elsevier Limited and Science in China Press.All rights reserved.

  4. An individuality model for online signatures using global Fourier descriptors

    Science.gov (United States)

    Kholmatov, Alisher; Yanikoglu, Berrin

    2008-03-01

    The discriminative capability of a biometric is based on its individuality/uniqueness and is an important factor in choosing a biometric for a large-scale deployment. Individuality studies have been carried out rigorously for only certain biometrics, in particular fingerprint and iris, while work on establishing handwriting and signature individuality has been mainly on feature level. In this study, we present a preliminary individuality model for online signatures using the Fourier domain representation of the signature. Using the normalized Fourier coefficients as global features describing the signature, we derive a formula for the probability of coincidentally matching a given signature. Estimating model parameters from a large database and making certain simplifying assumptions, the probability of two arbitrary signatures to match in 13 of the coefficients is calculated as 4.7x10 -4. When compared with the results of a verification algorithm that parallels the theoretical model, the results show that the theoretical model fits the random forgery test results fairly well. While online signatures are sometimes dismissed as not very secure, our results show that the probability of successfully guessing an online signature is very low. Combined with the fact that signature is a behavioral biometric with adjustable complexity, these results support the use of online signatures for biometric authentication.

  5. Identification of a better Homo sapiens Class II HDAC inhibitor through binding energy calculations and descriptor analysis.

    Science.gov (United States)

    Tambunan, Usman Sumo Friend; Wulandari, Evi Kristin

    2010-10-15

    Human papillomaviruses (HPVs) are the most common on sexually transmitted viruses in the world. HPVs are responsible for a large spectrum of deseases, both benign and malignant. The certain types of HPV are involved in the development of cervical cancer. In attemps to find additional drugs in the treatment of cervical cancer, inhibitors of the histone deacetylases (HDAC) have received much attention due to their low cytotoxic profiles and the E6/E7 oncogene function of human papilomavirus can be completely by passed by HDAC inhibition. The histone deacetylase inhibitors can induce growth arrest, differentiation and apoptosis of cancer cells. HDAC class I and class II are considered the main targets for cancer. Therefore, the six HDACs class II was modeled and about two inhibitors (SAHA and TSA) were docked using AutoDock4.2, to each of the inhibitor in order to identify the pharmacological properties. Based on the results of docking, SAHA and TSA were able to bind with zinc ion in HDACs models as a drug target. SAHA was satisfied almost all the properties i.e., binding affinity, the Drug-Likeness value and Drug Score with 70% oral bioavailability and the carbonyl group of these compound fits well into the active site of the target where the zinc is present. Hence, SAHA could be developed as potential inhibitors of class II HDACs and valuable cervical cancer drug candidate.

  6. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides.

    Science.gov (United States)

    Toropova, Alla P; Toropov, Andrey A; Benfenati, Emilio; Korenstein, Rafi; Leszczynska, Danuta; Leszczynski, Jerzy

    2015-01-01

    Systematization of knowledge on nanomaterials has become a necessity with the fast growth of applications of these species. Building up predictive models that describe properties (both beneficial and hazardous) of nanomaterials is vital for computational sciences. Classic quantitative structure-property/activity relationships (QSPR/QSAR) are not suitable for investigating nanomaterials because of the complexity of their molecular architecture. However, some characteristics such as size, concentration, and exposure time can influence endpoints (beneficial or hazardous) related to nanoparticles and they can therefore be involved in building a model. Application of the optimal descriptors calculated with the so-called correlation weights of various concentrations and different exposure times are suggested in order to build up a predictive model for cell membrane damage caused by a series of nano metal-oxides. The numerical data on correlation weights are calculated by the Monte Carlo method. The obtained results are in good agreement with the experimental data.

  7. ELECTRON DONOR ACCEPTOR DESCRIPTORS OF THE SINGLE AND DOUBLE BONDED SUBSTITUENT AND HETEROATOM INCORPORATION EFFECTS. A REVIEW.

    Science.gov (United States)

    Mazurek, Andrzej

    2016-01-01

    The properties of the series of Electron Donor-Acceptor (EDA) descriptors of classical substituent effect (sEDA(I), pEDA(I)), double bonded substituent effect (sEDA(=), pEDA(=)), heteroatom incorporation effect in monocyclic systems (sEDA(II), pEDA(II)), and in ring-junction position (sEDA(III), pEDA(III)), are reviewed. The descriptors show the amount of electrons donated to or withdrawn from the σ-(sEDA) or π(pEDA) valence orbitals by the substituent or incorporant. The new descriptors are expected to enrich the potency of QSAR analyses in drug design and materials chemistry.

  8. Preview control for impulse-free continuous-time descriptor systems

    Science.gov (United States)

    Liao, Fucheng; Ren, Zhenqin; Tomizuka, Masayoshi; Wu, Jiang

    2015-06-01

    This paper studies the preview control problem of impulse-free linear continuous-time descriptor systems. The system is first decomposed into a normal system (i.e., slow subsystem) and an algebraic equation set, by restricted equivalent linear transformation. Then, applying the method of preview control theory to the slow subsystem, by taking derivatives on both the error vector and the state function, and with the error vector being a part of the new state vector, the augmented system is constructed and the tracking problem is transformed into a regulation problem. According to preview control theory, the controller of the augmented system can be obtained and the control input of the original descriptor system with preview function can be acquired by integrating on the controller of the augmented system. Both the stabilisability and detectability of the augmented system are discussed. Numerical simulation verifies the presented results.

  9. Extracting hand articulations from monocular depth images using curvature scale space descriptors

    Institute of Scientific and Technical Information of China (English)

    Shao-fan WANG[1; Chun LI[1; De-hui KONG[1; Bao-cai YIN[2,1,3

    2016-01-01

    We propose a framework of hand articulation detection from a monocular depth image using curvature scale space (CSS) descriptors. We extract the hand contour from an input depth image, and obtain the fingertips and finger-valleys of the contour using the local extrema of a modified CSS map of the contour. Then we recover the undetected fingertips according to the local change of depths of points in the interior of the contour. Compared with traditional appearance-based approaches using either angle detectors or convex hull detectors, the modified CSS descriptor extracts the fingertips and finger-valleys more precisely since it is more robust to noisy or corrupted data; moreover, the local extrema of depths recover the fingertips of bending fingers well while traditional appearance-based approaches hardly work without matching models of hands. Experimental results show that our method captures the hand articulations more precisely compared with three state-of-the-art appearance-based approaches.

  10. Extracting hand articulations from monocular depth images using curvature scale space descriptors

    Institute of Scientific and Technical Information of China (English)

    Shao-fan WANG; Chun LI; De-hui KONG; Bao-cai YIN

    2016-01-01

    We propose a framework of hand articulation detection from a monocular depth image using curvature scale space (CSS) descriptors. We extract the hand contour from an input depth image, and obtain the fingertips and finger-valleys of the contour using the local extrema of a modified CSS map of the contour. Then we recover the undetected fingertips according to the local change of depths of points in the interior of the contour. Compared with traditional appearance-based approaches using either angle detectors or convex hull detectors, the modified CSS descriptor extracts the fingertips and finger-valleys more precisely since it is more robust to noisy or corrupted data;moreover, the local extrema of depths recover the fingertips of bending fingers well while traditional appearance-based approaches hardly work without matching models of hands. Experimental results show that our method captures the hand articulations more precisely compared with three state-of-the-art appearance-based approaches.

  11. Image Identification Based on Shape and Color Descriptors and Its Application to Ornamental Leaf

    Directory of Open Access Journals (Sweden)

    Kohei Arai

    2013-08-01

    Full Text Available Human has a duty to preserve the nature, preserving the plant is one of the examples. This research has an emphasis on ornamental plant that has functionality not only as ornament but also as medicine. Although in Indonesia, in general this plant is cultivated in front of the house; only few people know about its medicinal function. Considering this easiness to obtain and its medicinal function, this plant has to be an initial treatment or option towards full chemical-based medicines. This research proposes a system which able to identify properly ornamental plant from its leaf utilizing its shape or color features. Shape descriptor represented by Dyadic Wavelet Transformation and Zernike Complex Moment, and HSV-based color histogram as color descriptor. This research provides benefit of these three methods to solve various test aspects. It was obtained 81.77% of overall average-testing performance.

  12. Metal Oxide Nanomaterial QNAR Models: Available Structural Descriptors and Understanding of Toxicity Mechanisms

    Directory of Open Access Journals (Sweden)

    Jiali Ying

    2015-10-01

    Full Text Available Metal oxide nanomaterials are widely used in various areas; however, the divergent published toxicology data makes it difficult to determine whether there is a risk associated with exposure to metal oxide nanomaterials. The application of quantitative structure activity relationship (QSAR modeling in metal oxide nanomaterials toxicity studies can reduce the need for time-consuming and resource-intensive nanotoxicity tests. The nanostructure and inorganic composition of metal oxide nanomaterials makes this approach different from classical QSAR study; this review lists and classifies some structural descriptors, such as size, cation charge, and band gap energy, in recent metal oxide nanomaterials quantitative nanostructure activity relationship (QNAR studies and discusses the mechanism of metal oxide nanomaterials toxicity based on these descriptors and traditional nanotoxicity tests.

  13. Characterization of structural vibration: Field descriptors based on energy density and intensity

    Science.gov (United States)

    Linjama, Jukka

    Measurement of energy flow in acoustical and vibrational fields is usually based on the detection of one linear field quantity (e.g. sound pressure) and its spatial gradient, two transducers being used for the measurement. This report first reviews the quantities which can be obtained from the measurement of acoustical intensity with a two-microphone probe: intensity and the energy densities. A set of 'field descriptors', relative quantities giving a measure of propagating (active) character of the waves in the sound field, is proposed. These energetic quantities are based entirely on the transversal velocity measured and the gradient of that velocity, and are available when the two-transducer method of bending wave intensity is used. Examples of the energy densities and field descriptors measured in an aluminum plate are presented, and proposals for further work are given.

  14. A comparative study of local descriptors for Arabic character recognition on mobile devices

    Science.gov (United States)

    Tounsi, Maroua; Moalla, Ikram; Alimi, Adel M.; Lebourgeois, Franck

    2015-02-01

    Nowadays, the number of mobile applications based on image registration and recognition is increasing. Most interesting applications include mobile translator which can read text characters in the real world and translates it into the native language instantaneously. In this context, we aim to recognize characters in natural scenes by computing significant points so called key points or features/interest points in the image. So, it will be important to compare and evaluate features descriptors in terms of matching accuracy and processing time in a particular context of natural scene images. In this paper, we were interested on comparing the efficiency of the binary features as alternatives to the traditional SIFT and SURF in matching Arabic characters descended from natural scenes. We demonstrate that the binary descriptor ORB yields not only to similar results in terms of matching characters performance that the famous SIFT but also to faster computation suitable for mobile applications.

  15. Optimal guaranteed cost control for fuzzy descriptor systems with time-varying delay

    Institute of Scientific and Technical Information of China (English)

    Tian Weihua; Zhang Huaguang

    2008-01-01

    Based on the delay-independent rule, the problem of optimal guaranteed cost control for a class of Takagi-Sugeno (T-S) fuzzy descriptor systems with time-varying delay is studied. A linear quadratic cost function is considered as the performance index of the closed-loop system. Sufficient conditions for the existence of guaranteed cost controllers via state feedback are given in terms of linear matrix inequalities (LMIs), and the design of an optimal guaranteed cost controller can be reduced to a convex optimization problem. It is shown that the designed controller not only guarantees the asymptotic stability of the closed-loop fuzzy descriptor delay system, but also provides an optimized upper bound of the guaranteed cost. At last, a numerical example is given to illustrate the effectiveness of the proposed method and the perfect performance of the optimal guaranteed cost controller.

  16. Inductive QSAR Descriptors. Distinguishing Compounds with Antibacterial Activity by Artificial Neural Networks

    Directory of Open Access Journals (Sweden)

    Artem Cherkasov

    2005-01-01

    Full Text Available Abstract: On the basis of the previous models of inductive and steric effects, ‘inductive’ electronegativity and molecular capacitance, a range of new ‘inductive’ QSAR descriptors has been derived. These molecular parameters are easily accessible from electronegativities and covalent radii of the constituent atoms and interatomic distances and can reflect a variety of aspects of intra- and intermolecular interactions. Using 34 ‘inductive’ QSAR descriptors alone we have been able to achieve 93% correct separation of compounds with- and without antibacterial activity (in the set of 657. The elaborated QSAR model based on the Artificial Neural Networks approach has been extensively validated and has confidently assigned antibacterial character to a number of trial antibiotics from the literature.

