Descriptors of sensation confirm the multidimensional nature of desire to void.

Science.gov (United States)

Das, Rebekah; Buckley, Jonathan D; Williams, Marie T

2015-02-01

To collect and categorize descriptors of "desire to void" sensation, determine the reliability of descriptor categories and assess whether descriptor categories discriminate between people with and without symptoms of overactive bladder. This observational, repeated measures study involved 64 Australian volunteers (47 female), aged 50 years or more, with and without symptoms of overactive bladder. Descriptors of desire to void sensation were derived from a structured interview (conducted on two occasions, 1 week apart). Descriptors were recorded verbatim and categorized in a three-stage process. Overactive bladder status was determined by the Overactive Bladder Awareness Tool and the Overactive Bladder Symptom Score. McNemar's test assessed the reliability of descriptors volunteered between two occasions and Partial Least Squares Regression determined whether language categories discriminated according to overactive bladder status. Post hoc Chi squared analysis and relative risk calculation determined the size and direction of overactive bladder prediction. Thirteen language categories (Urgency, Fullness, Pressure, Tickle/tingle, Pain/ache, Heavy, Normal, Intense, Sudden, Annoying, Uncomfortable, Anxiety, and Unique somatic) encapsulated 344 descriptors of sensation. Descriptor categories were stable between two interviews. The categories "Urgency" and "Fullness" predicted overactive bladder status. Participants who volunteered "Urgency" descriptors were twice as likely to have overactive bladder and participants who volunteered "Fullness" descriptors were almost three times as likely not to have overactive bladder. The sensation of desire to void is reliably described over sessions separated by a week, the language used reflects multiple dimensions of sensation, and can predict overactive bladder status. © 2013 Wiley Periodicals, Inc.

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

for lysozyme in combination with 13 different amino acids using high throughput fluorescence spectroscopy and kinetic static light scattering measurements. On the theoretical side, around 200 2D and 3D molecular descriptors were calculated based on the amino acids' chemical structure. Multivariate data...... prominent stabilizing factor for both responses, whereas hydrophilic surface properties and high molecular mass density mostly had a positive influence on the unfolding temperature. A high partition coefficient (logP(o/w)) was identified as the most prominent destabilizing factor for both responses...

Gabor Weber Local Descriptor for Bovine Iris Recognition

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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.

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.

Topological Substituent Descriptors

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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.

Gabor Weber Local Descriptor for Bovine Iris Recognition

OpenAIRE

Sun, Shengnan; Zhao, Lindu; Yang, Shicai

2013-01-01

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 intersectio...

FEATURE DESCRIPTOR BY CONVOLUTION AND POOLING AUTOENCODERS

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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.

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.

Hybrid Histogram Descriptor: A Fusion Feature Representation for Image Retrieval.

Science.gov (United States)

Feng, Qinghe; Hao, Qiaohong; Chen, Yuqi; Yi, Yugen; Wei, Ying; Dai, Jiangyan

2018-06-15

Currently, visual sensors are becoming increasingly affordable and fashionable, acceleratingly the increasing number of image data. Image retrieval has attracted increasing interest due to space exploration, industrial, and biomedical applications. Nevertheless, designing effective feature representation is acknowledged as a hard yet fundamental issue. This paper presents a fusion feature representation called a hybrid histogram descriptor (HHD) for image retrieval. The proposed descriptor comprises two histograms jointly: a perceptually uniform histogram which is extracted by exploiting the color and edge orientation information in perceptually uniform regions; and a motif co-occurrence histogram which is acquired by calculating the probability of a pair of motif patterns. To evaluate the performance, we benchmarked the proposed descriptor on RSSCN7, AID, Outex-00013, Outex-00014 and ETHZ-53 datasets. Experimental results suggest that the proposed descriptor is more effective and robust than ten recent fusion-based descriptors under the content-based image retrieval framework. The computational complexity was also analyzed to give an in-depth evaluation. Furthermore, compared with the state-of-the-art convolutional neural network (CNN)-based descriptors, the proposed descriptor also achieves comparable performance, but does not require any training process.

Szeged Matrix Property Indices as Descriptors to Characterize Fullerenes

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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.

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.

Bayesian screening for active compounds in high-dimensional chemical spaces combining property descriptors and molecular fingerprints.

Science.gov (United States)

Vogt, Martin; Bajorath, Jürgen

2008-01-01

Bayesian classifiers are increasingly being used to distinguish active from inactive compounds and search large databases for novel active molecules. We introduce an approach to directly combine the contributions of property descriptors and molecular fingerprints in the search for active compounds that is based on a Bayesian framework. Conventionally, property descriptors and fingerprints are used as alternative features for virtual screening methods. Following the approach introduced here, probability distributions of descriptor values and fingerprint bit settings are calculated for active and database molecules and the divergence between the resulting combined distributions is determined as a measure of biological activity. In test calculations on a large number of compound activity classes, this methodology was found to consistently perform better than similarity searching using fingerprints and multiple reference compounds or Bayesian screening calculations using probability distributions calculated only from property descriptors. These findings demonstrate that there is considerable synergy between different types of property descriptors and fingerprints in recognizing diverse structure-activity relationships, at least in the context of Bayesian modeling.

Artificial intelligence systems based on texture descriptors for vaccine development.

Science.gov (United States)

Nanni, Loris; Brahnam, Sheryl; Lumini, Alessandra

2011-02-01

The aim of this work is to analyze and compare several feature extraction methods for peptide classification that are based on the calculation of texture descriptors starting from a matrix representation of the peptide. This texture-based representation of the peptide is then used to train a support vector machine classifier. In our experiments, the best results are obtained using local binary patterns variants and the discrete cosine transform with selected coefficients. These results are better than those previously reported that employed texture descriptors for peptide representation. In addition, we perform experiments that combine standard approaches based on amino acid sequence. The experimental section reports several tests performed on a vaccine dataset for the prediction of peptides that bind human leukocyte antigens and on a human immunodeficiency virus (HIV-1). Experimental results confirm the usefulness of our novel descriptors. The matlab implementation of our approaches is available at http://bias.csr.unibo.it/nanni/TexturePeptide.zip.

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.

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.

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...

Developing descriptors to predict mechanical properties of nanotubes.

Science.gov (United States)

Borders, Tammie L; Fonseca, Alexandre F; Zhang, Hengji; Cho, Kyeongjae; Rusinko, Andrew

2013-04-22

Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors were calculated to build quantitative structure property relationships (QSPRs) for Young's modulus and Poisson's ratio in two separate analyses: vacancy only and vacancy plus methyl functionalization. In the first analysis, C(N2)/C(T) (number of non-sp2 hybridized carbons per the total carbons) and chiral angle were identified as critical descriptors for both Young's modulus and Poisson's ratio. Further analysis and literature findings indicate the effect of chiral angle is negligible at larger CNT radii for both properties. Raman spectroscopy can be used to measure C(N2)/C(T), providing a direct link between experimental and computational results. Poisson's ratio approaches two different limiting values as CNT radii increases: 0.23-0.25 for chiral and armchair CNTs and 0.10 for zigzag CNTs (surface defects <3%). In the second analysis, the critical descriptors were C(N2)/C(T), chiral angle, and M(N)/C(T) (number of methyl groups per total carbons). These results imply new types of defects can be represented as a new descriptor in QSPR models. Finally, results are qualified and quantified against experimental data.

Systems biological approach of molecular descriptors connectivity: optimal descriptors for oral bioavailability prediction.

Science.gov (United States)

Ahmed, Shiek S S J; Ramakrishnan, V

2012-01-01

Poor oral bioavailability is an important parameter accounting for the failure of the drug candidates. Approximately, 50% of developing drugs fail because of unfavorable oral bioavailability. In silico prediction of oral bioavailability (%F) based on physiochemical properties are highly needed. Although many computational models have been developed to predict oral bioavailability, their accuracy remains low with a significant number of false positives. In this study, we present an oral bioavailability model based on systems biological approach, using a machine learning algorithm coupled with an optimal discriminative set of physiochemical properties. The models were developed based on computationally derived 247 physicochemical descriptors from 2279 molecules, among which 969, 605 and 705 molecules were corresponds to oral bioavailability, intestinal absorption (HIA) and caco-2 permeability data set, respectively. The partial least squares discriminate analysis showed 49 descriptors of HIA and 50 descriptors of caco-2 are the major contributing descriptors in classifying into groups. Of these descriptors, 47 descriptors were commonly associated to HIA and caco-2, which suggests to play a vital role in classifying oral bioavailability. To determine the best machine learning algorithm, 21 classifiers were compared using a bioavailability data set of 969 molecules with 47 descriptors. Each molecule in the data set was represented by a set of 47 physiochemical properties with the functional relevance labeled as (+bioavailability/-bioavailability) to indicate good-bioavailability/poor-bioavailability molecules. The best-performing algorithm was the logistic algorithm. The correlation based feature selection (CFS) algorithm was implemented, which confirms that these 47 descriptors are the fundamental descriptors for oral bioavailability prediction. The logistic algorithm with 47 selected descriptors correctly predicted the oral bioavailability, with a predictive accuracy

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

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 ...