  17. Static sign language recognition using 1D descriptors and neural networks

    Science.gov (United States)

    Solís, José F.; Toxqui, Carina; Padilla, Alfonso; Santiago, César

    2012-10-01

    A frame work for static sign language recognition using descriptors which represents 2D images in 1D data and artificial neural networks is presented in this work. The 1D descriptors were computed by two methods, first one consists in a correlation rotational operator.1 and second is based on contour analysis of hand shape. One of the main problems in sign language recognition is segmentation; most of papers report a special color in gloves or background for hand shape analysis. In order to avoid the use of gloves or special clothing, a thermal imaging camera was used to capture images. Static signs were picked up from 1 to 9 digits of American Sign Language, a multilayer perceptron reached 100% recognition with cross-validation.

  18. Design of PI observers for continuous-time descriptor linear systems.

    Science.gov (United States)

    Wu, Ai-Guo; Duan, Guang-Ren

    2006-12-01

    A parametric design approach for proportional-integral (PI) observers for continuous-time descriptor linear systems is proposed based on a complete general parametric solution to the generalized Sylvester matrix equation. The proposed approach provides complete parameterizations for all the observer gain matrices, gives the parametric expression for the corresponding finite left eigenvector matrix of the observer system matrix, realizes elimination of impulsive responses, and guarantees the regularity of the observer system. The design method offers all the degrees of design freedom, which can be utilized to achieve various desired system specifications and performances and, thus, has great potentials in applications. A numerical example is employed to show the design procedure and illustrate the effect of the proposed approach. Simulation results show a satisfactory tracking performance for descriptor linear systems.

  19. Robust model-reference control for descriptor linear systems subject to parameter uncertainties

    Institute of Scientific and Technical Information of China (English)

    Guangren DUAN; Biao ZHANG

    2007-01-01

    Robust model-reference control for descriptor linear systems with structural parameter uncertainties is investigated. A sufficient condition for existing a model-reference zero-error asymptotic tracking controller is given. It is shown that the robust model reference control problem can be decomposed into two subproblems: a robust state feedback stabilization problem for descriptor systems subject to parameter uncertainties and a robust compensation problem. The latter aims to find three coefficient matrices which satisfy four matrix equations and simultaneously minimize the effect of the uncertainties to the tracking error. Based on a complete parametric solution to a class of generalized Sylvester matrix equations, the robust compensation problem is converted into a minimization problem with quadratic cost and linear constraints. A numerical example shows the effect of the proposed approach.

  20. Robust H-infinity fault-tolerant control for uncertain descriptor systems by dynamical compensators

    Institute of Scientific and Technical Information of China (English)

    Bing LIANG; Guangren DUAN

    2004-01-01

    The problem of robust H-infinity fault-tolerant control against sensor failures for a class of uncertain descriptor systems via dynamical compensators is considered.Based on H-infinity theory in descriptor systems,a sufficient condition for the existence of dynamical compensators with H-infinity fault-tolerant function is derived and expressions for the gain matrices in the compensators are presented.The dynamical compensator guarantees that the resultant colsed-loop system is admissible;furthermore,it maintains certain H-infinity norm performance in the normal condition as well as in the event of sensor failures and parameter uncertainties.A numerical example shows the effect of the proposed method.

  1. A high capacity multiple watermarking scheme based on Fourier descriptor and Sudoku

    Science.gov (United States)

    Zhang, Li; Zheng, Huimin

    2015-12-01

    Digital watermark is a type of technology to hide some significant information which is mainly used to protect digital data. A high capacity multiple watermarking method is proposed, which adapts the Fourier descriptor to pre-process the watermarks, while a Sudoku puzzle is used as a reference matrix in embedding process and a key in extraction process. It can dramatically reduce the required capacity by applying Fourier descriptor. Meanwhile, the security of watermarks can be guaranteed due to the Sudoku puzzle. Unlike previous algorithms applying Sudoku puzzle in spatial domain, the proposed algorithm works in transformed domain by applying LWT2.In addition, the proposed algorithm can detect the temper location accurately. The experimental results demonstrated that the goals mentioned above have been achieved.

  2. Genetic dissimilarity among sweet potato genotypes using morphological and molecular descriptors

    Directory of Open Access Journals (Sweden)

    Elisângela Knoblauch Viega de Andrade

    2017-08-01

    Full Text Available This study aimed to evaluate the genetic dissimilarity among sweet potato genotypes using morphological and molecular descriptors. The experiment was conducted in the Olericulture Sector at Federal University of Jequitinhonha and Mucuri Valleys (UFVJM and evaluated 60 sweet potato genotypes. For morphological characterization, 24 descriptors were used. For molecular characterization, 11 microsatellite primers specific for sweet potatoes were used, obtaining 210 polymorphic bands. Morphological and molecular diversity was obtained by dissimilarity matrices based on the coefficient of simple matching and the Jaccard index for morphological and molecular data, respectively. From these matrices, dendrograms were built. There is a large amount of genetic variability among sweet potato genotypes of the germplasm bank at UFVJM based on morphological and molecular characterizations. There was no duplicate suspicion or strong association between morphological and molecular analyses. Divergent accessions have been identified by molecular and morphological analyses, which can be used as parents in breeding programmes to produce progenies with high genetic variability.

  3. Topological Model on the Inductive Effect in Alkyl Halides Using Local Quantum Similarity and Reactivity Descriptors in the Density Functional Theory

    Directory of Open Access Journals (Sweden)

    Alejandro Morales-Bayuelo

    2014-01-01

    Full Text Available We present a topological analysis to the inductive effect through steric and electrostatic scales of quantitative convergence. Using the molecular similarity field based in the local guantum similarity (LQS with the Topo-Geometrical Superposition Algorithm (TGSA alignment method and the chemical reactivity in the density function theory (DFT context, all calculations were carried out with Amsterdam Density Functional (ADF code, using the gradient generalized approximation (GGA and local exchange correlations PW91, in order to characterize the electronic effect by atomic size in the halogens group using a standard Slater-type-orbital basis set. In addition, in this study we introduced news molecular bonding relationships in the inductive effect and the nature of the polar character in the C–H bond taking into account the global and local reactivity descriptors such as chemical potential, hardness, electrophilicity, and Fukui functions, respectively. These descriptors are used to find new alternative considerations on the inductive effect, unlike to the binding energy and dipole moment performed in the traditional organic chemical.

  4. Audio Indexing on the Web: a Preliminary Study of Some Audio Descriptors

    OpenAIRE

    Parlangeau-Vallès, Nathalie; Farinas, Jérôme; Fohr, Dominique; Illina, Irina; Magrin-Chagnolleau, Ivan; Mella, Odile; PINQUIER, Julien; Rouas, Jean-Luc; Sénac, Christine

    2003-01-01

    Colloque avec actes et comité de lecture. internationale.; International audience; The "Invisible Web" is composed of documents which can not be currently accessed by Web search engines, because they have a dynamic URL or are not textual, like video or audio documents. For audio documents, one solution is automatic indexing. It consists in finding good descriptors of audio documents which can be used as indexes for archiving and search. This paper presents an overview and recent results of th...

  5. Statistical Descriptors of Ocean Regimes From the Geometric Regularity of SST Observations

    OpenAIRE

    Ba, Sileye O.; Autret, Emmanuelle; Chapron, Bertrand; FABLET, Ronan

    2012-01-01

    In this letter, we evaluate to which extent the activity of ocean fronts can be retrieved from the geometric regularity of ocean tracer observations. Applied to sea surface temperature (SST), we propose a method for the characterization of this geometric regularity from curvature-based statistics along temperature level lines in front regions. To assess the effectiveness of the proposed descriptors, we used six years (from 2003 to 2008) of daily SST observations of the regions of Agulhas in t...

  6. Discretizing LTI Descriptor (Regular Differential Input Systems with Consistent Initial Conditions

    Directory of Open Access Journals (Sweden)

    Athanasios D. Karageorgos

    2010-01-01

    Full Text Available A technique for discretizing efficiently the solution of a Linear descriptor (regular differential input system with consistent initial conditions, and Time-Invariant coefficients (LTI is introduced and fully discussed. Additionally, an upper bound for the error ‖x¯(kT−x¯k‖ that derives from the procedure of discretization is also provided. Practically speaking, we are interested in such kind of systems, since they are inherent in many physical, economical and engineering phenomena.

  7. Enhanced approach to PD control design for linear time-invariant descriptor systems

    Science.gov (United States)

    Filasová, Anna; Krokavec, Dušan

    2017-01-01

    Enhanced approaches to PD controller design, adjusted for linear time-invariant descriptor systems, are proposed in the paper. Presented in the sense of the second Lyapunov method, an associated structure of linear matrix inequalities is outlined to possess the regular closed-loop system dynamic properties. A simulation example, subject to the state and output PD control, demonstrates the effiectiveness of the proposed form of the design technique.

  8. Modeling the depuration rates of polychlorinated biphenyls in two mussel species with theoretical molecular descriptors

    Institute of Scientific and Technical Information of China (English)

    XU MingZhu; LIU XinHui; WANG Liang; WU Dan; SUN Tao; YANG ZhiFeng; CUI BaoShan

    2009-01-01

    Using theoretical molecular descriptors as well as partial least squares (PLS) regression,two quantitative structure-activity relationship (QSAR) models were developed for depuration rate constants (kd) of polychlorinated biphenyls (PCBs) in two species of mussels,Perna viridis and Dreissena polymorpha.Thecross-validated Q2cum (an indicator of fitting of goodness) values for the two models are 0.501 and 0.756,and the standard deviation (SO) is 0.084 and 0.076,respectively.The achievement of satisfactory Q2cumand low SD values indicates good predictive ability and precision of the two models.The significant descriptors governing Igkd include polarizability (a),molecular volume (/Mv),molecular weight (Mw),molecular surface area (S),and total energy (TE).The key descriptors in the models reflect that van der Waals interactions play a dominant role in the depuration of PCBs.The depuration of PCBs in the two mussel species may be mainly attributed to the biota-water phase partitioning processes.

  9. The development of a comprehensive headache diary--verbal descriptor scales.

    Science.gov (United States)

    Anciano, D

    1987-09-01

    A headache diary was developed to allow the ongoing assessment of subjective and behavioural components of headache pain. A modified version of Philips & Hunter's (1981) pain behaviour checklist which assesses three types of pain behaviour was incorporated for the latter. A scale based on pain descriptors was developed for the subjective component. This scale was factor analysed to reveal five aspects of headache pain, two reactive and three sensory. When the descriptors were scaled it was found that the amount of pain represented by some words was significantly greater in headache than non-headache subjects. Within each descriptor factor, the words do not appear to vary in intensity, with the exception of one reactive factor which appears to reflect overall evaluation of pain. Internal validity of the diary was investigated showing distinctive patterns of association between the subjective factors, pain behaviour, and pain intensity. External validity was assessed by the use of the diary in an intervention study and in delineating differences between migraine and tension headache groups.

  10. Application of quantum descriptors for predicting adsorption performance of starch and cyclodextrin adsorbents.

    Science.gov (United States)

    Okoli, Chukwunonso Peter; Guo, Qing Jun; Adewuyi, Gregory Olufemi

    2014-01-30

    Adsorption trend of aromatic compounds on epichlorohydrin (EPI), 1,6-hexamethylene diisocyanate (HDI), and 4,4-methylene diphenyl diisocyanate (MDI) cross-linked starch and cyclodextrin adsorbents were comparatively studied by density functional theorem (DFT) based interaction descriptors and batch adsorption studies. The DFT quantum chemical descriptors predicted adsorption trend of MDI adsorbents>HDI adsorbents>EPI adsorbents. The values of the fractional number of electrons transferred (ΔN) for all the studied adsorbent-adsorbate pair were negative, indicating that the adsorbents were electron donors in the studied adsorption interaction. The batch adsorption performance for the studied cross-linked adsorbents was in agreement with the DFT predictions. Energy gap, chemical hardness, and softness showed good linear correlation (R(2)=0.8,073 ± 0.2259) to the batch adsorption performance for most of the studied adsorbent-adsorbate pairs. The present study demonstrated that DFT quantum chemical parameters are suitable adsorption descriptors for predicting adsorption performance of cross-linked adsorbents. Copyright © 2013 Elsevier Ltd. All rights reserved.

  11. Modeling the depuration rates of polychlorinated biphenyls in two mussel species with theoretical molecular descriptors

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    Using theoretical molecular descriptors as well as partial least squares(PLS) regression,two quantitative structure-activity relationship(QSAR) models were developed for depuration rate constants(kd) of polychlorinated biphenyls(PCBs) in two species of mussels,Perna viridis and Dreissena polymorpha.The cross-validated Q2cum(an indicator of fitting of goodness) values for the two models are 0.501 and 0.756,and the standard deviation(SD) is 0.084 and 0.076,respectively.The achievement of satisfactory Q2cum and low SD values indicates good predictive ability and precision of the two models.The significant descriptors governing lgkd include polarizability(α),molecular volume(MV),molecular weight(Mw),molecular surface area(S),and total energy(TE).The key descriptors in the models reflect that van der Waals interactions play a dominant role in the depuration of PCBs.The depuration of PCBs in the two mussel species may be mainly attributed to the biota-water phase partitioning processes.

  12. Edge-SIFT: discriminative binary descriptor for scalable partial-duplicate mobile search.

    Science.gov (United States)

    Zhang, Shiliang; Tian, Qi; Lu, Ke; Huang, Qingming; Gao, Wen

    2013-07-01

    As the basis of large-scale partial duplicate visual search on mobile devices, image local descriptor is expected to be discriminative, efficient, and compact. Our study shows that the popularly used histogram-based descriptors, such as scale invariant feature transform (SIFT) are not optimal for this task. This is mainly because histogram representation is relatively expensive to compute on mobile platforms and loses significant spatial clues, which are important for improving discriminative power and matching near-duplicate image patches. To address these issues, we propose to extract a novel binary local descriptor named Edge-SIFT from the binary edge maps of scale- and orientation-normalized image patches. By preserving both locations and orientations of edges and compressing the sparse binary edge maps with a boosting strategy, the final Edge-SIFT shows strong discriminative power with compact representation. Furthermore, we propose a fast similarity measurement and an indexing framework with flexible online verification. Hence, the Edge-SIFT allows an accurate and efficient image search and is ideal for computation sensitive scenarios such as a mobile image search. Experiments on a large-scale dataset manifest that the Edge-SIFT shows superior retrieval accuracy to Oriented BRIEF (ORB) and is superior to SIFT in the aspects of retrieval precision, efficiency, compactness, and transmission cost.

  13. Cations in Octahedral Sites: A Descriptor for Oxygen Electrocatalysis on Transition-Metal Spinels

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Chao; Feng, Zhenxing; Scherer, Günther G.; Barber, James; Shao-Horn, Yang; Xu, Zhichuan J. (Nanyang); (ICL); (Oregon State U.); (TUM-CREATE); (MIT)

    2017-04-10

    Exploring efficient and low-cost electrocatalysts for the oxygen-reduction reaction (ORR) and oxygen-evolution reaction (OER) is critical for developing renewable energy technologies such as fuel cells, metal–air batteries, and water electrolyzers. A rational design of a catalyst can be guided by identifying descriptors that determine its activity. Here, a descriptor study on the ORR/OER of spinel oxides is presented. With a series of MnCo2O4, the Mn in octahedral sites is identified as an active site. This finding is then applied to successfully explain the ORR/OER activities of other transition-metal spinels, including MnxCo3-xO4 (x = 2, 2.5, 3), LixMn2O4 (x = 0.7, 1), XCo2O4 (X = Co, Ni, Zn), and XFe2O4 (X = Mn, Co, Ni). A general principle is concluded that the eg occupancy of the active cation in the octahedral site is the activity descriptor for the ORR/OER of spinels, consolidating the role of electron orbital filling in metal oxide catalysis.

  14. A novel 3D shape descriptor for automatic retrieval of anatomical structures from medical images

    Science.gov (United States)

    Nunes, Fátima L. S.; Bergamasco, Leila C. C.; Delmondes, Pedro H.; Valverde, Miguel A. G.; Jackowski, Marcel P.

    2017-03-01

    Content-based image retrieval (CBIR) aims at retrieving from a database objects that are similar to an object provided by a query, by taking into consideration a set of extracted features. While CBIR has been widely applied in the two-dimensional image domain, the retrieval of3D objects from medical image datasets using CBIR remains to be explored. In this context, the development of descriptors that can capture information specific to organs or structures is desirable. In this work, we focus on the retrieval of two anatomical structures commonly imaged by Magnetic Resonance Imaging (MRI) and Computed Tomography (CT) techniques, the left ventricle of the heart and blood vessels. Towards this aim, we developed the Area-Distance Local Descriptor (ADLD), a novel 3D local shape descriptor that employs mesh geometry information, namely facet area and distance from centroid to surface, to identify shape changes. Because ADLD only considers surface meshes extracted from volumetric medical images, it substantially diminishes the amount of data to be analyzed. A 90% precision rate was obtained when retrieving both convex (left ventricle) and non-convex structures (blood vessels), allowing for detection of abnormalities associated with changes in shape. Thus, ADLD has the potential to aid in the diagnosis of a wide range of vascular and cardiac diseases.

  15. BENCHMARK EVALUATION OF HOG DESCRIPTORS AS FEATURES FOR CLASSIFICATION OF TRAFFIC SIGNS

    Directory of Open Access Journals (Sweden)

    Hasan Fleyeh

    2013-12-01

    Full Text Available The purpose of this paper is to analyze the performance of the Histograms of Oriented Gradients (HOG as descriptors for traffic signs recognition. The test dataset consists of speed limit traffic signs because of their high inter-class similarities. HOG features of speed limit signs, which were extracted from different traffic scenes, were computed and a Gentle AdaBoost classifier was invoked to evaluate the different features. The performance of HOG was tested with a dataset consisting of 1727 Swedish speed signs images. Different numbers of HOG features per descriptor, ranging from 36 features up 396 features, were computed for each traffic sign in the benchmark testing. The results show that HOG features perform high classification rate as the Gentle AdaBoost classification rate was 99.42%, and they are suitable to real time traffic sign recognition. However, it is found that changing the number of orientation bins has insignificant effect on the classification rate. In addition to this, HOG descriptors are not robust with respect to sign orientation.

  16. Distinctive Order Based Self-Similarity descriptor for multi-sensor remote sensing image matching

    Science.gov (United States)

    Sedaghat, Amin; Ebadi, Hamid

    2015-10-01

    Robust, well-distributed and accurate feature matching in multi-sensor remote sensing image is a difficult task duo to significant geometric and illumination differences. In this paper, a robust and effective image matching approach is presented for multi-sensor remote sensing images. The proposed approach consists of three main steps. In the first step, UR-SIFT (Uniform robust scale invariant feature transform) algorithm is applied for uniform and dense local feature extraction. In the second step, a novel descriptor namely Distinctive Order Based Self Similarity descriptor, DOBSS descriptor, is computed for each extracted feature. Finally, a cross matching process followed by a consistency check in the projective transformation model is performed for feature correspondence and mismatch elimination. The proposed method was successfully applied for matching various multi-sensor satellite images as: ETM+, SPOT 4, SPOT 5, ASTER, IRS, SPOT 6, QuickBird, GeoEye and Worldview sensors, and the results demonstrate its robustness and capability compared to common image matching techniques such as SIFT, PIIFD, GLOH, LIOP and LSS.

  17. Performance of Global-Appearance Descriptors in Map Building and Localization Using Omnidirectional Vision

    Directory of Open Access Journals (Sweden)

    Luis Payá

    2014-02-01

    Full Text Available Map building and localization are two crucial abilities that autonomous robots must develop. Vision sensors have become a widespread option to solve these problems. When using this kind of sensors, the robot must extract the necessary information from the scenes to build a representation of the environment where it has to move and to estimate its position and orientation with robustness. The techniques based on the global appearance of the scenes constitute one of the possible approaches to extract this information. They consist in representing each scene using only one descriptor which gathers global information from the scene. These techniques present some advantages comparing to other classical descriptors, based on the extraction of local features. However, it is important a good configuration of the parameters to reach a compromise between computational cost and accuracy. In this paper we make an exhaustive comparison among some global appearance descriptors to solve the mapping and localization problem. With this aim, we make use of several image sets captured in indoor environments under realistic working conditions. The datasets have been collected using an omnidirectional vision sensor mounted on the robot.

  18. Estimating VDT Mental Fatigue Using Multichannel Linear Descriptors and KPCA-HMM

    Directory of Open Access Journals (Sweden)

    Yi Ouyang

    2008-04-01

    Full Text Available The impacts of prolonged visual display terminal (VDT work on central nervous system and autonomic nervous system are observed and analyzed based on electroencephalogram (EEG and heart rate variability (HRV. Power spectral indices of HRV, the P300 components based on visual oddball task, and multichannel linear descriptors of EEG are combined to estimate the change of mental fatigue. The results show that long-term VDT work induces the mental fatigue. The power spectral of HRV, the P300 components, and multichannel linear descriptors of EEG are correlated with mental fatigue level. The cognitive information processing would come down after long-term VDT work. Moreover, the multichannel linear descriptors of EEG can effectively reflect the changes of θ, α, and β waves and may be used as the indices of the mental fatigue level. The kernel principal component analysis (KPCA and hidden Markov model (HMM are combined to differentiate two mental fatigue states. The investigation suggests that the joint KPCA-HMM method can effectively reduce the dimensions of the feature vectors, accelerate the classification speed, and improve the accuracy of mental fatigue to achieve the maximum 88%. Hence KPCA-HMM could be a promising model for the estimation of mental fatigue.

  19. Estimating VDT Mental Fatigue Using Multichannel Linear Descriptors and KPCA-HMM

    Science.gov (United States)

    Zhang, Chong; Zheng, Chongxun; Yu, Xiaolin; Ouyang, Yi

    2008-12-01

    The impacts of prolonged visual display terminal (VDT) work on central nervous system and autonomic nervous system are observed and analyzed based on electroencephalogram (EEG) and heart rate variability (HRV). Power spectral indices of HRV, the P300 components based on visual oddball task, and multichannel linear descriptors of EEG are combined to estimate the change of mental fatigue. The results show that long-term VDT work induces the mental fatigue. The power spectral of HRV, the P300 components, and multichannel linear descriptors of EEG are correlated with mental fatigue level. The cognitive information processing would come down after long-term VDT work. Moreover, the multichannel linear descriptors of EEG can effectively reflect the changes of θ, α, and β waves and may be used as the indices of the mental fatigue level. The kernel principal component analysis (KPCA) and hidden Markov model (HMM) are combined to differentiate two mental fatigue states. The investigation suggests that the joint KPCA-HMM method can effectively reduce the dimensions of the feature vectors, accelerate the classification speed, and improve the accuracy of mental fatigue to achieve the maximum 88%. Hence KPCA-HMM could be a promising model for the estimation of mental fatigue.

  20. QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors.

    Science.gov (United States)

    Speck-Planche, Alejandro; Kleandrova, Valeria V; Rojas-Vargas, Julio A

    2011-11-01

    The increasing resistance of several phytopathogenic fungal species to the existing agrochemical fungicides has alarmed to the worldwide scientific community. There is no available methodology to predict in an efficient way if a new fungicide will have resistance risk due to fungal species which cause considerable crop losses. In an attempt to overcome this problem, a multi-resistance risk QSAR model, based on substructural descriptors was developed from a heterogeneous database of compounds. The purpose of this model is the classification, design, and prediction of agrochemical fungicides according to resistance risk categories. The QSAR model classified correctly 85.11% of the fungicides and the 85.07% of the inactive compounds in the training series, for an accuracy of 85.08%. In the prediction series, the percentages of correct classification were 85.71 and 86.55% for fungicides and inactive compounds, respectively, with an accuracy of 86.39%. Some fragments were extracted and their quantitative contributions to the fungicidal activity were calculated taking into consideration the different resistance risk categories for agrochemical fungicides. In the same way, some fragments present in molecules with fungicidal activity and with negative contributions were analyzed like structural alerts responsible of resistance risk.

  1. Flushing time as a descriptor for heavily modified water bodies classification and management: application to the Huelva Harbour.

    Science.gov (United States)

    Sámano, María Luisa; Bárcena, Javier F; García, Andrés; Gómez, Aina G; Álvarez, César; Revilla, José Antonio

    2012-09-30

    Since the flushing time is a physical descriptor used to distinguish between different types of heavily modified water bodies (HMWB), the establishment of a methodology for its calculation becomes important. In order to achieve this task, a methodological procedure involving the tide mean value and variable river flow values is proposed. The hydrodynamics were assessed using a two-dimensional model which integrates the depth-averaged mass and momentum equations in the time and space domains and includes a wet-dry point treatment method. The hydrodynamic model calibration and validation were performed on the basis of tidal gauge and velocity current measurements. A reasonable agreement with the field measurements of water elevation and velocity were achieved. On the other hand, a two-dimensional mathematical model, which solves the depth-averaged advection-diffusion equation, was properly calibrated and used to evaluate the behaviour of a conservative tracer within a water body. The transport model calibration was developed according to the field survey data carried out during late spring when the rivers flows are low. This study allowed the flushing time estimation under four scenarios showing that only the estuarine mouth presents a high renewal rate because the current velocities are higher. For heavy rain periods, a flushing time decrease was observed as river flows modify the circulation in the main channel. Neglecting the river forcing was found to be valid for the dry period.