Lagrangian descriptors in dissipative systems.

Science.gov (United States)

Junginger, Andrej; Hernandez, Rigoberto

2016-11-09

The reaction dynamics of time-dependent systems can be resolved through a recrossing-free dividing surface associated with the transition state trajectory-that is, the unique trajectory which is bound to the barrier region for all time in response to a given time-dependent potential. A general procedure based on the minimization of Lagrangian descriptors has recently been developed by Craven and Hernandez [Phys. Rev. Lett., 2015, 115, 148301] to construct this particular trajectory without requiring perturbative expansions relative to the naive transition state point at the top of the barrier. The extension of the method to account for dissipation in the equations of motion requires additional considerations established in this paper because the calculation of the Lagrangian descriptor involves the integration of trajectories in forward and backward time. The two contributions are in general very different because the friction term can act as a source (in backward time) or sink (in forward time) of energy, leading to the possibility that information about the phase space structure may be lost due to the dominance of only one of the terms. To compensate for this effect, we introduce a weighting scheme within the Lagrangian descriptor and demonstrate that for thermal Langevin dynamics it preserves the essential phase space structures, while they are lost in the nonweighted case.

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.

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets

Science.gov (United States)

2013-01-01

Background While a large body of work exists on comparing and benchmarking descriptors of molecular structures, a similar comparison of protein descriptor sets is lacking. Hence, in the current work a total of 13 amino acid descriptor sets have been benchmarked with respect to their ability of establishing bioactivity models. The descriptor sets included in the study are Z-scales (3 variants), VHSE, T-scales, ST-scales, MS-WHIM, FASGAI, BLOSUM, a novel protein descriptor set (termed ProtFP (4 variants)), and in addition we created and benchmarked three pairs of descriptor combinations. Prediction performance was evaluated in seven structure-activity benchmarks which comprise Angiotensin Converting Enzyme (ACE) dipeptidic inhibitor data, and three proteochemometric data sets, namely (1) GPCR ligands modeled against a GPCR panel, (2) enzyme inhibitors (NNRTIs) with associated bioactivities against a set of HIV enzyme mutants, and (3) enzyme inhibitors (PIs) with associated bioactivities on a large set of HIV enzyme mutants. Results The amino acid descriptor sets compared here show similar performance (set differences ( > 0.3 log units RMSE difference and >0.7 difference in MCC). Combining different descriptor sets generally leads to better modeling performance than utilizing individual sets. The best performers were Z-scales (3) combined with ProtFP (Feature), or Z-Scales (3) combined with an average Z-Scale value for each target, while ProtFP (PCA8), ST-Scales, and ProtFP (Feature) rank last. Conclusions While amino acid descriptor sets capture different aspects of amino acids their ability to be used for bioactivity modeling is still – on average – surprisingly similar. Still, combining sets describing complementary information consistently leads to small but consistent improvement in modeling performance (average MCC 0.01 better, average RMSE 0.01 log units lower). Finally, performance differences exist between the targets compared thereby underlining that

GenMol trademark supramolecular descriptors predicting reliable sensitivity of energetic compounds

Energy Technology Data Exchange (ETDEWEB)

Benazet, Stephane; Jacob, Guy [SNPE Materiaux Energetiques, Vert Le Petit (France); Pepe, Gerard [CINaM UPR-CNRS 3118, Campus de Luminy Case, Marseille (France)

2009-04-15

Structure/activity relationship methodology has been applied to the problem of the prediction of the energetic molecule's sensitivity. This parameter knowledge is of great importance to increase the safety of operations in the field of synthesis and manipulation of such compounds. It has been shown that descriptors of the solid state interactions and surface topology issued from GenMol {sup trademark} software calculations greatly enhanced the correlation between measured and predicted sensitivity. As the structural parameters used to establish the descriptors are experimental ones, their physical significance is particularly preserved which allows to give a good prediction for impact or friction sensitivity by the so defined descriptors. (Abstract Copyright [2009], Wiley Periodicals, Inc.)

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.

Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives

Directory of Open Access Journals (Sweden)

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.

DDC Descriptor Frequencies.

Science.gov (United States)

Klingbiel, Paul H.; Jacobs, Charles R.

This report summarizes the frequency of use of the 7144 descriptors used for indexing technical reports in the Defense Documentation Center (DDC) collection. The descriptors are arranged alphabetically in the first section and by frequency in the second section. The frequency data cover about 427,000 AD documents spanning the interval from March…

Structural characterization of Am(III) formate complexes. Combining EXAFS spectroscopy with DFT and thermodynamical calculations

Energy Technology Data Exchange (ETDEWEB)

Rossberg, Andre [Helmholtz-Zentrum Dresden-Rossendorf e.V., Dresden (Germany). Molecular Structures; Froehlich, D.R. [Heidelberg Univ. (Germany). Physikalisch-Chemisches Inst.

2017-06-01

We used iterative transformation factor analysis (ITFA) in order to isolate the EXAFS spectral contributions of the complexing ligand from a Am(III)/formate pH-series. Thermodynamic calculations were used as constraint for ITFA and for density functional theory (DFT) calculations to identify the coordination mode within the formed complexes.

Can we apply the MRI BI-RADS lexicon morphology descriptors on contrast-enhanced spectral mammography?

Science.gov (United States)

Kamal, Rasha M; Helal, Maha H; Mansour, Sahar M; Haggag, Marwa A; Nada, Omniya M; Farahat, Iman G; Alieldin, Nelly H

2016-07-12

To assess the feasibility of using the MRI breast imaging reporting and data system (BI-RADS) lexicon morphology descriptors to characterize enhancing breast lesions identified on contrast-enhanced spectral mammography (CESM). The study is a retrospective analysis of the morphology descriptors of 261 enhancing breast lesions identified on CESM in 239 patients. We presented the morphological categorization of the included lesions into focus, mass and non-mass. Further classifications included (1) the multiplicity for "focus" category, (2) the shape, margin and internal enhancement for "mass" category and (3) the distribution and internal enhancement for "non-mass" category. Each morphology descriptor was evaluated individually (irrespective of all other descriptors) by calculating its sensitivity, specificity, positive-predictive value (PPV) and negative-predictive value (NPV) and likelihood ratios (LRs). The study included 68/261 (26.1%) benign lesions and 193/261 (73.9%) malignant lesions. Intensely enhancing foci, whether single (7/12, 58.3%) or multiple (2/12, 16.7%), were malignant. Descriptors of "irregular"-shape (PPV: 92.4%) and "non-circumscribed" margin (odds ratio: 55.2, LR positive: 4.77; p-value: <0.001) were more compatible with malignancy. Internal mass enhancement patterns showed a very low specificity (58.0%) and NPV (40.0%). Non-mass enhancement (NME) was detected in 81/261 lesions. Asymmetrical NME in 81% (n = 52/81) lesions was malignant lesions and internal enhancement patterns indicative of malignancy were the heterogeneous and clumped ones. We can apply the MRI morphology descriptors to characterize lesions on CESM, but with few expectations. In many situations, irregular-shaped, non-circumscribed masses and NME with focal, ductal or segmental distribution and heterogeneous or clumped enhancement are the most suggestive descriptors of malignant pathologies. (1) The MRI BI-RADS lexicon morphology descriptors can be applied in the

Learning discriminant face descriptor.

Science.gov (United States)

Lei, Zhen; Pietikäinen, Matti; Li, Stan Z

2014-02-01

Local feature descriptor is an important module for face recognition and those like Gabor and local binary patterns (LBP) have proven effective face descriptors. Traditionally, the form of such local descriptors is predefined in a handcrafted way. In this paper, we propose a method to learn a discriminant face descriptor (DFD) in a data-driven way. The idea is to learn the most discriminant local features that minimize the difference of the features between images of the same person and maximize that between images from different people. In particular, we propose to enhance the discriminative ability of face representation in three aspects. First, the discriminant image filters are learned. Second, the optimal neighborhood sampling strategy is soft determined. Third, the dominant patterns are statistically constructed. Discriminative learning is incorporated to extract effective and robust features. We further apply the proposed method to the heterogeneous (cross-modality) face recognition problem and learn DFD in a coupled way (coupled DFD or C-DFD) to reduce the gap between features of heterogeneous face images to improve the performance of this challenging problem. Extensive experiments on FERET, CAS-PEAL-R1, LFW, and HFB face databases validate the effectiveness of the proposed DFD learning on both homogeneous and heterogeneous face recognition problems. The DFD improves POEM and LQP by about 4.5 percent on LFW database and the C-DFD enhances the heterogeneous face recognition performance of LBP by over 25 percent.