  2. Surface Acidity as Descriptor of Catalytic Activity for Oxygen Evolution Reaction in Li-O2 Battery.

    Science.gov (United States)

    Zhu, Jinzhen; Wang, Fan; Wang, Beizhou; Wang, Youwei; Liu, Jianjun; Zhang, Wenqing; Wen, Zhaoyin

    2015-10-28

    Unraveling the descriptor of catalytic activity, which is related to physical properties of catalysts, is a major objective of catalysis research. In the present study, the first-principles calculations based on interfacial model were performed to study the oxygen evolution reaction mechanism of Li2O2 supported on active surfaces of transition-metal compounds (TMC: oxides, carbides, and nitrides). Our studies indicate that the O2 evolution and Li(+) desorption energies show linear and volcano relationships with surface acidity of catalysts, respectively. Therefore, the charging voltage and desorption energies of Li(+) and O2 over TMC could correlate with their corresponding surface acidity. It is found that certain materials with an appropriate surface acidity can achieve the high catalytic activity in reducing charging voltage and activation barrier of rate-determinant step. According to this correlation, CoO should have as active catalysis as Co3O4 in reducing charging overpotential, which is further confirmed by our comparative experimental studies. Co3O4, Mo2C, TiC, and TiN are predicted to have a relatively high catalytic activity, which is consistent with the previous experiments. The present study enables the rational design of catalysts with greater activity for charging reactions of Li-O2 battery.

  3. Euclidian embeddings of periodic nets: definition of a topologically induced complete set of geometric descriptors for crystal structures.

    Science.gov (United States)

    Eon, Jean-Guillaume

    2011-01-01

    Crystal-structure topologies, represented by periodic nets, are described by labelled quotient graphs (or voltage graphs). Because the edge space of a finite graph is the direct sum of its cycle and co-cycle spaces, a Euclidian representation of the derived periodic net is provided by mapping a basis of the cycle and co-cycle spaces to a set of real vectors. The mapping is consistent if every cycle of the basis is mapped on its own net voltage. The sum of all outgoing edges at every vertex may be chosen as a generating set of the co-cycle space. The embedding maps the cycle space onto the lattice L. By analogy, the concept of the co-lattice L* is defined as the image of the generators of the co-cycle space; a co-lattice vector is proportional to the distance vector between an atom and the centre of gravity of its neighbours. The pair (L, L*) forms a complete geometric descriptor of the embedding, generalizing the concept of barycentric embedding. An algebraic expression permits the direct calculation of fractional coordinates. Non-zero co-lattice vectors allow nets with collisions, displacive transitions etc. to be dealt with. The method applies to nets of any periodicity and dimension, be they crystallographic nets or not. Examples are analyzed: α-cristobalite, the seven unstable 3-periodic minimal nets etc.

  4. Pointwise completeness and pointwise degeneracy of positive fractional descriptor continuous-time linear systems with regular pencils

    Directory of Open Access Journals (Sweden)

    Kaczorek Tadeusz

    2015-06-01

    Full Text Available Pointwise completeness and pointwise degeneracy of positive fractional descriptor continuous-time linear systems with regular pencils are addressed. Conditions for pointwise completeness and pointwise degeneracy of the systems are established and illustrated by an example.

  5. Modeling complex metabolic reactions, ecological systems, and financial and legal networks with MIANN models based on Markov-Wiener node descriptors.

    Science.gov (United States)

    Duardo-Sánchez, Aliuska; Munteanu, Cristian R; Riera-Fernández, Pablo; López-Díaz, Antonio; Pazos, Alejandro; González-Díaz, Humberto

    2014-01-27

    The use of numerical parameters in Complex Network analysis is expanding to new fields of application. At a molecular level, we can use them to describe the molecular structure of chemical entities, protein interactions, or metabolic networks. However, the applications are not restricted to the world of molecules and can be extended to the study of macroscopic nonliving systems, organisms, or even legal or social networks. On the other hand, the development of the field of Artificial Intelligence has led to the formulation of computational algorithms whose design is based on the structure and functioning of networks of biological neurons. These algorithms, called Artificial Neural Networks (ANNs), can be useful for the study of complex networks, since the numerical parameters that encode information of the network (for example centralities/node descriptors) can be used as inputs for the ANNs. The Wiener index (W) is a graph invariant widely used in chemoinformatics to quantify the molecular structure of drugs and to study complex networks. In this work, we explore for the first time the possibility of using Markov chains to calculate analogues of node distance numbers/W to describe complex networks from the point of view of their nodes. These parameters are called Markov-Wiener node descriptors of order k(th) (W(k)). Please, note that these descriptors are not related to Markov-Wiener stochastic processes. Here, we calculated the W(k)(i) values for a very high number of nodes (>100,000) in more than 100 different complex networks using the software MI-NODES. These networks were grouped according to the field of application. Molecular networks include the Metabolic Reaction Networks (MRNs) of 40 different organisms. In addition, we analyzed other biological and legal and social networks. These include the Interaction Web Database Biological Networks (IWDBNs), with 75 food webs or ecological systems and the Spanish Financial Law Network (SFLN). The calculated W

  6. Minimum energy control of descriptor discrete-time linear systems by the use of Weierstrass-Kronecker decomposition

    Directory of Open Access Journals (Sweden)

    Kaczorek Tadeusz

    2016-06-01

    Full Text Available The minimum energy control problem for the descriptor discrete-time linear systems by the use of Weierstrass-Kronecker decomposition is formulated and solved. Necessary and sufficient conditions for the reachability of descriptor discrete-time linear systems are given. A procedure for computation of optimal input and a minimal value of the performance index is proposed and illustrated by a numerical example.

  7. Breast Imaging Reporting and Data System (BI-RADS) breast composition descriptors: Automated measurement development for full field digital mammography

    OpenAIRE

    Fowler, E. E.; Sellers, T.A.; Lu, B.; Heine, J.J.

    2013-01-01

    Purpose: The Breast Imaging Reporting and Data System (BI-RADS) breast composition descriptors are used for standardized mammographic reporting and are assessed visually. This reporting is clinically relevant because breast composition can impact mammographic sensitivity and is a breast cancer risk factor. New techniques are presented and evaluated for generating automated BI-RADS breast composition descriptors using both raw and calibrated full field digital mammography (FFDM) image data.

  8. A quantitative structure–activity relationship (QSAR) study of peptide drugs based on a new descriptor of amino acids

    OpenAIRE

    Tong Jian-Bo; Chang Jia; Liu Shu-Ling; Bai Min

    2015-01-01

    Quantitative structure-activity relationships (QSAR) approach is used for finding the relationship between molecular structures and the activity of peptide drugs. In this work, stepwise multiple regression, was employed to select optimal subset of descriptors that have significant contribution to the drug activity of 21 oxytocin analogues, 48 bitter tasting threshold, and 58 angiotensin-converting enzyme inhibitors. A new set of descriptor, SVWGM, was used ...

  9. QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations.

    Science.gov (United States)

    Zhang, Jianying; Chen, Gangling; Gong, Xuedong

    2017-06-01

    The quantitative structure-property relationship (QSPR) methodology was applied to describe and seek the relationship between the structures and energetic properties (and sensitivity) for some common energy compounds. An extended series of structural and energetic descriptors was obtained with density functional theory (DFT) B3LYP and semi-empirical PM3 approaches. Results indicate that QSPR model constructed using quantum descriptors can be applied to verify the confidence of calculation results compared with experimental data. It can be extended to predict the properties of similar compounds.

  10. Using probabilistic model as feature descriptor on a smartphone device for autonomous navigation of unmanned ground vehicles

    Science.gov (United States)

    Desai, Alok; Lee, Dah-Jye

    2013-12-01

    There has been significant research on the development of feature descriptors in the past few years. Most of them do not emphasize real-time applications. This paper presents the development of an affine invariant feature descriptor for low resource applications such as UAV and UGV that are equipped with an embedded system with a small microprocessor, a field programmable gate array (FPGA), or a smart phone device. UAV and UGV have proven suitable for many promising applications such as unknown environment exploration, search and rescue operations. These applications required on board image processing for obstacle detection, avoidance and navigation. All these real-time vision applications require a camera to grab images and match features using a feature descriptor. A good feature descriptor will uniquely describe a feature point thus allowing it to be correctly identified and matched with its corresponding feature point in another image. A few feature description algorithms are available for a resource limited system. They either require too much of the device's resource or too much simplification on the algorithm, which results in reduction in performance. This research is aimed at meeting the needs of these systems without sacrificing accuracy. This paper introduces a new feature descriptor called PRObabilistic model (PRO) for UGV navigation applications. It is a compact and efficient binary descriptor that is hardware-friendly and easy for implementation.

  11. Robust stabilization of linear descriptor systems. Quadratic stabilization approach of equivalent systems; Descriptor system no robust anteika. Toka system ni taisuru 2 ji anteika kara no approach

    Energy Technology Data Exchange (ETDEWEB)

    Uezato, E. [Ryukyu Univ., Nishihara, Okinawa (Japan)] Ikeda, M. [Osaka Univ., Suita (Japan)] Toyama, R. [Kobe Univ. (Japan)

    1998-11-30

    This paper presents two sufficient conditions as linear and bilinear matrix conditions for a system with polytopic uncertainties to be robustly stabilizable by an approach of quadratic stabilization of equivalent systems as regards closed system and robust stabilization. For the purpose, two systems are assumed which are equivalent concerning closed loop system and robust stabilization and contains no uncertainty in the coefficient matrix of the differential of descriptor variables. The robust stability conditions for the original system are obtained by deriving quadratic stabilization conditions of the equivalent systems because the original closed system is robustly stable if those equivalent systems are quadratically stable. Robust stabilizability conditions for a system with polytopic uncertainties in the coefficient matrix are given in terms of linear and bilinear matrix inequalities. In addition, an algorithm based on the idea of the homotopy method is proposed to solve the bilinear matrix inequality. 13 refs., 1 fig.

  12. On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fayet, Guillaume [Laboratoire d' Electrochimie et Chimie Analytique, CNRS UMR-7575, Ecole Nationale Superieure de Chimie de Paris, 11 rue P. et M. Curie, 75231 Paris Cedex 05 (France); Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Rotureau, Patricia, E-mail: patricia.rotureau@ineris.fr [Institut National de l' Environnement Industriel et des Risques (INERIS), Parc Technologique Alata, BP2, 60550 Verneuil-en-Halatte (France); Joubert, Laurent; Adamo, Carlo [Laboratoire d' Electrochimie et Chimie Analytique, CNRS UMR-7575, Ecole Nationale Superieure de Chimie de Paris, 11 rue P. et M. Curie, 75231 Paris Cedex 05 (France)

    2009-11-15

    This work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods. The data set consists of 22 nitroaromatic compounds of known decomposition enthalpy (taken as a macroscopic property related to explosibility) obtained from differential scanning calorimetry. Geometric, electronic and energetic descriptors have been selected and computed using density functional theory (DFT) calculation to describe the 22 molecules. First approach consisted in looking at their linear correlations with the experimental decomposition enthalpy. Molecular weight, electrophilicity index, electron affinity and oxygen balance appeared as the most correlated descriptors (respectively R{sup 2} = 0.76, 0.75, 0.71 and 0.64). Then multilinear regression was computed with these descriptors. The obtained model is a six-parameter equation containing descriptors all issued from quantum chemical calculations. The prediction is satisfactory with a correlation coefficient R{sup 2} of 0.91 and a predictivity coefficient R{sub cv}{sup 2} of 0.84 using a cross validation method.

  13. Calculator calculus

    CERN Document Server

    McCarty, George

    1982-01-01

    How THIS BOOK DIFFERS This book is about the calculus. What distinguishes it, however, from other books is that it uses the pocket calculator to illustrate the theory. A computation that requires hours of labor when done by hand with tables is quite inappropriate as an example or exercise in a beginning calculus course. But that same computation can become a delicate illustration of the theory when the student does it in seconds on his calculator. t Furthermore, the student's own personal involvement and easy accomplishment give hi~ reassurance and en­ couragement. The machine is like a microscope, and its magnification is a hundred millionfold. We shall be interested in limits, and no stage of numerical approximation proves anything about the limit. However, the derivative of fex) = 67.SgX, for instance, acquires real meaning when a student first appreciates its values as numbers, as limits of 10 100 1000 t A quick example is 1.1 , 1.01 , 1.001 , •••• Another example is t = 0.1, 0.01, in the functio...

  14. Toward a No-Reference Image Quality Assessment Using Statistics of Perceptual Color Descriptors.

    Science.gov (United States)

    Lee, Dohyoung; Plataniotis, Konstantinos N

    2016-08-01

    Analysis of the statistical properties of natural images has played a vital role in the design of no-reference (NR) image quality assessment (IQA) techniques. In this paper, we propose parametric models describing the general characteristics of chromatic data in natural images. They provide informative cues for quantifying visual discomfort caused by the presence of chromatic image distortions. The established models capture the correlation of chromatic data between spatially adjacent pixels by means of color invariance descriptors. The use of color invariance descriptors is inspired by their relevance to visual perception, since they provide less sensitive descriptions of image scenes against viewing geometry and illumination variations than luminances. In order to approximate the visual quality perception of chromatic distortions, we devise four parametric models derived from invariance descriptors representing independent aspects of color perception: 1) hue; 2) saturation; 3) opponent angle; and 4) spherical angle. The practical utility of the proposed models is examined by deploying them in our new general-purpose NR IQA metric. The metric initially estimates the parameters of the proposed chromatic models from an input image to constitute a collection of quality-aware features (QAF). Thereafter, a machine learning technique is applied to predict visual quality given a set of extracted QAFs. Experimentation performed on large-scale image databases demonstrates that the proposed metric correlates well with the provided subjective ratings of image quality over commonly encountered achromatic and chromatic distortions, indicating that it can be deployed on a wide variety of color image processing problems as a generalized IQA solution.

  15. Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor

    Directory of Open Access Journals (Sweden)

    MOHAMMAD H. FATEMI

    2011-07-01

    Full Text Available Quantitative structure–activity relationship (QSAR approaches were used to estimate the volume of distribution (Vd using an artificial neural network (ANN. The data set consisted of the volume of distribution of 129 pharmacologically important compounds, i.e., benzodiazepines, barbiturates, nonsteroidal anti-inflammatory drugs (NSAIDs, tricyclic anti-depressants and some antibiotics, such as betalactams, tetracyclines and quinolones. The descriptors, which were selected by stepwise variable selection methods, were: the Moriguchi octanol–water partition coefficient; the 3D-MoRSE-signal 30, weighted by atomic van der Waals volumes; the fragment-based polar surface area; the d COMMA2 value, weighted by atomic masses; the Geary autocorrelation, weighted by the atomic Sanderson electronegativities; the 3D-MoRSE – signal 02, weighted by atomic masses, and the Geary autocorrelation – lag 5, weighted by the atomic van der Waals volumes. These descriptors were used as inputs for developing multiple linear regressions (MLR and artificial neural network models as linear and non-linear feature mapping techniques, respectively. The standard errors in the estimation of Vd by the MLR model were: 0.104, 0.103 and 0.076 and for the ANN model: 0.029, 0.087 and 0.082 for the training, internal and external validation test, respectively. The robustness of these models were also evaluated by the leave-5-out cross validation procedure, that gives the statistics Q2 = 0.72 for the MLR model and Q2 = 0.82 for the ANN model. Moreover, the results of the Y-randomization test revealed that there were no chance correlations among the data matrix. In conclusion, the results of this study indicate the applicability of the estimation of the Vd value of drugs from their structural molecular descriptors. Furthermore, the statistics of the developed models indicate the superiority of the ANN over the MLR model.

  16. Practical Stability Analysis and Synthesis of Linear Descriptor Systems with Disturbances

    Institute of Scientific and Technical Information of China (English)

    Chun-Yu Yang; Xin Jing; Qing-Ling Zhang; Lin-Na Zhou

    2008-01-01

    This paper considers the problems of practical stability analysis and synthesis of linear descriptor systems subject to time-varying and norm-bounded exogenous disturbances. A sufficient condition for the systems to be regular, impulsive-free and practically stable is derived. Then the synthesis problem is addressed and a state feedback controller is designed. To deal with the computational issue, the conditions of the main results are converted into linear matrix inequality (LMI) feasibility problems. Furthermore, two optimization algorithms are formulated to improve the system performances. Finally, numerical examples are given to illustrate the obtained results.

  17. Neurodynamics-Based Robust Pole Assignment for High-Order Descriptor Systems.

    Science.gov (United States)

    Le, Xinyi; Wang, Jun

    2015-11-01

    In this paper, a neurodynamic optimization approach is proposed for synthesizing high-order descriptor linear systems with state feedback control via robust pole assignment. With a new robustness measure serving as the objective function, the robust eigenstructure assignment problem is formulated as a pseudoconvex optimization problem. A neurodynamic optimization approach is applied and shown to be capable of maximizing the robust stability margin for high-order singular systems with guaranteed optimality and exact pole assignment. Two numerical examples and vehicle vibration control application are discussed to substantiate the efficacy of the proposed approach.

  18. Descriptor Fingerprints and Their Application to Red Wine Clustering and Discrimination

    Science.gov (United States)

    Bangov, I. P.; Moskovkina, M.; Stojanov, B. P.

    2017-03-01

    The investigation was performed to test the potentials of the fingerprint clustering algorithm for a set of 1599 red wines in relation to some wine properties, comprised in the notion "wine quality". We have obtained a distribution of the wines into different clusters as a result. Each cluster was composed of wine-objects with similar values of laboratory parameters and with a wine quality certificate. A correlation between the. quality of wines (a sensory taste factor) and the phisicochemical descriptors (laboratory analytical test results data) was observed and analyzed.

  19. Observer-based passive control for descriptor systems with time-delay

    Institute of Scientific and Technical Information of China (English)

    Li Qin; Zhang Qingling; Zhang Yanjuan; An Yichun

    2009-01-01

    This article is concerned with the problem of observer-based passive control for descriptor systems with time delay. Sufficient conditions are first presented for the closed loop systems to be admissible and passive with dissipation ηin the case of that the time delay is known, and two kinds of methods are given to design the expected observer. Then, the case of that the time delay is unknown or uncertain is discussed. The observer-based control gains could be obtained from the solutions of linear matrix inequalities (LMIs). Simulation examples are given to show the effectiveness of the designed methods.

  20. Non-fragile observer-based passive control for descriptor systems with time-delay

    Institute of Scientific and Technical Information of China (English)

    QinLI; Qingling ZHANG; Jichun WANG

    2009-01-01

    This paper investigates the problem of non-fragile observer-based passive control for descriptor systems with time-delay.The perturbations in both the control gain and observer gain of the observer-based controller are considered.For the cases of the additive perturbations and multiplicative perturbations,sufficient conditions are given such that the closed-loop systems are admissible and passive with dissipation 77.The observer-based controller gains could be obtained from the solutions of linear matrix inequalities (LMIs).Moreover,the maximum dissipation of the system is provided.Simulation examples are given to show the effectiveness of the deign methods.

  1. New descriptors of T-wave morphology are independent of heart rate

    DEFF Research Database (Denmark)

    Andersen, Mads Peter; Xue, Joel Q; Graff, Claus;

    2008-01-01

    by means of analysis of covariance. The results showed clear heart rate dependence for the QT interval (R(2) = 0.53-0.57) and a moderate degree of heart rate dependence for the basic morphology parameters (amplitude, area, and others) (R(2) = 0.17-0.42). Both the advanced T-wave descriptors (asymmetry......, flatness, and others), ToTe intervals and TpTe intervals, were practically independent of heart rate (R(2) = 0-0.08), making heart rate correction unnecessary for these parameters....

  2. Harmonization of sound insulation descriptors and classification schemes in Europe: COST Action TU0901

    DEFF Research Database (Denmark)

    Rasmussen, Birgit

    of the inhabitants and the society. References [1] "Sound insulation between dwellings – Descriptors in building regulations in Europe" by Birgit Rasmussen & Jens Holger Rindel. Applied Acoustics, 2010, 71(3), 171-180. http://dx.doi.org/10.1016/j.apacoust.2009.05.002 [2] "Sound insulation between dwellings...... – Requirements in building regulations in Europe" by Birgit Rasmussen. Applied Acoustics, 2010, 71(4), 373-385. http://dx.doi.org/10.1016/j.apacoust.2009.08.011 [3] "Sound insulation of residential housing – building codes and classification schemes in Europe" by Birgit Rasmussen. In: Crocker Malcolm J, Editor...

  3. A new positive real characterization and robust positive real control of descriptor systems

    Institute of Scientific and Technical Information of China (English)

    Hanyong SHAO; Chunbo FENG

    2005-01-01

    This paper investigates the positive real control problem for uncertain descriptor systems.The parametric uncertainty is assumed to be norm bounded.Firstly,for the nominal system,a new positive real characterization is given,which is expressed by a strict linear matrix inequality(LMI) without equality constraints.Secondly,for the uncertain system,necessary and sufficient conditions for the solvability of the positive real control problem are derived.Based on these conditioos a state feedback law is obtained,which renders the resultant closed-loop system robustly positive real.

  4. Discrimination Power of Polynomial-Based Descriptors for Graphs by Using Functional Matrices

    Science.gov (United States)

    Dehmer, Matthias; Emmert-Streib, Frank; Shi, Yongtang; Stefu, Monica; Tripathi, Shailesh

    2015-01-01

    In this paper, we study the discrimination power of graph measures that are based on graph-theoretical matrices. The paper generalizes the work of [M. Dehmer, M. Moosbrugger. Y. Shi, Encoding structural information uniquely with polynomial-based descriptors by employing the Randić matrix, Applied Mathematics and Computation, 268(2015), 164–168]. We demonstrate that by using the new functional matrix approach, exhaustively generated graphs can be discriminated more uniquely than shown in the mentioned previous work. PMID:26479495

  5. Global Descriptor Attributes Based Content Based Image Retrieval of Query Images

    Directory of Open Access Journals (Sweden)

    Jaykrishna Joshi

    2015-02-01

    Full Text Available The need for efficient content-based image retrieval system has increased hugely. Efficient and effective retrieval techniques of images are desired because of the explosive growth of digital images. Content based image retrieval (CBIR is a promising approach because of its automatic indexing retrieval based on their semantic features and visual appearance. In this proposed system we investigate method for describing the contents of images which characterizes images by global descriptor attributes, where global features are extracted to make system more efficient by using color features which are color expectancy, color variance, skewness and texture feature correlation.

  6. MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to The Discovery of Organic Flow Battery Electrolytes

    CERN Document Server

    Kim, Sung-Jin; Aspuru-Guzik, Alán

    2016-01-01

    We propose a multiple descriptor multiple kernel (MultiDK) method for efficient molecular discovery using machine learning. We show that the MultiDK method improves both the speed and the accuracy of molecular property prediction. We apply the method to the discovery of electrolyte molecules for aqueous redox flow batteries. Using \\emph{multiple-type - as opposed to single-type - descriptors}, more relevant features for machine learning can be obtained. Following the principle of the 'wisdom of the crowds', the combination of multiple-type descriptors significantly boosts prediction performance. Moreover, MultiDK can exploit irregularities between molecular structure and property relations better than the linear regression method by employing multiple kernels - more than one kernel functions for a set of the input descriptors. The multiple kernels consist of the Tanimoto similarity function and a linear kernel for a set of binary descriptors and a set of non-binary descriptors, respectively. Using MultiDK, we...

  7. Descriptors of natural thermal regimes in streams and their responsiveness to change in the Pacific Northwest of North America

    Science.gov (United States)

    Arismendi, Ivan; Johnson, Sherri L.; Dunham, Jason B.; Haggerty, Roy

    2013-01-01

    1. Temperature is a major driver of ecological processes in stream ecosystems, yet the dynamics of thermal regimes remain poorly described. Most work has focused on relatively simple descriptors that fail to capture the full range of conditions that characterise thermal regimes of streams across seasons or throughout the year. 2. To more completely describe thermal regimes, we developed several descriptors of magnitude, variability, frequency, duration and timing of thermal events throughout a year. We evaluated how these descriptors change over time using long-term (1979–2009), continuous temperature data from five relatively undisturbed cold-water streams in western Oregon, U.S.A. In addition to trends for each descriptor, we evaluated similarities among them, as well as patterns of spatial coherence, and temporal synchrony. 3. Using different groups of descriptors, we were able to more fully capture distinct aspects of the full range of variability in thermal regimes across space and time. A subset of descriptors showed both higher coherence and synchrony and, thus, an appropriate level of responsiveness to examine evidence of regional climatic influences on thermal regimes. Most notably, daily minimum values during winter–spring were the most responsive descriptors to potential climatic influences. 4. Overall, thermal regimes in streams we studied showed high frequency and low variability of cold temperatures during the cold-water period in winter and spring, and high frequency and high variability of warm temperatures during the warm-water period in summer and autumn. The cold and warm periods differed in the distribution of events with a higher frequency and longer duration of warm events in summer than cold events in winter. The cold period exhibited lower variability in the duration of events, but showed more variability in timing. 5. In conclusion, our results highlight the importance of a year-round perspective in identifying the most responsive

  8. UNA PROPUESTA FUNCIONAL Y TIPOLÓGICA DE DESCRIPTORES SINTÁCTICOS PARA EL MAPUDUNGUN A functional and typological proposal of syntactic descriptors for mapuche language

    Directory of Open Access Journals (Sweden)

    Rodrigo Becerra Parra

    2011-07-01

    Full Text Available En este artículo se analiza la pertinencia de los descriptores sintácticos en uso en la lengua mapuche con el fin de enfrentar teóricamente la postura que espera reflejar su organización particular, con aquella otra que valora situarla en el concierto mundial de las lenguas. En el marco de la “Gramática Funcional Tipológica” de Talmy Givón (1983-1995-2001, este trabajo reconoce la importancia de las propiedades formales y pragmáticas y de su interrelación para el estudio de la sintaxis. Así, junto con discutir la denominación “persona focal”, este estudio presenta un análisis formal e informativo de la lengua mapuche. Como parte del primero, se analizan las propiedades de la “persona focal”, en tanto que el segundo considera el estudio de un corpus de siete cuentos mapuches. Ambos muestran que la “persona focal o axial” cumple de forma sistemática con las propiedades de la categoría “sujeto”.In this article, the adequacy of syntactic descriptors used in mapuche language I discuss, in order to confront theoretically those who want to reflectits particular syntactic organization, and those who prefer to put it into universal parameters. Sustained in the “Functional Typological Grammar” of Talmy Givón (1983-1995-2001, this paper recognize the importance of formal and pragmatic properties --as well as their connection-- for the study of syntax. In this basis, in addition to the discussion about the concepts in use, an analysis of mapuche grammatical categories is presented. So, the formal and pragmatic properties of “focal person” in mapuche are analized, and a corpus based study realized over seven mapuche tales is presented. Both parts of the study show that mapuche “focal person” is completely congruent with the formal and pragmatic properties of “subject”.