The Evaluation of Angiotensin-Converting Enzyme Inhibitors in Renal Elimination with Selected Molecular Descriptors

Directory of Open Access Journals (Sweden)

Trbojevic Jovana

2017-06-01

Full Text Available Angiotensin-converting enzyme (ACE inhibitors modulate the function of the renin-angiotensin-aldosterone system, and they are commonly prescribed antihypertensive drugs especially in patients with renal failure. In this study, the relationships between several molecular properties of eight ACE inhibitors (enalapril, quinapril, fosinopril, ramipril, benazepril, perindopril, moexipril, trandolapril and their renal elimination data, from relevant literature, were investigated. The ’molecular descriptors of the ACE inhibitors, which included aqueous solubility data (logS; an electronic descriptor, polar surface area (PSA;, a constitutional parameter, molecular mass (Mr; and a geometric descriptor, volume value (Vol, as well as lipophilicity descriptors (logP values, were calculated using different software packages. Simple linear regression analysis showed the best correlation between renal elimination data and lipophilicity descriptor AClogP values (R2 = 0.5742. In the next stage of the study, multiple linear regression was applied to assess a higher correlation between the ACE inhibitors’ renal elimination data and lipophilicity, AClogP, with one additional descriptor as an independent variable. Good correlations were established between renal elimination data from the literature and the AClogP lipophilicity descriptor using the constitutional parameter (molecular mass (R2 = 0.7425 or the geometric descriptor (volume value (R2 = 0.7224 as an independent variable. The application of computed molecular descriptors in evaluating drug elimination is of great importance in drug research.

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.

From acoustic descriptors to evoked quality of car door sounds.

Science.gov (United States)

Bezat, Marie-Céline; Kronland-Martinet, Richard; Roussarie, Vincent; Ystad, Sølvi

2014-07-01

This article describes the first part of a study aiming at adapting the mechanical car door construction to the drivers' expectancies in terms of perceived quality of cars deduced from car door sounds. A perceptual cartography of car door sounds is obtained from various listening tests aiming at revealing both ecological and analytical properties linked to evoked car quality. In the first test naive listeners performed absolute evaluations of five ecological properties (i.e., solidity, quality, weight, closure energy, and success of closure). Then experts in the area of automobile doors categorized the sounds according to organic constituents (lock, joints, door panel), in particular whether or not the lock mechanism could be perceived. Further, a sensory panel of naive listeners identified sensory descriptors such as classical descriptors or onomatopoeia that characterize the sounds, hereby providing an analytic description of the sounds. Finally, acoustic descriptors were calculated after decomposition of the signal into a lock and a closure component by the Empirical Mode Decomposition (EMD) method. A statistical relationship between the acoustic descriptors and the perceptual evaluations of the car door sounds could then be obtained through linear regression analysis.

New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them.

Science.gov (United States)

Ehresmann, Bernd; de Groot, Marcel J; Alex, Alexander; Clark, Timothy

2004-01-01

New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity, and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors reported previously. The new descriptors show little correlation with those already in use. Furthermore, the principal components of the extended set of descriptors for the Maybridge data show that especially the descriptors based on the local electron affinity extend the variance in our set of descriptors, which we have previously shown to be relevant to physical properties. The first nine principal components are shown to be most significant. As an example of the usefulness of the new descriptors, we have set up a QSPR model for boiling points using both the old and new descriptors.

Fourier descriptors analysis of anisotropy and preferred Orientation in geological samples

International Nuclear Information System (INIS)

Santiago Buey, C. de

2011-01-01

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.

Partial solvation parameters and LSER molecular descriptors

International Nuclear Information System (INIS)

Panayiotou, Costas

2012-01-01

Graphical abstract: The one-to-one correspondence of LSER molecular descriptors and partial solvation parameters (PSPs) for propionic acid. Highlights: ► Quantum-mechanics based development of a new QSPR predictive method. ► One-to-one correspondence of partial solvation parameters and LSER molecular descriptors. ► Development of alternative routes for the determination of partial solvation parameters and solubility parameters. ► Expansion and enhancement of solubility parameter approach. - Abstract: The partial solvation parameters (PSP) have been defined recently, on the basis of the insight derived from modern quantum chemical calculations, in an effort to overcome some of the inherent restrictions of the original definition of solubility parameter and expand its range of applications. The present work continues along these lines and introduces two new solvation parameters, the van der Waals and the polarity/refractivity ones, which may replace both of the former dispersion and polar PSPs. Thus, one may use either the former scheme of PSPs (dispersion, polar, acidic, and basic) or, equivalently, the new scheme (van der Waals, polarity/refractivity, acidic, basic). The new definitions are made in a simple and straightforward manner and, thus, the strength and appeal of the widely accepted concept of solubility parameter is preserved. The inter-relations of the various PSPs are critically discussed and their values are tabulated for a variety of common substances. The advantage of the new scheme of PSPs is the bridge that makes with the corresponding Abraham’s LSER descriptors. With this bridge, one may exchange information between PSPs, LSER experimental scales, and quantum mechanics calculations such as via the COSMO-RS theory. The proposed scheme is a predictive one and it is applicable to, both, homo-solvated and hetero-solvated compounds. The new scheme is tested for the calculation of activity coefficients at infinite dilution, for octanol

Correspondence dictionary from free English term to INIS descriptors

International Nuclear Information System (INIS)

1993-03-01

This dictionary is intended for the on-line users of INIS database who select controlled terms (INIS descriptors) starting from free terms. The purpose of terminology control is (1) to reduce the ambiguity of the term use among different subject fields, and (2) to improve the recall by coordinating the synonyms. The controlled terms are collected in the thesaurus, but it is not always easy to find suitable descriptors. This dictionary has been compiled by analyzing existing records, and provides the specialists' know-how of converting free terms to descriptors. Besides the compilation of this dictionary, the characteristics of the assigned descriptors were also clarified. (J.P.N.)

An Advanced Rotation Invariant Descriptor for SAR Image Registration

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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.

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

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Rudolf Naef

2015-10-01

Full Text Available 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.

A comparison between space-time video descriptors

Science.gov (United States)

Costantini, Luca; Capodiferro, Licia; Neri, Alessandro

2013-02-01

The description of space-time patches is a fundamental task in many applications such as video retrieval or classification. Each space-time patch can be described by using a set of orthogonal functions that represent a subspace, for example a sphere or a cylinder, within the patch. In this work, our aim is to investigate the differences between the spherical descriptors and the cylindrical descriptors. In order to compute the descriptors, the 3D spherical and cylindrical Zernike polynomials are employed. This is important because both the functions are based on the same family of polynomials, and only the symmetry is different. Our experimental results show that the cylindrical descriptor outperforms the spherical descriptor. However, the performances of the two descriptors are similar.

TreeBASIS Feature Descriptor and Its Hardware Implementation

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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.

Molecular Descriptors Family on Structure Activity Relationships 1. Review of the Methodology

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Lorentz JÄNTSCHI

2005-01-01

Full Text Available This review cumulates the knowledge about the use of Molecular Descriptors Family usage on Structure Activity Relationships. The methodology is augmented through the general Structure Activity Relationships methodology. The obtained models in a series of five papers are quantitatively analyzed by comparing with previous reported results by using of the correlated correlations tests. The scores for a series of 13 data sets unpublished yet results are presented. Two unrestricted online access portals to the Molecular Descriptors Family Structure Activity Relationship models results are given.

Complex Correlation Measure: a novel descriptor for Poincaré plot

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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

Covariance descriptor fusion for target detection

Science.gov (United States)

Cukur, Huseyin; Binol, Hamidullah; Bal, Abdullah; Yavuz, Fatih

2016-05-01

Target detection is one of the most important topics for military or civilian applications. In order to address such detection tasks, hyperspectral imaging sensors provide useful images data containing both spatial and spectral information. Target detection has various challenging scenarios for hyperspectral images. To overcome these challenges, covariance descriptor presents many advantages. Detection capability of the conventional covariance descriptor technique can be improved by fusion methods. In this paper, hyperspectral bands are clustered according to inter-bands correlation. Target detection is then realized by fusion of covariance descriptor results based on the band clusters. The proposed combination technique is denoted Covariance Descriptor Fusion (CDF). The efficiency of the CDF is evaluated by applying to hyperspectral imagery to detect man-made objects. The obtained results show that the CDF presents better performance than the conventional covariance descriptor.

The design of a multisource americium-beryllium (Am-Be) neutron irradiation facility using MCNP for the neutronic performance calculation.

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Sogbadji, R B M; Abrefah, R G; Nyarko, B J B; Akaho, E H K; Odoi, H C; Attakorah-Birinkorang, S

2014-08-01

The americium-beryllium neutron irradiation facility at the National Nuclear Research Institute (NNRI), Ghana, was re-designed with four 20 Ci sources using Monte Carlo N-Particle (MCNP) code to investigate the maximum amount of flux that is produced by the combined sources. The results were compared with a single source Am-Be irradiation facility. The main objective was to enable us to harness the maximum amount of flux for the optimization of neutron activation analysis and to enable smaller sample sized samples to be irradiated. Using MCNP for the design construction and neutronic performance calculation, it was realized that the single-source Am-Be design produced a thermal neutron flux of (1.8±0.0007)×10(6) n/cm(2)s and the four-source Am-Be design produced a thermal neutron flux of (5.4±0.0007)×10(6) n/cm(2)s which is a factor of 3.5 fold increase compared to the single-source Am-Be design. The criticality effective, k(eff), of the single-source and the four-source Am-Be designs were found to be 0.00115±0.0008 and 0.00143±0.0008, respectively. Copyright © 2014 Elsevier Ltd. All rights reserved.