  9. Specific D-Admissibility and Design Issues for Uncertain Descriptor Systems with Parametric Uncertainty in the Derivative Matrix

    Directory of Open Access Journals (Sweden)

    Chih-Peng Huang

    2016-01-01

    Full Text Available Stability analysis issues and controller synthesis for descriptor systems with parametric uncertainty in the derivative matrix are discussed in this paper. The proposed descriptor system can extend the system’s modeling extent of physical and engineering systems from the traditional state-space model. First, based on the extended D-stability definitions for the descriptor model, necessary and sufficient admissibility and D-admissibility conditions for the unforced nominal descriptor system are derived and formulated by compact forms with strict linear matrix inequality (LMI manner. In contrast, existing results need to involve nonstrict LMIs, which cannot be evaluated by current LMI solvers and need some extra treatments. Deducing from the obtained distinct results, the roust admissibility and D-admissibility of the descriptor system with uncertainties in both the derivative matrix and the system’s matrices thus can be coped. Furthermore, by involving a proportional and derivative state feedback (PDSF control law, we further address the controller design for the resulting closed-loop systems. Since all the proposed criteria are explicitly expressed in terms of the strict LMIs, we can use applicable LMI solvers for evaluating the feasible solutions. Finally, the efficiency and practicability of the proposed approach are demonstrated by two illustrative examples.

  10. Is conformation a fundamental descriptor in QSAR? A case for halogenated anesthetics

    Science.gov (United States)

    Guimarães, Maria C; Duarte, Mariene H; Silla, Josué M

    2016-01-01

    Summary An intriguing question in 3D-QSAR lies on which conformation(s) to use when generating molecular descriptors (MD) for correlation with bioactivity values. This is not a simple task because the bioactive conformation in molecule data sets is usually unknown and, therefore, optimized structures in a receptor-free environment are often used to generate the MD´s. In this case, a wrong conformational choice can cause misinterpretation of the QSAR model. The present computational work reports the conformational analysis of the volatile anesthetic isoflurane (2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane) in the gas phase and also in polar and nonpolar implicit and explicit solvents to show that stable minima (ruled by intramolecular interactions) do not necessarily coincide with the bioconformation (ruled by enzyme induced fit). Consequently, a QSAR model based on two-dimensional chemical structures was built and exhibited satisfactory modeling/prediction capability and interpretability, then suggesting that these 2D MD´s can be advantageous over some three-dimensional descriptors. PMID:27340468

  11. Discriminative boosted forest with convolutional neural network-based patch descriptor for object detection

    Science.gov (United States)

    Xiang, Tao; Li, Tao; Ye, Mao; Li, Xudong

    2016-01-01

    Object detection with intraclass variations is challenging. The existing methods have not achieved the optimal combinations of classifiers and features, especially features learned by convolutional neural networks (CNNs). To solve this problem, we propose an object-detection method based on improved random forest and local image patches represented by CNN features. First, we compute CNN-based patch descriptors for each sample by modified CNNs. Then, the random forest is built whose split functions are defined by patch selector and linear projection learned by linear support vector machine. To improve the classification accuracy, the split functions in each depth of the forest make up a local classifier, and all local classifiers are assembled in a layer-wise manner by a boosting algorithm. The main contributions of our approach are summarized as follows: (1) We propose a new local patch descriptor based on CNN features. (2) We define a patch-based split function which is optimized with maximum class-label purity and minimum classification error over the samples of the node. (3) Each local classifier is assembled by minimizing the global classification error. We evaluate the method on three well-known challenging datasets: TUD pedestrians, INRIA pedestrians, and UIUC cars. The experiments demonstrate that our method achieves state-of-the-art or competitive performance.

  12. BioGPS descriptors for rational engineering of enzyme promiscuity and structure based bioinformatic analysis.

    Directory of Open Access Journals (Sweden)

    Valerio Ferrario

    Full Text Available A new bioinformatic methodology was developed founded on the Unsupervised Pattern Cognition Analysis of GRID-based BioGPS descriptors (Global Positioning System in Biological Space. The procedure relies entirely on three-dimensional structure analysis of enzymes and does not stem from sequence or structure alignment. The BioGPS descriptors account for chemical, geometrical and physical-chemical features of enzymes and are able to describe comprehensively the active site of enzymes in terms of "pre-organized environment" able to stabilize the transition state of a given reaction. The efficiency of this new bioinformatic strategy was demonstrated by the consistent clustering of four different Ser hydrolases classes, which are characterized by the same active site organization but able to catalyze different reactions. The method was validated by considering, as a case study, the engineering of amidase activity into the scaffold of a lipase. The BioGPS tool predicted correctly the properties of lipase variants, as demonstrated by the projection of mutants inside the BioGPS "roadmap".

  13. Chemical and Molecular Descriptors for the Reactivity of Amines with CO{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Anita S.; Kitchin, John R.

    2012-10-24

    Amine-based solvents are likely to play an important role in CO{sub 2} capture applications in the future, and the identification of amines with superior performance will facilitate their use in CO{sub 2} capture. While some improvements in performance will be achieved through process modifications, modifying the CO{sub 2} capture performance of an amine also implies in part an ability to modify the reactions between the amine and CO{sub 2} through development of new functionalized amines. We present a computational study of trends in the reactions between CO{sub 2} and functionalized amines with a focus on identifying molecular descriptors that determine trends in reactivity. We examine the formation of bicarbonate and carbamate species on three classes of functionalized amines: alkylamines, alkanolamines, and fluorinated alkylamines including primary, secondary and tertiary amines in each class. These functional groups span electron-withdrawing to donating behavior, hydrogen-bonding, extent of functionalization, and proximity effects of the functional groups. Electron withdrawing groups tend to destabilize CO{sub 2} reaction products, whereas electron-donating groups tend to stabilize CO{sub 2} reaction products. Hydrogen bonding stabilizes CO{sub 2} reaction products. Electronic structure descriptors based on electronegativity were found to describe trends in the bicarbonate formation energy. A chemical correlation was observed between the carbamate formation energy and the carbamic acid formation energy. The local softness on the reacting N in the amine was found to partially explain trends carbamic acid formation energy.

  14. Efficient descriptor of histogram of salient edge orientation map for finger vein recognition.

    Science.gov (United States)

    Lu, Yu; Yoon, Sook; Xie, Shan Juan; Yang, Jucheng; Wang, Zhihui; Park, Dong Sun

    2014-07-10

    Finger vein images are rich in orientation and edge features. Inspired by the edge histogram descriptor proposed in MPEG-7, this paper presents an efficient orientation-based local descriptor, named histogram of salient edge orientation map (HSEOM). HSEOM is based on the fact that human vision is sensitive to edge features for image perception. For a given image, HSEOM first finds oriented edge maps according to predefined orientations using a well-known edge operator and obtains a salient edge orientation map by choosing an orientation with the maximum edge magnitude for each pixel. Then, subhistograms of the salient edge orientation map are generated from the nonoverlapping submaps and concatenated to build the final HSEOM. In the experiment of this paper, eight oriented edge maps were used to generate a salient edge orientation map for HSEOM construction. Experimental results on our available finger vein image database, MMCBNU_6000, show that the performance of HSEOM outperforms that of state-of-the-art orientation-based methods (e.g., Gabor filter, histogram of oriented gradients, and local directional code). Furthermore, the proposed HSEOM has advantages of low feature dimensionality and fast implementation for a real-time finger vein recognition system.

  15. Automatic Descriptor-Based Co-Registration of Frame Hyperspectral Data

    Directory of Open Access Journals (Sweden)

    Maria Vakalopoulou

    2014-04-01

    Full Text Available Frame hyperspectral sensors, in contrast to push-broom or line-scanning ones, produce hyperspectral datasets with, in general, better geometry but with unregistered spectral bands. Being acquired at different instances and due to platform motion and movements (UAVs, aircrafts, etc., every spectral band is displaced and acquired with a different geometry. The automatic and accurate registration of hyperspectral datasets from frame sensors remains a challenge. Powerful local feature descriptors when computed over the spectrum fail to extract enough correspondences and successfully complete the registration procedure. To this end, we propose a generic and automated framework which decomposes the problem and enables the efficient computation of a sufficient amount of accurate correspondences over the given spectrum, without using any ancillary data (e.g., from GPS/IMU. First, the spectral bands are divided in spectral groups according to their wavelength. The spectral borders of each group are not strict and their formulation allows certain overlaps. The spectral variance and proximity determine the applicability of every spectral band to act as a reference during the registration procedure. The proposed decomposition allows the descriptor and the robust estimation process to deliver numerous inliers. The search space of possible solutions has been effectively narrowed by sorting and selecting the optimal spectral bands which under an unsupervised manner can quickly recover hypercube’s geometry. The developed approach has been qualitatively and quantitatively evaluated with six different datasets obtained by frame sensors onboard aerial platforms and UAVs. Experimental results appear promising.

  16. Probing intramolecular interactions in arylselenides using a property descriptor based approach.

    Science.gov (United States)

    Roy, Dipankar; Patel, Chandan; Liebman, Joel F; Sunoj, Raghavan B

    2008-09-18

    Although a large volume of experimental evidence is available on the existence of intramolecular nonbonding interactions between chalcogen atoms in main group organometallic compounds, the primary focus has been on the contact distances involving the chalcogen atoms. The important class of intramolecular Se...X (where X is O, S, N) nonbonding interaction in a series of organoselenium compounds is quantified using a new scheme based on a molecular property descriptor. In the present study, we have employed the nucleus-independent chemical shift [NICS(0)] values, as a property descriptor to evaluate the strength of exocyclic nonbonding interactions in a series of aryl selenides. The ab initio MP2 as well as density functional theory methods have been used in conjunction with Dunning's cc-pVDZ basis set. The quantified values of Se...X nonbonding interactions are compared with other schemes based on thermochemical equations such as homodesmic and ortho-para methods. The changes in NICS(0) values at the aryl ring center are found to be sensitive to the strength of exocyclic Se...X interaction.

  17. Human Activity-Understanding: A Multilayer Approach Combining Body Movements and Contextual Descriptors Analysis

    Directory of Open Access Journals (Sweden)

    Consuelo Granata

    2015-07-01

    Full Text Available A deep understanding of human activity is key to successful human-robot interaction (HRI. The translation of sensed human behavioural signals/cues and context descriptors into an encoded human activity remains a challenge because of the complex nature of human actions. In this paper, we propose a multilayer framework for the understanding of human activity to be implemented in a mobile robot. It consists of a perception layer which exploits a D-RGB-based skeleton tracking output used to simulate a physical model of virtual human dynamics in order to compensate for the inaccuracy and inconsistency of the raw data. A multi-support vector machine (MSVM model trained with features describing the human motor coordination through temporal segments in combination with environment descriptors (object affordance is used to recognize each sub-activity (classification layer. The interpretation of sequences of classified elementary actions is based on discrete hidden Markov models (DHMMs (interpretation layer. The framework assessment was performed on the Cornell Activity Dataset (CAD-120 [1]. The performances of our method are comparable with those presented in [2] and clearly show the relevance of this model-based approach.