Lace plant ethylene receptors, AmERS1a and AmERS1c, regulate ethylene-induced programmed cell death during leaf morphogenesis.

Science.gov (United States)

Rantong, Gaolathe; Evans, Rodger; Gunawardena, Arunika H L A N

2015-10-01

The lace plant, Aponogeton madagascariensis, is an aquatic monocot that forms perforations in its leaves as part of normal leaf development. Perforation formation occurs through developmentally regulated programmed cell death (PCD). The molecular basis of PCD regulation in the lace plant is unknown, however ethylene has been shown to play a significant role. In this study, we examined the role of ethylene receptors during perforation formation. We isolated three lace plant ethylene receptors AmERS1a, AmERS1b and AmERS1c. Using quantitative PCR, we examined their transcript levels at seven stages of leaf development. Through laser-capture microscopy, transcript levels were also determined in cells undergoing PCD and cells not undergoing PCD (NPCD cells). AmERS1a transcript levels were significantly lower in window stage leaves (in which perforation formation and PCD are occurring) as compared to all other leaf developmental stages. AmERS1a and AmERS1c (the most abundant among the three receptors) had the highest transcript levels in mature stage leaves, where PCD is not occurring. Their transcript levels decreased significantly during senescence-associated PCD. AmERS1c had significantly higher transcript levels in NPCD compared to PCD cells. Despite being significantly low in window stage leaves, AmERS1a transcripts were not differentially expressed between PCD and NPCD cells. The results suggested that ethylene receptors negatively regulate ethylene-controlled PCD in the lace plant. A combination of ethylene and receptor levels determines cell fate during perforation formation and leaf senescence. A new model for ethylene emission and receptor expression during lace plant perforation formation and senescence is proposed.

Correspondence dictionary from free English term to INIS descriptors

International Nuclear Information System (INIS)

1991-12-01

This dictionary is intended for the on-line users of INIS database who select controlled terms (INIS descriptors) starting from free terms. The purpose of terminology control is (1) to reduce the ambiguity of the term use among different subject fields, and (2) to improve the recall by coordinating the synonyms. The controlled terms are collected in the thesaurus, but it is not always easy to find suitable descriptors. This dictionary has been compiled by analyzing existing records, and provides the specialists' know-how of converting free terms to descriptors. The 5,000 records in the physics field were selected, and analyzed by the physicists from the Department of Physics, Ibaraki University. Besides the compilation of this dictionary, the characteristics of the assigned descriptors were also clarified. (J.P.N.)

Propuesta de descriptores para Acca sellowiana (Berg. Burret

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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

Density-Based 3D Shape Descriptors

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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.

Evaluation of neutron nuclear data for 241Am and 243Am

International Nuclear Information System (INIS)

Kikuchi, Yasuyuki

1982-08-01

Neutron nuclear data of 241 Am and 243 Am were evaluated for JENDL-2. Evaluated quantities are the total, elastic and inelastic scattering, fission, capture, (n,2n), (n,3n) and (n,4n) reaction cross sections, the resolved and unresolved resonance parameters, the angular or energy distribution of the emitted neutrons, and the average number of neutrons emitted per fission. The fission cross section was evaluated on the basis of newly measured data, and lower values than JENDL-1 were given in the subthreshold energy region. The reliability of the calculation parameters are also much improved, because experimental data became available for the total and capture cross sections of 241 Am in the high energy region. (author)

Annotation Method (AM): SE7_AM1 [Metabolonote[Archive

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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

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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

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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

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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

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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

Annotation Method (AM): SE13_AM1 [Metabolonote[Archive

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Annotation Method (AM): SE34_AM1 [Metabolonote[Archive

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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

Annotation Method (AM): SE31_AM1 [Metabolonote[Archive

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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

Annotation Method (AM): SE32_AM1 [Metabolonote[Archive

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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

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.

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.

Maximal Predictability Approach for Identifying the Right Descriptors for Electrocatalytic Reactions.

Science.gov (United States)

Krishnamurthy, Dilip; Sumaria, Vaidish; Viswanathan, Venkatasubramanian

2018-02-01

Density functional theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations are associated with inherent uncertainty, which limits the ability to delineate materials (distinguishability) that possess high activity. Development of error-estimation capabilities in DFT has enabled uncertainty propagation through activity-prediction models. In this work, we demonstrate an approach to propagating uncertainty through thermodynamic activity models leading to a probability distribution of the computed activity and thereby its expectation value. A new metric, prediction efficiency, is defined, which provides a quantitative measure of the ability to distinguish activity of materials and can be used to identify the optimal descriptor(s) ΔG opt . We demonstrate the framework for four important electrochemical reactions: hydrogen evolution, chlorine evolution, oxygen reduction and oxygen evolution. Future studies could utilize expected activity and prediction efficiency to significantly improve the prediction accuracy of highly active material candidates.

The retrieval efficiency test of descriptors and free vocabulary terms in INIS on-line search

International Nuclear Information System (INIS)

Ebinuma, Yukio; Takahashi, Satoko

1981-01-01

The test was done for 1) search topics with appropriate descriptors, 2) search topics with considerably broader descriptors, 3) search topics with no appropriate descriptors. As to (1) and (2) the retrieval efficiency was the same both on descriptor system and on keyword system (descriptors + free terms), and the search formulas were easily constructed. As to (3) the descriptor system ensured the recall ratio but decreased the precision ratio. On the other hand the keyword system made the construction of search formulas easy and resulted in good retrieval efficiency. The search system which is available both for full match method of descriptors and truncation method of keywords is desirable because each method can be selected according to the searcher's strategy and search topics. Free-term system seems unnecessary. (author)

Evaluating color descriptors for object and scene recognition.

Science.gov (United States)

van de Sande, Koen E A; Gevers, Theo; Snoek, Cees G M

2010-09-01

Image category recognition is important to access visual information on the level of objects and scene types. So far, intensity-based descriptors have been widely used for feature extraction at salient points. To increase illumination invariance and discriminative power, color descriptors have been proposed. Because many different descriptors exist, a structured overview is required of color invariant descriptors in the context of image category recognition. Therefore, this paper studies the invariance properties and the distinctiveness of color descriptors (software to compute the color descriptors from this paper is available from http://www.colordescriptors.com) in a structured way. The analytical invariance properties of color descriptors are explored, using a taxonomy based on invariance properties with respect to photometric transformations, and tested experimentally using a data set with known illumination conditions. In addition, the distinctiveness of color descriptors is assessed experimentally using two benchmarks, one from the image domain and one from the video domain. From the theoretical and experimental results, it can be derived that invariance to light intensity changes and light color changes affects category recognition. The results further reveal that, for light intensity shifts, the usefulness of invariance is category-specific. Overall, when choosing a single descriptor and no prior knowledge about the data set and object and scene categories is available, the OpponentSIFT is recommended. Furthermore, a combined set of color descriptors outperforms intensity-based SIFT and improves category recognition by 8 percent on the PASCAL VOC 2007 and by 7 percent on the Mediamill Challenge.

Descriptors of server capabilities in China

DEFF Research Database (Denmark)

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

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......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...

Compositional descriptor-based recommender system for the materials discovery

Science.gov (United States)

Seko, Atsuto; Hayashi, Hiroyuki; Tanaka, Isao

2018-06-01

Structures and properties of many inorganic compounds have been collected historically. However, it only covers a very small portion of possible inorganic crystals, which implies the presence of numerous currently unknown compounds. A powerful machine-learning strategy is mandatory to discover new inorganic compounds from all chemical combinations. Herein we propose a descriptor-based recommender-system approach to estimate the relevance of chemical compositions where crystals can be formed [i.e., chemically relevant compositions (CRCs)]. In addition to data-driven compositional similarity used in the literature, the use of compositional descriptors as a prior knowledge is helpful for the discovery of new compounds. We validate our recommender systems in two ways. First, one database is used to construct a model, while another is used for the validation. Second, we estimate the phase stability for compounds at expected CRCs using density functional theory calculations.

Impact of low alcohol verbal descriptors on perceived strength: An experimental study.