  18. Molecular Descriptors Family on Structure Activity Relationships 4. Molar Refraction of Cyclic Organophosphorus Compounds

    Directory of Open Access Journals (Sweden)

    Lorentz JÄNTSCHI

    2005-06-01

    Full Text Available The molecular descriptors family on structure activity relationships methodology was applied on ten cyclic organophosphorus compounds in order to predict theirs molar refraction. A number of 107692 significantly different MDF members enter into a multiple linear regression analysis. A pair of descriptors (lGDmSMt, lAmrfEt, which have the best performing ability in prediction of molar refraction of cyclic organophosphorus compounds, was found and a bi-varied MDF SAR model was built. After performing leave-one-out cross-validation, satisfactory result was obtained with cross-validation r2cv and r2 values of 0.9999 and 0.9999. The external validation of the bi-varied MDF SAR model and its ability in prediction of molar refraction of cyclic organophosphorus compounds is demonstrated by the results obtained in training vs. test experiment. The correlated correlation results proved us that the ability in prediction of molar refraction of cyclic organophosphorus compounds with bi-varied MDF SAR model is significantly better compared with the previous reported SAR (see pZ = 0.0 % from Steiger’s Z test. The results showed clearly that the molar refraction of cyclic organophosphorus compounds is almost of topological nature (99.99%, and is strongly dependent on atomic relative mass and atomic electronegativity.

  19. Reactivity Descriptors for the Activity of Molecular MN4 Catalysts for the Oxygen Reduction Reaction.

    Science.gov (United States)

    Zagal, José H; Koper, Marc T M

    2016-11-14

    Similarities are established between well-known reactivity descriptors of metal electrodes for their activity in the oxygen reduction reaction (ORR) and the reactivity of molecular catalysts, in particular macrocyclic MN4 metal complexes confined to electrode surfaces. We show that there is a correlation between the M(III) /M(II) redox potential of MN4 chelates and the M-O2 binding energies. Specifically, the binding energy of O2 (and other O species) follows the M(III) -OH/M(II) redox transition for MnN4 and FeN4 chelates. The ORR volcano plot for MN4 catalysts is similar to that for metal catalysts: catalysts on the weak binding side (mostly CoN4 chelates) yield mainly H2 O2 as the product, with an ORR onset potential independent of the pH value on the NHE scale (and therefore pH-dependent on the RHE scale); catalysts on the stronger binding side yield H2 O as the product with the expected pH-dependence on the NHE scale. The suggested descriptors also apply to heat-treated pyrolyzed MN4 catalysts. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  20. A Spherical Model Based Keypoint Descriptor and Matching Algorithm for Omnidirectional Images

    Directory of Open Access Journals (Sweden)

    Guofeng Tong

    2014-04-01

    Full Text Available Omnidirectional images generally have nonlinear distortion in radial direction. Unfortunately, traditional algorithms such as scale-invariant feature transform (SIFT and Descriptor-Nets (D-Nets do not work well in matching omnidirectional images just because they are incapable of dealing with the distortion. In order to solve this problem, a new voting algorithm is proposed based on the spherical model and the D-Nets algorithm. Because the spherical-based keypoint descriptor contains the distortion information of omnidirectional images, the proposed matching algorithm is invariant to distortion. Keypoint matching experiments are performed on three pairs of omnidirectional images, and comparison is made among the proposed algorithm, the SIFT and the D-Nets. The result shows that the proposed algorithm is more robust and more precise than the SIFT, and the D-Nets in matching omnidirectional images. Comparing with the SIFT and the D-Nets, the proposed algorithm has two main advantages: (a there are more real matching keypoints; (b the coverage range of the matching keypoints is wider, including the seriously distorted areas.

  1. Scene text recognition in mobile applications by character descriptor and structure configuration.

    Science.gov (United States)

    Yi, Chucai; Tian, Yingli

    2014-07-01

    Text characters and strings in natural scene can provide valuable information for many applications. Extracting text directly from natural scene images or videos is a challenging task because of diverse text patterns and variant background interferences. This paper proposes a method of scene text recognition from detected text regions. In text detection, our previously proposed algorithms are applied to obtain text regions from scene image. First, we design a discriminative character descriptor by combining several state-of-the-art feature detectors and descriptors. Second, we model character structure at each character class by designing stroke configuration maps. Our algorithm design is compatible with the application of scene text extraction in smart mobile devices. An Android-based demo system is developed to show the effectiveness of our proposed method on scene text information extraction from nearby objects. The demo system also provides us some insight into algorithm design and performance improvement of scene text extraction. The evaluation results on benchmark data sets demonstrate that our proposed scheme of text recognition is comparable with the best existing methods.

  2. Dissecting molecular descriptors into atomic contributions in density functional reactivity theory.

    Science.gov (United States)

    Rong, Chunying; Lu, Tian; Liu, Shubin

    2014-01-14

    Density functional reactivity theory (DFRT) employs the electron density of a molecule and its related quantities such as gradient and Laplacian to describe its structure and reactivity properties. Proper descriptions at both molecular (global) and atomic (local) levels are equally important and illuminating. In this work, we make use of Bader's zero-flux partition scheme and consider atomic contributions for a few global reactivity descriptors in DFRT, including the density-based quantification of steric effect and related indices. Earlier, we proved that these quantities are intrinsically correlated for atomic and molecular systems [S. B. Liu, J. Chem. Phys. 126, 191107 (2007); ibid. 126, 244103 (2007)]. In this work, a new basin-based integration algorithm has been implemented, whose reliability and effectiveness have been extensively examined. We also investigated a list of simple hydrocarbon systems and different scenarios of bonding processes, including stretching, bending, and rotating. Interesting changing patterns for the atomic and molecular values of these quantities have been revealed for different systems. This work not only confirms the strong correlation between these global reactivity descriptors for molecular systems, as theoretically proven earlier by us, it also provides new and unexpected changing patterns for their atomic values, which can be employed to understand the origin and nature of chemical phenomena.

  3. Evaluation of MPEG-7-Based Audio Descriptors for Animal Voice Recognition over Wireless Acoustic Sensor Networks.

    Science.gov (United States)

    Luque, Joaquín; Larios, Diego F; Personal, Enrique; Barbancho, Julio; León, Carlos

    2016-05-18

    Environmental audio monitoring is a huge area of interest for biologists all over the world. This is why some audio monitoring system have been proposed in the literature, which can be classified into two different approaches: acquirement and compression of all audio patterns in order to send them as raw data to a main server; or specific recognition systems based on audio patterns. The first approach presents the drawback of a high amount of information to be stored in a main server. Moreover, this information requires a considerable amount of effort to be analyzed. The second approach has the drawback of its lack of scalability when new patterns need to be detected. To overcome these limitations, this paper proposes an environmental Wireless Acoustic Sensor Network architecture focused on use of generic descriptors based on an MPEG-7 standard. These descriptors demonstrate it to be suitable to be used in the recognition of different patterns, allowing a high scalability. The proposed parameters have been tested to recognize different behaviors of two anuran species that live in Spanish natural parks; the Epidalea calamita and the Alytes obstetricans toads, demonstrating to have a high classification performance.

  4. Multi-resolution cell orientation congruence descriptors for epithelium segmentation in endometrial histology images.

    Science.gov (United States)

    Li, Guannan; Raza, Shan E Ahmed; Rajpoot, Nasir M

    2017-04-01

    It has been recently shown that recurrent miscarriage can be caused by abnormally high ratio of number of uterine natural killer (UNK) cells to the number of stromal cells in human female uterus lining. Due to high workload, the counting of UNK and stromal cells needs to be automated using computer algorithms. However, stromal cells are very similar in appearance to epithelial cells which must be excluded in the counting process. To exclude the epithelial cells from the counting process it is necessary to identify epithelial regions. There are two types of epithelial layers that can be encountered in the endometrium: luminal epithelium and glandular epithelium. To the best of our knowledge, there is no existing method that addresses the segmentation of both types of epithelium simultaneously in endometrial histology images. In this paper, we propose a multi-resolution Cell Orientation Congruence (COCo) descriptor which exploits the fact that neighbouring epithelial cells exhibit similarity in terms of their orientations. Our experimental results show that the proposed descriptors yield accurate results in simultaneously segmenting both luminal and glandular epithelium.

  5. A partial intensity invariant feature descriptor for multimodal retinal image registration.

    Science.gov (United States)

    Chen, Jian; Tian, Jie; Lee, Noah; Zheng, Jian; Smith, R Theodore; Laine, Andrew F

    2010-07-01

    Detection of vascular bifurcations is a challenging task in multimodal retinal image registration. Existing algorithms based on bifurcations usually fail in correctly aligning poor quality retinal image pairs. To solve this problem, we propose a novel highly distinctive local feature descriptor named partial intensity invariant feature descriptor (PIIFD) and describe a robust automatic retinal image registration framework named Harris-PIIFD. PIIFD is invariant to image rotation, partially invariant to image intensity, affine transformation, and viewpoint/perspective change. Our Harris-PIIFD framework consists of four steps. First, corner points are used as control point candidates instead of bifurcations since corner points are sufficient and uniformly distributed across the image domain. Second, PIIFDs are extracted for all corner points, and a bilateral matching technique is applied to identify corresponding PIIFDs matches between image pairs. Third, incorrect matches are removed and inaccurate matches are refined. Finally, an adaptive transformation is used to register the image pairs. PIIFD is so distinctive that it can be correctly identified even in nonvascular areas. When tested on 168 pairs of multimodal retinal images, the Harris-PIIFD far outperforms existing algorithms in terms of robustness, accuracy, and computational efficiency.

  6. Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles.

    Science.gov (United States)

    Toropova, Alla P; Toropov, Andrey A

    2017-06-05

    Skin sensitization (allergic contact dermatitis) is a widespread problem arising from the contact of chemicals with the skin. The detection of molecular features with undesired effect for skin is complex task owing to unclear biochemical mechanisms and unclearness of conditions of action of chemicals to skin. The development of computational methods for estimation of this endpoint in order to reduce animal testing is recommended (Cosmetics Directive EC regulation 1907/2006; EU Regulation, Regulation, 1223/2009). The CORAL software (http://www.insilico.eu/coral) gives good predictive models for the skin sensitization. Simplified molecular input-line entry system (SMILES) together with molecular graph are used to represent the molecular structure for these models. So-called hybrid optimal descriptors are used to establish quantitative structure-activity relationships (QSARs). The aim of this study is the estimation of the predictive potential of the hybrid descriptors. Three different distributions into the training (≈70%), calibration (≈15%), and validation (≈15%) sets are studied. QSAR for these three distributions are built up with using the Monte Carlo technique. The statistical characteristics of these models for external validation set are used as a measure of predictive potential of these models. The best model, according to the above criterion, is characterized by nvalidation=29, r(2)validation=0.8596, RMSEvalidation=0.489. Mechanistic interpretation and domain of applicability for these models are defined. Copyright © 2017 Elsevier B.V. All rights reserved.

  7. 2DPCA-SIFT:An Efficient Local Feature Descriptor%2DPCA-SIFT:一种有效的局部特征描述方法

    Institute of Scientific and Technical Information of China (English)

    颜雪军; 赵春霞; 袁夏

    2014-01-01

    PCA-SIFT (Principal component analysis - scale invariant feature transform)方法通过对归一化梯度向量进行PCA 降维,在保留特征不变性的同时,有效地降低了特征矢量的维数,从而提高了局部特征的匹配速度。但PCA-SIFT 中对本征向量空间的求解非常耗时,极大地限制了PCA-SIFT 的灵活性与应用范围。本文提出采用2DPCA 对梯度向量块进行降维的特征描述方法。该方法相比于PCA-SIFT,可以快速地求解本征空间。实验结果表明:2DPCA-SIFT 在多种图像变换匹配和图像检索实验中可以实现与PCA-SIFT相当的性能,并且从计算效率上看,2DPCA-SIFT具有更好的扩展性。%Principal component analysis - scale invariant feature transform (PCA-SIFT) applies principal components analysis (PCA) to the normalized gradient vector. It effectively reduces the dimension of feature representation and improves the matching speed while maintaining the descriptor0s invariance. However, PCA-SIFT needs an additional step of eigenspace computation which is time-consuming. This step greatly limits the flexibility and applications of PCA-SIFT. In this paper, we adopt the 2DPCA to reduce the descriptor0s dimension and build the descriptors. Compared to the PCA-SIFT, this method can finish the eigenspace calculation in real time. The experiments show that the proposed method can get competitive performance when compared to PCA-SIFT in different image matching and image retrieval applications, and can be easier to be expanded for its good computational efficiency.