Science.gov (United States)

Vasiljevic, Milica; Couturier, Dominique-Laurent; Marteau, Theresa M

2018-02-01

Low alcohol labels are a set of labels that carry descriptors such as 'low' or 'lighter' to denote alcohol content in beverages. There is growing interest from policymakers and producers in lower strength alcohol products. However, there is a lack of evidence on how the general population perceives verbal descriptors of strength. The present research examines consumers' perceptions of strength (% ABV) and appeal of alcohol products using low or high alcohol verbal descriptors. A within-subjects experimental study in which participants rated the strength and appeal of 18 terms denoting low (nine terms), high (eight terms) and regular (one term) strengths for either (1) wine or (2) beer according to drinking preference. Thousand six hundred adults (796 wine and 804 beer drinkers) sampled from a nationally representative UK panel. Low, Lower, Light, Lighter, and Reduced formed a cluster and were rated as denoting lower strength products than Regular, but higher strength than the cluster with intensifiers consisting of Extra Low, Super Low, Extra Light, and Super Light. Similar clustering in perceived strength was observed amongst the high verbal descriptors. Regular was the most appealing strength descriptor, with the low and high verbal descriptors using intensifiers rated least appealing. The perceived strength and appeal of alcohol products diminished the more the verbal descriptors implied a deviation from Regular. The implications of these findings are discussed in terms of policy implications for lower strength alcohol labelling and associated public health outcomes. Statement of contribution What is already known about this subject? Current UK and EU legislation limits the number of low strength verbal descriptors and the associated alcohol by volume (ABV) to 1.2% ABV and lower. There is growing interest from policymakers and producers to extend the range of lower strength alcohol products above the current cap of 1.2% ABV set out in national legislation. There

Surface Area Distribution Descriptor for object matching

Directory of Open Access Journals (Sweden)

Mohamed F. Gafar

2010-07-01

Full Text Available Matching 3D objects by their similarity is a fundamental problem in computer vision, computer graphics and many other fields. The main challenge in object matching is to find a suitable shape representation that can be used to accurately and quickly discriminate between similar and dissimilar shapes. In this paper we present a new volumetric descriptor to represent 3D objects. The proposed descriptor is used to match objects under rigid transformations including uniform scaling. The descriptor represents the object by dividing it into shells, acquiring the area distribution of the object through those shells. The computed areas are normalised to make the descriptor scale-invariant in addition to rotation and translation invariant. The effectiveness and stability of the proposed descriptor to noise and variant sampling density as well as the effectiveness of the similarity measures are analysed and demonstrated through experimental results.

Descriptor revision belief change through direct choice

CERN Document Server

Hansson, Sven Ove

2017-01-01

This book provides a critical examination of how the choice of what to believe is represented in the standard model of belief change. In particular the use of possible worlds and infinite remainders as objects of choice is critically examined. Descriptors are introduced as a versatile tool for expressing the success conditions of belief change, addressing both local and global descriptor revision. The book presents dynamic descriptors such as Ramsey descriptors that convey how an agent’s beliefs tend to be changed in response to different inputs. It also explores sentential revision and demonstrates how local and global operations of revision by a sentence can be derived as a special case of descriptor revision. Lastly, the book examines revocation, a generalization of contraction in which a specified sentence is removed in a process that may possibly also involve the addition of some new information to the belief set.

The use of molecular descriptors in the development of co-amorphous formulations

DEFF Research Database (Denmark)

Meng-Lund, Helena Marie Lindholm; Korgaard, Georgia Kasten; Jensen, Katrine Birgitte Tarp

2018-01-01

-amorphisation between amino acid and drug. The predictions are thought to be used in an early screening phase to identify potential drug-amino acid combinations for further studies. A large variety of molecular descriptors was calculated for six drugs (carvedilol, mebendazole, carbamazepine, furosemide, indomethacin...

Conjugal plasmid transfer (pAM beta 1) in Lactobacillus plantarum.

OpenAIRE

Shrago, A W; Chassy, B M; Dobrogosz, W J

1986-01-01

The streptococcal plasmid pAM beta 1 (erythromycin resistance) was transferred via conjugation from Streptococcus faecalis to Lactobacillus plantarum and was transferred among L. plantarum strains. Streptococcus sanguis Challis was transformed with pAM beta 1 isolated from these transconjugants, and transformants harboring intact pAM beta 1 could conjugate the plasmid back to L. plantarum.

The discussion of descriptors for the QSAR model and molecular dynamics simulation of benzimidazole derivatives as corrosion inhibitors

International Nuclear Information System (INIS)

Li, Lu; Zhang, Xiuhui; Gong, Shida; Zhao, Hongxia; Bai, Yang; Li, Qianshu; Ji, Lin

2015-01-01

Graphical abstract: - Highlights: • Aromaticity is used as a descriptor in QSAR model to describe corrosion inhibition. • Improved calculation of I and A is correlated well with inhibition efficiencies. • Binding energies were calculated using a realistic corrosion environment. • Nonlinear QSAR model was built by support vector machine with radial basis function. • Six designed benzimidazole molecules are predicted with high inhibition efficiencies. - Abstract: The corrosion inhibition performances of 20 protonated benzimidazole derivatives were studied using theoretical methods. Nuclear Independent Chemical Shift (NICS), the measurement of aromaticity, demonstrated good correlation with inhibition efficiencies and was used as a descriptor. Binding energies were calculated on the basis of molecular dynamics simulations using a realistic corrosive environment. Some improved descriptors correlate well with experimental inhibition efficiencies. A reliable nonlinear quantitative structure–activity relationship model was constructed by a support vector machine approach. The correlation coefficient and root-mean-square error were 0.96 and 6.79%, respectively. Additionally, six new benzimidazole molecules were designed, and their inhibition efficiencies were predicted.

3D molecular descriptors important for clinical success.

Science.gov (United States)

Kombo, David C; Tallapragada, Kartik; Jain, Rachit; Chewning, Joseph; Mazurov, Anatoly A; Speake, Jason D; Hauser, Terry A; Toler, Steve

2013-02-25

The pharmacokinetic and safety profiles of clinical drug candidates are greatly influenced by their requisite physicochemical properties. In particular, it has been shown that 2D molecular descriptors such as fraction of Sp3 carbon atoms (Fsp3) and number of stereo centers correlate with clinical success. Using the proteomic off-target hit rate of nicotinic ligands, we found that shape-based 3D descriptors such as the radius of gyration and shadow indices discriminate off-target promiscuity better than do Fsp3 and the number of stereo centers. We have deduced the relevant descriptor values required for a ligand to be nonpromiscuous. Investigating the MDL Drug Data Report (MDDR) database as compounds move from the preclinical stage toward the market, we have found that these shape-based 3D descriptors predict clinical success of compounds at preclinical and phase1 stages vs compounds withdrawn from the market better than do Fsp3 and LogD. Further, these computed 3D molecular descriptors correlate well with experimentally observed solubility, which is among well-known physicochemical properties that drive clinical success. We also found that about 84% of launched drugs satisfy either Shadow index or Fsp3 criteria, whereas withdrawn and discontinued compounds fail to meet the same criteria. Our studies suggest that spherical compounds (rather than their elongated counterparts) with a minimal number of aromatic rings may exhibit a high propensity to advance from clinical trials to market.

Design of a graphite-moderated {sup 241}Am-Li neutron field to simulate reactor spectra

Energy Technology Data Exchange (ETDEWEB)

Tsujimura, N., E-mail: tsujimura.norio@jaea.go.j [Nuclear Fuel Cycle Engineering Laboratories, Japan Atomic Energy Agency, 4-33, Tokai-mura, Ibaraki-ken, 319-1194 (Japan); Yoshida, T. [Nuclear Fuel Cycle Engineering Laboratories, Japan Atomic Energy Agency, 4-33, Tokai-mura, Ibaraki-ken, 319-1194 (Japan)

2010-12-15

A neutron calibration field using {sup 241}Am-Li sources and a moderator was designed to simulate the neutron fields found outside a reactor. The moderating assembly selected for the design calculation consists of a cube of graphite blocks with dimensions of 50 cm by 50 cm by 50 cm, in which the {sup 241}Am-Li sources are placed. Monte Carlo calculations revealed the optimal depth of the source to be 15 cm. This moderated neutron source can be used to provide a test field that has a large number of intermediate energy neutrons with a small portion of MeV component.

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...

Color descriptors for object category recognition

NARCIS (Netherlands)

van de Sande, K.E.A.; Gevers, T.; Snoek, C.G.M.

2008-01-01

Category recognition is important to access visual information on the level of objects. A common approach is to compute image descriptors first and then to apply machine learning to achieve category recognition from annotated examples. As a consequence, the choice of image descriptors is of great

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.

Neutron radiative capture by the 241Am nucleus in the energy range 1 keV-20 MeV

International Nuclear Information System (INIS)

Zolotarev, K.I.; Ignatyuk, A.V.; Tolstikov, V.A.; Tertychnyj, G.Ya.

1998-01-01

Production of high actinides leads to many technological problems in the nuclear power. The 241 Am(n,γ) 242 Am reaction is one of the sources of high actinide buildup. So a knowledge of the radiative capture cross-section of 241 Am for neutron energies up to 20 MeV is of considerable important for present day fission reactors and future advanced reactors. The main goal of this paper is the evaluation of the excitation function for the reaction 241 Am(n,γ) 242 Am in the energy range 1 keV-20 MeV. The evaluation was done on the basis of analysed experimental data, data from theoretical model calculations and systematic predictions for 14.5 MeV and 20 MeV. Data from the present evaluation are compared with the cross-section values given in the evaluations carried out earlier. (author)

Molecular structure descriptors in the computer-aided design of biologically active compounds

International Nuclear Information System (INIS)

Raevsky, Oleg A

1999-01-01

The current state of description of molecular structure in computer-aided molecular design of biologically active compounds by means of descriptors is analysed. The information contents of descriptors increases in the following sequence: element-level descriptors-structural formulae descriptors-electronic structure descriptors-molecular shape descriptors-intermolecular interaction descriptors. Each subsequent class of descriptors normally covers information contained in the previous-level ones. It is emphasised that it is practically impossible to describe all the features of a molecular structure in terms of any single class of descriptors. It is recommended to optimise the number of descriptors used by means of appropriate statistical procedures and characteristics of structure-property models based on these descriptors. The bibliography includes 371 references.

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

Electromagnetic field modeling and ion optics calculations for a continuous-flow AMS system

International Nuclear Information System (INIS)

Han, B.X.; Reden, K.F. von; Roberts, M.L.; Schneider, R.J.; Hayes, J.M.; Jenkins, W.J.

2007-01-01

A continuous-flow 14 C AMS (CFAMS) system is under construction at the NOSAMS facility. This system is based on a NEC Model 1.5SDH-1 0.5 MV Pelletron accelerator and will utilize a combination of a microwave ion source (MIS) and a charge exchange canal (CXC) to produce negative carbon ions from a continuously flowing stream of CO 2 gas. For high-efficiency transmission of the large emittance, large energy-spread beam from the ion source unit, a large-acceptance and energy-achromatic injector consisting of a 45 o electrostatic spherical analyzer (ESA) and a 90 o double-focusing magnet has been designed. The 45 o ESA is rotatable to accommodate a 134-sample MC-SNICS as a second ion source. The high-energy achromat (90 o double focusing magnet and 90 o ESA) has also been customized for large acceptance. Electromagnetic field modeling and ion optics calculations of the beamline were done with Infolytica MagNet, ElecNet, and Trajectory Evaluator. PBGUNS and SIMION were used for the modeling of ion source unit

Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation

Science.gov (United States)

Nissink, J. Willem M.; Verdonk, Marcel L.; Klebe, Gerhard

2000-11-01

A new type of shape descriptor is proposed to describe the spatial orientation for non-covalent interactions. It is built from simple, anisotropic Gaussian contributions that are parameterised by 10 adjustable values. The descriptors have been used to fit propensity distributions derived from scatter data stored in the IsoStar database. This database holds composite pictures of possible interaction geometries between a common central group and various interacting moieties, as extracted from small-molecule crystal structures. These distributions can be related to probabilities for the occurrence of certain interaction geometries among different functional groups. A fitting procedure is described that generates the descriptors in a fully automated way. For this purpose, we apply a similarity index that is tailored to the problem, the Split Hodgkin Index. It accounts for the similarity in regions of either high or low propensity in a separate way. Although dependent on the division into these two subregions, the index is robust and performs better than the regular Hodgkin index. The reliability and coverage of the fitted descriptors was assessed using SuperStar. SuperStar usually operates on the raw IsoStar data to calculate propensity distributions, e.g., for a binding site in a protein. For our purpose we modified the code to have it operate on our descriptors instead. This resulted in a substantial reduction in calculation time (factor of five to eight) compared to the original implementation. A validation procedure was performed on a set of 130 protein-ligand complexes, using four representative interacting probes to map the properties of the various binding sites: ammonium nitrogen, alcohol oxygen, carbonyl oxygen, and methyl carbon. The predicted `hot spots' for the binding of these probes were compared to the actual arrangement of ligand atoms in experimentally determined protein-ligand complexes. Results indicate that the version of SuperStar that applies to

Improved MOX fuel calculations using new Pu-239, Am-241 and Pu-240 evaluations

International Nuclear Information System (INIS)

Noguere, G.; Bouland, O.; Bernard, D.; Leconte, P.; Blaise, P.; Peneliau, Y.; Vidal, J.F.; Saint Jean, C. de; Leal, L.; Schilleebeeckx, P.; Kopecky, S.; Lampoudis, C.

2013-01-01

Several studies based on the JEFF-3.1.1 nuclear data library show a systematic over-estimation of the critical keff for core configurations of MOX fuel assemblies. The present work investigates possible improvements of the C/E results by using new evaluations for Am-241, Pu-239 and Pu-240. The work reported in this paper demonstrates the performances of the new Am-241 evaluation based on capture and transmission data measured at the IRMM. For Pu-239, the new evaluation, established in the frame of the WPEC/SG-34, is able to explain a systematic discrepancy observed between different EOLE experiments. The combination of the Am-241 and Pu-239 evaluations demonstrates the necessity to improve the radiation width of the first resonance of Pu-240

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

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.

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. Copyright © 2014 Elsevier B.V. All rights reserved.

Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

Science.gov (United States)

Nandi, Sisir; Monesi, Alessandro; Drgan, Viktor; Merzel, Franci; Novič, Marjana

2013-10-30

In the present study, we show the correlation of quantum chemical structural descriptors with the activation barriers of the Diels-Alder ligations. A set of 72 non-catalysed Diels-Alder reactions were subjected to quantitative structure-activation barrier relationship (QSABR) under the framework of theoretical quantum chemical descriptors calculated solely from the structures of diene and dienophile reactants. Experimental activation barrier data were obtained from literature. Descriptors were computed using Hartree-Fock theory using 6-31G(d) basis set as implemented in Gaussian 09 software. Variable selection and model development were carried out by stepwise multiple linear regression methodology. Predictive performance of the quantitative structure-activation barrier relationship (QSABR) model was assessed by training and test set concept and by calculating leave-one-out cross-validated Q2 and predictive R2 values. The QSABR model can explain and predict 86.5% and 80% of the variances, respectively, in the activation energy barrier training data. Alternatively, a neural network model based on back propagation of errors was developed to assess the nonlinearity of the sought correlations between theoretical descriptors and experimental reaction barriers. A reasonable predictability for the activation barrier of the test set reactions was obtained, which enabled an exploration and interpretation of the significant variables responsible for Diels-Alder interaction between dienes and dienophiles. Thus, studies in the direction of QSABR modelling that provide efficient and fast prediction of activation barriers of the Diels-Alder reactions turn out to be a meaningful alternative to transition state theory based computation.

Bacillus subtilis generates a major specific deletion in pAM beta 1.

OpenAIRE

van der Lelie, D; Venema, G

1987-01-01

pAM beta 1, a 26.5-kilobase plasmid originally isolated from Streptococcus faecalis, was conjugally transferred from Streptococcus lactis to Bacillus subtilis. No conjugal transfer of pAM beta 1 from B. subtilis to S. lactis was observed. In addition, pAM beta 1 which had been reintroduced in S. lactis after cycling through B. subtilis had lost its conjugal transferability to Streptococcus cremoris, although under the same conditions noncycled pAM beta 1 was transferred at high efficiency. Re...

Prediction of radical scavenging activities of anthocyanins applying adaptive neuro-fuzzy inference system (ANFIS) with quantum chemical descriptors.

Science.gov (United States)

Jhin, Changho; Hwang, Keum Taek

2014-08-22

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.

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.

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

KAUST Repository

Khan, Naeemullah; Algarni, Marei Saeed Mohammed; Yezzi, Anthony; Sundaramoorthi, Ganesh

2015-01-01

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.

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.

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

DEFF Research Database (Denmark)

Rasmussen, Birgit; Rindel, Jens Holger

2010-01-01

Regulatory sound insulation requirements for dwellings have existed since the 1950s in some countries and descriptors for evaluation of sound insulation have existed for nearly as long. However, the descriptors have changed considerably over time, from simple arithmetic averaging of frequency bands...... 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...... of the present situation and the benefits of consensus concerning descriptors for airborne and impact sound insulation between dwellings. The descriptors suitable for evaluation should be well-defined under practical situations in buildings and be measurable. Measurement results should be reproducible...

The FREPA Descriptors

DEFF Research Database (Denmark)

Daryai-Hansen, Petra; Jaeger, Catherine

2015-01-01

, 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...

Temperature and relative humidity influence the ripening descriptors of Camembert-type cheeses throughout ripening.

Science.gov (United States)

Leclercq-Perlat, M-N; Sicard, M; Perrot, N; Trelea, I C; Picque, D; Corrieu, G

2015-02-01

Ripening descriptors are the main factors that determine consumers' preferences of soft cheeses. Six descriptors were defined to represent the sensory changes in Camembert cheeses: Penicillium camemberti appearance, cheese odor and rind color, creamy underrind thickness and consistency, and core hardness. To evaluate the effects of the main process parameters on these descriptors, Camembert cheeses were ripened under different temperatures (8, 12, and 16°C) and relative humidity (RH; 88, 92, and 98%). The sensory descriptors were highly dependent on the temperature and RH used throughout ripening in a ripening chamber. All sensory descriptor changes could be explained by microorganism growth, pH, carbon substrate metabolism, and cheese moisture, as well as by microbial enzymatic activities. On d 40, at 8°C and 88% RH, all sensory descriptors scored the worst: the cheese was too dry, its odor and its color were similar to those of the unripe cheese, the underrind was driest, and the core was hardest. At 16°C and 98% RH, the odor was strongly ammonia and the color was dark brown, and the creamy underrind represented the entire thickness of the cheese but was completely runny, descriptors indicative of an over ripened cheese. Statistical analysis showed that the best ripening conditions to achieve an optimum balance between cheese sensory qualities and marketability were 13±1°C and 94±1% RH. Copyright © 2015 American Dairy Science Association. Published by Elsevier Inc. All rights reserved.