  8. Advances in structural damage assessment using strain measurements and invariant shape descriptors

    Science.gov (United States)

    Patki, Amol Suhas

    to the area surrounding the damage, while damage in orthotropic materials tends to have more global repercussions. This calls for analysis of full-field strain distributions adding to the complexity of post-damage life estimation. This study explores shape descriptors used in the field of medical imagery, military targeting and biometric recognition for obtaining a qualitative and quantitative comparison between full-field strain data recorded from damaged composite panels using sophisticated experimental techniques. These descriptors are capable of decomposing images with 103 to 106 pixels into a feature vector with only a few hundred elements. This ability of shape descriptors to achieve enormous reduction in strain data, while providing unique representation, makes them a practical choice for the purpose of structural damage assessment. Consequently, it is relatively easy to statistically compare the shape descriptors of the full-field strain maps using similarity measures rather than the strain maps themselves. However, the wide range of geometric and design features in engineering components pose difficulties in the application of traditional shape description techniques. Thus a new shape descriptor is developed which is applicable to a wide range of specimen geometries. This work also illustrates how shape description techniques can be applied to full-field finite element model validations and updating.

  9. Using three-dimensional discrete spherical Fourier descriptors based on surface curvature voxels for pollen particle recognition

    Institute of Scientific and Technical Information of China (English)

    Xie Yong-Hua; Michael OhEigeartaigh

    2010-01-01

    This paper presents a new method for extract three-dimensional (3D) discrete spherical Fourier descriptors based on surface curvature voxeis for pollen particle recognition.In order to reduce the high amount of pollen information and noise disturbance,the geometric normalized curvature voxels with the principal curvedness are first extracted to represent the intrinsic pollen volumetric data.Then the curvature voxels are decomposed into radial and angular components with spherical harmonic transform in spherical coordinates.Finally the 3D discrete Fourier transform is applied to the decomposed curvature voxels to obtain the 3D spherical Fourier descriptors for pollen recognition.Experimental results show that the presented descriptors are invariant to different pollen particle geometric transformations,such as pose change and spatial rotation,and can obtain high recognition accuracy and speed simultaneously.

  10. Prediction of gas chromatographic retention times of polychlorinated biphenyls by mono-dimensional molecular descriptors and multivariate techniques

    Energy Technology Data Exchange (ETDEWEB)

    Mecozzi, M.; Amici, M. [Istituto Centrale per la Ricerca Scientifica e Technological Applicata al Mare, Rome (Italy); Acquistucci, R. [Istituto Nazionale per la Nutrizione e gli Alimenti, Rome (Italy)

    2003-07-01

    We report a procedure for describing the gas chromatographic retention time of polychlorinated biphenyls (PCBs) as a function of simple mono-dimensional molecular descriptors such as the number and position of chlorine atoms on the aromatic rings. The mathematical relationships between relative retention time (RRT) of all 209 possible congeners of PCBs and the mono-dimensional molecular descriptors (MDDs) were obtained by the multivariate techniques principal component regression (PCR) and partial least squares (PLS) used as modelling tools. The good agreement found between experimental and predicted retention times of PCBs shows that a well established mathematical model relating retention time to specific mono-dimensional molecular descriptors can be a useful tool to enhance identification of these pollutants in real samples. (orig.)

  11. Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors.

    Science.gov (United States)

    Delgado, Eduardo J.; Alderete, Joel B.

    2001-11-30

    A quantitative structure-property relationship (QSPR) model is developed to correlate the natural logarithm of infinite dilution activity coefficients, ln (gamma(infinity)), of 45 chlorinated organic compounds in aqueous solution from quantum-chemical descriptors. The best correlation equation contains five theoretical molecular descriptors. All descriptors were obtained from the chemical structure of the compounds and have definite physical meaning corresponding to different intermolecular interactions. The model predicts ln (gamma(infinity)) with a correlation coefficients of 0.949 and a standard error of 0.442 ln units. The obtained QSPR equation may be applied to the prediction of gamma(infinity) of other chlorinated organic compounds not present in the data set used for the development of the present model. Copyright 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1851-1856, 2001

  12. A novel approach for weed type classification based on shape descriptors and a fuzzy decision-making method.

    Science.gov (United States)

    Herrera, Pedro Javier; Dorado, José; Ribeiro, Ángela

    2014-08-19

    An important objective in weed management is the discrimination between grasses (monocots) and broad-leaved weeds (dicots), because these two weed groups can be appropriately controlled by specific herbicides. In fact, efficiency is higher if selective treatment is performed for each type of infestation instead of using a broadcast herbicide on the whole surface. This work proposes a strategy where weeds are characterised by a set of shape descriptors (the seven Hu moments and six geometric shape descriptors). Weeds appear in outdoor field images which display real situations obtained from a RGB camera. Thus, images present a mixture of both weed species under varying conditions of lighting. In the presented approach, four decision-making methods were adapted to use the best shape descriptors as attributes and a choice was taken. This proposal establishes a novel methodology with a high success rate in weed species discrimination.

  13. A Novel Approach for Weed Type Classification Based on Shape Descriptors and a Fuzzy Decision-Making Method

    Directory of Open Access Journals (Sweden)

    Pedro Javier Herrera

    2014-08-01

    Full Text Available An important objective in weed management is the discrimination between grasses (monocots and broad-leaved weeds (dicots, because these two weed groups can be appropriately controlled by specific herbicides. In fact, efficiency is higher if selective treatment is performed for each type of infestation instead of using a broadcast herbicide on the whole surface. This work proposes a strategy where weeds are characterised by a set of shape descriptors (the seven Hu moments and six geometric shape descriptors. Weeds appear in outdoor field images which display real situations obtained from a RGB camera. Thus, images present a mixture of both weed species under varying conditions of lighting. In the presented approach, four decision-making methods were adapted to use the best shape descriptors as attributes and a choice was taken. This proposal establishes a novel methodology with a high success rate in weed species discrimination.

  14. Alternative methods for estimating common descriptors for QSAR studies of dyes and fluorescent probes using molecular modeling software. 2. Correlations between log P and the hydrophilic/lipophilic index, and new methods for estimating degrees of amphiphilicity.

    Science.gov (United States)

    Dapson, Richard W; Horobin, Richard W

    2013-11-01

    The log P descriptor, despite its usefulness, can be difficult to use, especially for researchers lacking skills in physical chemistry. Moreover this classic measure has been determined in numerous ways, which can result in inconsistant estimates of log P values, especially for relatively complex molecules such as fluorescent probes. Novel measures of hydrophilicity/lipophilicity (the Hydrophilic/Lipophilic Index, HLI) and amphiphilicity (hydrophilic/lipophilic indices for the head group and tail, HLIT and HLIHG, respectively) therefore have been devised. We compare these descriptors with measures based on log P, the standard method for quantitative structure activity relationships (QSAR) studies. HLI can be determined using widely available molecular modeling software, coupled with simple arithmetic calculations. It is based on partial atomic charges and is intended to be a stand-alone measure of hydrophilicity/lipophilicity. Given the wide application of log P, however, we investigated the correlation between HLI and log P using a test set of 56 fluorescent probes of widely different physicochemical character. Overall correlation was poor; however, correlation of HLI and log P for probes of narrowly specified charge types, i.e., non-ionic compounds, anions, conjugated cations, or zwitterions, was excellent. Values for probes with additional nonconjugated quaternary cations, however, were less well correlated. The newly devised HLI can be divided into domain-specific descriptors, HLIT and HLIHG in amphiphilic probes. Determinations of amphiphilicity, made independently by the authors using their respective methods, showed excellent agreement. Quantifying amphiphilicity from partial log P values of the head group (head group hydrophilicity; HGH) and tail (amphiphilicity index; AI) has proved useful for understanding fluorescent probe action. The same limitations of log P apply to HGH and AI, however. The novel descriptors, HLIT and HLIHG, offer analogous advantages

  15. Prediction of the zeta potentials and ionic descriptors of a silica hydride stationary phase with mobile phases of different pH and ionic strength.

    Science.gov (United States)

    Kulsing, Chadin; Yang, Yuanzhong; Matyska, Maria T; Pesek, Joseph J; Boysen, Reinhard I; Hearn, Milton T W

    2015-02-15

    In this study, the zeta potentials of a silica hydride stationary phase (Diamond Hydride™) in the presence of different water-acetonitrile mixtures (from 0-80% (v/v) acetonitrile) of different ionic strengths (from 0-40mM) and pH values (from pH 3.0-7.0) have been investigated. Debye-Hückel theory was applied to explain the effect of changes in the pH and ionic strength of these aqueous media on the negative zeta potential of this stationary phase. The experimental zeta potentials of the Diamond Hydride™ particles as a function of acetonitrile content up to 50% (v/v) correlated (R(2)=0.998) with the predicted zeta potential values based on this established theory, when the values of the dissociation constant of all related species, as well as viscosity, dielectric constant and refractive index of the aqueous medium were taken into consideration. Further, the retention behavior of basic, acidic and neutral analytes was investigated under mobile phase conditions of higher pH and lower ionic strength. Under these conditions, the Diamond Hydride™ stationary phase surface became more negative, as assessed from the increasingly more negative zeta potentials, resulting in the ion exchange characteristics becoming more dominant and the basic analytes showing increasing retention. Ionic descriptors were derived from these chromatographic experiments based on the assumption that linear solvation energy relationships prevail. The results were compared with predicted ionic descriptors based on the different calculated zeta potential values resulting in an overall correlation of R(2)=0.888. These studies provide fundamental insights into the impact on the separation performance of changes in the zeta potential of the Diamond Hydride™ surface with the results relevant to other silica hydride and, potentially, to other types of stationary phase materials.

  16. Predicting allergic contact dermatitis: a hierarchical structure activity relationship (SAR) approach to chemical classification using topological and quantum chemical descriptors

    Science.gov (United States)

    Basak, Subhash C.; Mills, Denise; Hawkins, Douglas M.

    2008-06-01

    A hierarchical classification study was carried out based on a set of 70 chemicals—35 which produce allergic contact dermatitis (ACD) and 35 which do not. This approach was implemented using a regular ridge regression computer code, followed by conversion of regression output to binary data values. The hierarchical descriptor classes used in the modeling include topostructural (TS), topochemical (TC), and quantum chemical (QC), all of which are based solely on chemical structure. The concordance, sensitivity, and specificity are reported. The model based on the TC descriptors was found to be the best, while the TS model was extremely poor.

  17. Performance of Kier-Hall E-state Descriptors in Quantitative Structure Activity Relationship (QSAR Studies of Multifunctional Molecules

    Directory of Open Access Journals (Sweden)

    Darko Butina

    2004-12-01

    Full Text Available Performance of the E-state descriptors was tested against simple counts of the 35 atom types that the Kier-Hall E-states are based upon, by building PLS models for clogP, aqueous solubility, human intestinal absorption (HIA and blood brain barrier (BBB. The results indicate that the simple counts work at least as well as E-state descriptors in building models for solubility and BBB, while surprisingly, simple counts have outperformed E-states by 18% and 30%, respectively, when building the models for HIA and clogP.

  18. Cell nucleus architecture in health and medicine: geometrical descriptors and their use in grid based case studies.

    Science.gov (United States)

    Schmitt, Eberhard; Müller, Patrick; Stein, Stefan; Schwarz-Finsterle, Jutta; Hausmann, Michael

    2010-01-01

    Adopting the world wide accessible Grid computing power and data management structures enables usage of large image data bases for individual diagnosis and therapy decisions. Here, we define several descriptors of the genome architecture of cell nuclei which are the basis of a detailed analysis for conclusions on the health state of an individual patient. All these descriptors can be accessed by automatic inspection of microscopic images of fluorescently labelled nuclei, obtained from cells from tissue sections or blood and subjected to standard biochemical protocols. We demonstrate how the combinatorial, geometrical and statistical parameters may be used in diagnosis and therapy monitoring.

  19. Microstructural descriptors and cellular automata simulation of the effects of non-random nuclei location on recrystallization in two dimensions

    Directory of Open Access Journals (Sweden)

    Paulo Rangel Rios

    2006-06-01

    Full Text Available The effect of non-random nuclei location and the efficiency of microstructural descriptors in assessing such a situation are studied. Cellular automata simulation of recrystallization in two dimensions is carried out to simulate microstrutural evolution for nuclei distribution ranging from a periodic arrangement to clusters of nuclei. The simulation results are compared in detail with microstrutural descriptors normally used to follow transformation evolution. It is shown that the contiguity is particularly relevant to detect microstructural deviations from randomness. This work focuses on recrystallization but its results are applicable to any nucleation and growth transformation.

  20. Reactivity descriptors and electron density analysis for ligand chemistry: A case study of 2,2'-bipyridine and its analogues

    Indian Academy of Sciences (India)

    Bhakti S Kulkarni; Akhilesh Tanwar; Sourav Pal

    2007-09-01

    In this paper, we study the reactivity of diimines like 2,2'-bipyridine and its analogues using reactivity descriptors. We discuss evaluation of local descriptors using relaxed as well as frozen approximation and characterize the / acceptance/donor characteristics of the above ligands. The intermolecular reactivity sequence for the same systems is examined by the global and local philicity index. In addition, electron density analysis has been carried out to highlight the possible strengths of interaction of the bipyridine and its analogues with metal ions.