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....

Thermal conductivities of (ZrxPu(1-x)/2Am(1-x)/2)N solid solutions

International Nuclear Information System (INIS)

Nishi, Tsuyoshi; Takano, Masahide; Akabori, Mitsuo; Arai, Yasuo

2011-01-01

The thermal conductivity of Zr-based transuranium (TRU) nitride solid solutions is important for designing subcritical cores in nitride-fueled ADS. Some results have been reported concerning the thermal conductivities of (Zr,Pu)N. However, there have been no experimental data on the thermal conductivities of Zr-based nitride solid solutions containing MA. In this study, the authors prepared sintered samples of (Zr x Pu (1-x)/2 Am (1-x)/2) N (x=0.0, 0.58, 0.80) solid solutions. The thermal diffusivity and heat capacity of (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions were measured using a laser flash method and drop calorimetry, respectively. Thermal conductivities were determined from the measured thermal diffusivities, heat capacities and bulk densities over a temperature range of 473 to 1473 K. The thermal conductivities of (Zr 0.58 Pu 0.21 Am 0.21 )N and (Zr 0.80 Pu 0.10 Am 0.10 )N solid solutions were found to be higher than that of (Pu 0.5 Am 0.5 )N due to the high thermal conductivity of ZrN as the principal component, although they were lower than that of ZrN due to the impurifying effect of the transuranium elements. Thus, the thermal conductivities of (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions increased with increasing ZrN concentration. Moreover, in order to help to promote the design study of nitride-fueled ADS, the thermal conductivity of the (Zr x Pu (1-x)/2 Am (1-x)/2) N solid solutions were fitted to an equation using the least squares method. (author)

Fourier-based quantification of renal glomeruli size using Hough transform and shape descriptors.

Science.gov (United States)

Najafian, Sohrab; Beigzadeh, Borhan; Riahi, Mohammad; Khadir Chamazkoti, Fatemeh; Pouramir, Mahdi

2017-11-01

Analysis of glomeruli geometry is important in histopathological evaluation of renal microscopic images. Due to the shape and size disparity of even glomeruli of same kidney, automatic detection of these renal objects is not an easy task. Although manual measurements are time consuming and at times are not very accurate, it is commonly used in medical centers. In this paper, a new method based on Fourier transform following usage of some shape descriptors is proposed to detect these objects and their geometrical parameters. Reaching the goal, a database of 400 regions are selected randomly. 200 regions of which are part of glomeruli and the other 200 regions are not belong to renal corpuscles. ROC curve is used to decide which descriptor could classify two groups better. f_measure, which is a combination of both tpr (true positive rate) and fpr (false positive rate), is also proposed to select optimal threshold for descriptors. Combination of three parameters (solidity, eccentricity, and also mean squared error of fitted ellipse) provided better result in terms of f_measure to distinguish desired regions. Then, Fourier transform of outer edges is calculated to form a complete curve out of separated region(s). The generality of proposed model is verified by use of cross validation method, which resulted tpr of 94%, and fpr of 5%. Calculation of glomerulus' and Bowman's space with use of the algorithm are also compared with a non-automatic measurement done by a renal pathologist, and errors of 5.9%, 5.4%, and 6.26% are resulted in calculation of Capsule area, Bowman space, and glomeruli area, respectively. Having tested different glomeruli with various shapes, the experimental consequences show robustness and reliability of our method. Therefore, it could be used to illustrate renal diseases and glomerular disorders by measuring the morphological changes accurately and expeditiously. Copyright © 2017 Elsevier B.V. All rights reserved.

Visual feature discrimination versus compression ratio for polygonal shape descriptors

Science.gov (United States)

Heuer, Joerg; Sanahuja, Francesc; Kaup, Andre

2000-10-01

In the last decade several methods for low level indexing of visual features appeared. Most often these were evaluated with respect to their discrimination power using measures like precision and recall. Accordingly, the targeted application was indexing of visual data within databases. During the standardization process of MPEG-7 the view on indexing of visual data changed, taking also communication aspects into account where coding efficiency is important. Even if the descriptors used for indexing are small compared to the size of images, it is recognized that there can be several descriptors linked to an image, characterizing different features and regions. Beside the importance of a small memory footprint for the transmission of the descriptor and the memory footprint in a database, eventually the search and filtering can be sped up by reducing the dimensionality of the descriptor if the metric of the matching can be adjusted. Based on a polygon shape descriptor presented for MPEG-7 this paper compares the discrimination power versus memory consumption of the descriptor. Different methods based on quantization are presented and their effect on the retrieval performance are measured. Finally an optimized computation of the descriptor is presented.

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.

Branch length similarity entropy-based descriptors for shape representation

Science.gov (United States)

Kwon, Ohsung; Lee, Sang-Hee

2017-11-01

In previous studies, we showed that the branch length similarity (BLS) entropy profile could be successfully used for the shape recognition such as battle tanks, facial expressions, and butterflies. In the present study, we proposed new descriptors, roundness, symmetry, and surface roughness, for the recognition, which are more accurate and fast in the computation than the previous descriptors. The roundness represents how closely a shape resembles to a circle, the symmetry characterizes how much one shape is similar with another when the shape is moved in flip, and the surface roughness quantifies the degree of vertical deviations of a shape boundary. To evaluate the performance of the descriptors, we used the database of leaf images with 12 species. Each species consisted of 10 - 20 leaf images and the total number of images were 160. The evaluation showed that the new descriptors successfully discriminated the leaf species. We believe that the descriptors can be a useful tool in the field of pattern recognition.

Aggregating Local Descriptors for Epigraphs Recognition

OpenAIRE

Amato, Giuseppe; Falchi, Fabrizio; Rabitti, Fausto; Vadicamo, Lucia

2014-01-01

In this paper, we consider the task of recognizing epigraphs in images such as photos taken using mobile devices. Given a set of 17,155 photos related to 14,560 epigraphs, we used a k-NearestNeighbor approach in order to perform the recognition. The contribution of this work is in evaluating state-of-the-art visual object recognition techniques in this specific context. The experimental results conducted show that Vector of Locally Aggregated Descriptors obtained aggregating SIFT descriptors ...

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.

Excited-state properties from ground-state DFT descriptors: A QSPR approach for dyes.

Science.gov (United States)

Fayet, Guillaume; Jacquemin, Denis; Wathelet, Valérie; Perpète, Eric A; Rotureau, Patricia; Adamo, Carlo

2010-02-26

This work presents a quantitative structure-property relationship (QSPR)-based approach allowing an accurate prediction of the excited-state properties of organic dyes (anthraquinones and azobenzenes) from ground-state molecular descriptors, obtained within the (conceptual) density functional theory (DFT) framework. The ab initio computation of the descriptors was achieved at several levels of theory, so that the influence of the basis set size as well as of the modeling of environmental effects could be statistically quantified. It turns out that, for the entire data set, a statistically-robust four-variable multiple linear regression based on PCM-PBE0/6-31G calculations delivers a R(adj)(2) of 0.93 associated to predictive errors allowing for rapid and efficient dye design. All the selected descriptors are independent of the dye's family, an advantage over previously designed QSPR schemes. On top of that, the obtained accuracy is comparable to the one of the today's reference methods while exceeding the one of hardness-based fittings. QSPR relationships specific to both families of dyes have also been built up. This work paves the way towards reliable and computationally affordable color design for organic dyes. Copyright 2009 Elsevier Inc. All rights reserved.

Synthesis and DFT calculations of some 2-aminothiazoles

Science.gov (United States)

Rezania, Jafar; Behzadi, Hadi; Shockravi, Abbas; Ehsani, Morteza; Akbarzadeh, Elahe

2018-04-01

A series of 2-aminothiazole derivatives have been synthesized by the reaction of acetyl compounds with thiourea and iodine as catalyst under solvent-free condition, a green chemistry method. The quantum chemical calculations at the DFT/B3LYP level of theory in gas phase were carried out for starting acetyl derivatives. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and related reactivity descriptor of acetyl derivatives, as well as, enthalpy of reactions are calculated in order to investigate the reaction properties of acetyl compounds and yields of the reactions. The calculated reactivity descriptors are well correlated to activity of different acetyl derivatives.

Evaluating Color Descriptors for Object and Scene Recognition

NARCIS (Netherlands)

van de Sande, K.E.A.; Gevers, T.; Snoek, C.G.M.

2010-01-01

Image category recognition is important to access visual information on the level of objects and scene types. So far, intensity-based descriptors have been widely used for feature extraction at salient points. To increase illumination invariance and discriminative power, color descriptors have been

RANZAR Body Systems Framework of diagnostic imaging examination descriptors

International Nuclear Information System (INIS)

Pitman, Alexander D.; Penlington, Lisa; Doromal, Darren; Vukolova, Natalia; Slater, Gregory

2014-01-01

A unified and logical system of descriptors for diagnostic imaging examinations and procedures is a desirable resource for radiology in Australia and New Zealand and is needed to support core activities of RANZCR. Existing descriptor systems available in Australia and New Zealand (including the Medicare DIST and the ACC Schedule) have significant limitations and are inappropriate for broader clinical application. An anatomically based grid was constructed, with anatomical structures arranged in rows and diagnostic imaging modalities arranged in columns (including nuclear medicine and positron emission tomography). The grid was segregated into five body systems. The cells at the intersection of an anatomical structure row and an imaging modality column were populated with short, formulaic descriptors of the applicable diagnostic imaging examinations. Clinically illogical or physically impossible combinations were ‘greyed out’. Where the same examination applied to different anatomical structures, the descriptor was kept identical for the purposes of streamlining. The resulting Body Systems Framework of diagnostic imaging examination descriptors lists all the reasonably common diagnostic imaging examinations currently performed in Australia and New Zealand using a unified grid structure allowing navigation by both referrers and radiologists. The Framework has been placed on the RANZCR website and is available for access free of charge by registered users. The Body Systems Framework of diagnostic imaging examination descriptors is a system of descriptors based on relationships between anatomical structures and imaging modalities. The Framework is now available as a resource and reference point for the radiology profession and to support core College activities.

RANZCR Body Systems Framework of diagnostic imaging examination descriptors.

Science.gov (United States)

Pitman, Alexander G; Penlington, Lisa; Doromal, Darren; Slater, Gregory; Vukolova, Natalia

2014-08-01

A unified and logical system of descriptors for diagnostic imaging examinations and procedures is a desirable resource for radiology in Australia and New Zealand and is needed to support core activities of RANZCR. Existing descriptor systems available in Australia and New Zealand (including the Medicare DIST and the ACC Schedule) have significant limitations and are inappropriate for broader clinical application. An anatomically based grid was constructed, with anatomical structures arranged in rows and diagnostic imaging modalities arranged in columns (including nuclear medicine and positron emission tomography). The grid was segregated into five body systems. The cells at the intersection of an anatomical structure row and an imaging modality column were populated with short, formulaic descriptors of the applicable diagnostic imaging examinations. Clinically illogical or physically impossible combinations were 'greyed out'. Where the same examination applied to different anatomical structures, the descriptor was kept identical for the purposes of streamlining. The resulting Body Systems Framework of diagnostic imaging examination descriptors lists all the reasonably common diagnostic imaging examinations currently performed in Australia and New Zealand using a unified grid structure allowing navigation by both referrers and radiologists. The Framework has been placed on the RANZCR website and is available for access free of charge by registered users. The Body Systems Framework of diagnostic imaging examination descriptors is a system of descriptors based on relationships between anatomical structures and imaging modalities. The Framework is now available as a resource and reference point for the radiology profession and to support core College activities. © 2014 The Royal Australian and New Zealand College of Radiologists.

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.

Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

Science.gov (United States)

Jhin, Changho; Hwang, Keum Taek

2015-01-01

One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS) applied quantitative structure-activity relationship models (QSAR) were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

Adaptive Neuro-Fuzzy Inference System Applied QSAR with Quantum Chemical Descriptors for Predicting Radical Scavenging Activities of Carotenoids.

Directory of Open Access Journals (Sweden)

Changho Jhin

Full Text Available One of the physiological characteristics of carotenoids is their radical scavenging activity. In this study, the relationship between radical scavenging activities and quantum chemical descriptors of carotenoids was determined. Adaptive neuro-fuzzy inference system (ANFIS applied quantitative structure-activity relationship models (QSAR were also developed for predicting and comparing radical scavenging activities of carotenoids. Semi-empirical PM6 and PM7 quantum chemical calculations were done by MOPAC. Ionisation energies of neutral and monovalent cationic carotenoids and the product of chemical potentials of neutral and monovalent cationic carotenoids were significantly correlated with the radical scavenging activities, and consequently these descriptors were used as independent variables for the QSAR study. The ANFIS applied QSAR models were developed with two triangular-shaped input membership functions made for each of the independent variables and optimised by a backpropagation method. High prediction efficiencies were achieved by the ANFIS applied QSAR. The R-square values of the developed QSAR models with the variables calculated by PM6 and PM7 methods were 0.921 and 0.902, respectively. The results of this study demonstrated reliabilities of the selected quantum chemical descriptors and the significance of QSAR models.

RAID: a relation-augmented image descriptor

KAUST Repository

Guerrero, Paul; Mitra, Niloy J.; Wonka, Peter

2016-01-01

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.

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.

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......-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...

Character context: a shape descriptor for Arabic handwriting recognition

Science.gov (United States)

Mudhsh, Mohammed; Almodfer, Rolla; Duan, Pengfei; Xiong, Shengwu

2017-11-01

In the handwriting recognition field, designing good descriptors are substantial to obtain rich information of the data. However, the handwriting recognition research of a good descriptor is still an open issue due to unlimited variation in human handwriting. We introduce a "character context descriptor" that efficiently dealt with the structural characteristics of Arabic handwritten characters. First, the character image is smoothed and normalized, then the character context descriptor of 32 feature bins is built based on the proposed "distance function." Finally, a multilayer perceptron with regularization is used as a classifier. On experimentation with a handwritten Arabic characters database, the proposed method achieved a state-of-the-art performance with recognition rate equal to 98.93% and 99.06% for the 66 and 24 classes, respectively.

Three-Dimensional Model Retrieval Using Dynamic Multi-Descriptor Fusion

Institute of Scientific and Technical Information of China (English)

Jau-Ling Shi; Chang-Hsing Lee; Yao-Wen Hou; Po-Ting Yeh

2017-01-01

In this paper, we propose a dynamic multi-descriptor fusion (DMDF) approach to improving the retrieval accuracy of 3-dimensional (3D) model retrieval systems. First, an independent retrieval list is generated by using each individual descriptor. Second, we propose an automatic relevant/irrelevant models selection (ARMS) approach to selecting the relevant and irrelevant 3D models automatically without any user interaction. A weighted distance, in which the weight associated with each individual descriptor is learnt by using the selected relevant and irrelevant models, is used to measure the similarity between two 3D models. Furthermore, a descriptor-dependent adaptive query point movement (AQPM) approach is employed to update every feature vector. This set of new feature vectors is used to index 3D models in the next search process. Four 3D model databases are used to compare the retrieval accuracy of our proposed DMDF approach with several descriptors as well as some well-known information fusion methods. Experimental results have shown that our proposed DMDF approach provides a promising retrieval result and always yields the best retrieval accuracy.

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.

Shape descriptors for mode-shape recognition and model updating

International Nuclear Information System (INIS)

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

2009-01-01

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.

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.

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

International Nuclear Information System (INIS)

Castaneda, Roman; Garcia-Sucerquia, Jorge; Brand, Frank

2003-03-01

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. (author)

Am/Cm Vitrification Process: Pretreatment Material Balance Calculations

International Nuclear Information System (INIS)

Smith, F.G.

2001-01-01

This report documents material balance calculations for the pretreatment steps required to prepare the Americium/Curium solution currently stored in Tank 17.1 in the F-Canyon for vitrification. The material balance uses the latest analysis of the tank contents to provide a best estimate calculation of the expected plant operations during the pretreatment process. The material balance calculations primarily follow the material that directly leads to melter feed. Except for vapor products of the denitration reactions and treatment of supernate from precipitation and precipitate washing, the flowsheet does not include side streams such as acid washes of the empty tanks that would go directly to waste. The calculation also neglects tank heels. This report consolidates previously reported results, corrects some errors found in the spreadsheet and provides a more detailed discussion of the calculation basis

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.

[The use of Cantonese pain descriptors among healthy young adults in Hong Kong].

Science.gov (United States)

Chung, W Y; Wong, C H; Yang, J C; Tan, P P

1998-12-01

The interpretation and expression of pain are closely related to an individual's social and cultural background. To convey messages on pain, language and words (pain descriptors) is particularly significant in assessment and evaluation of pain severity and its management. Therefore, the study of pain descriptors is crucial in clinical practice. It was of exploratory-descriptive design. Samples were recruited by convenience. Data were collected by structured self-administered questionnaire. Data obtained included demographic information and pain descriptors used by the subjects in various pain conditions. Data were analyzed by descriptive statistics. Pain descriptors were categorized according to nature, process, intensity, aggravating factors, accompanying symptoms and behavioral manifestation. Total number of pain descriptors (in Cantonese) based on real pain experience was 3017, mean was 3 (n = 986). The commonest used descriptors was the nature of pain (41%). The intensity of pain constituted 20%. There was no significant difference in the number of pain descriptors between male and female. However, there was a significant difference between the type of pain descriptors used (Mfemale = 526, Mmale = 453, Z = -2.9729, p = 0.0029). There were also significant differences in the use of pain descriptors among the various age groups (X2 = 15.0157, df = 4, P = 0.0047) and educational levels (X2 = 11.2443, df = 4, P = 0.0240). The types of descriptors used increased with an increase in age and education levels. This exploratory-descriptive study explores the use of pain descriptors among Chinese young adults in Hong Kong. The result shows that female use more pain descriptors than male. The pain descriptors that female used are mostly of nature type. The similarities and differences in findings with those of the Ho's (1991) are compared.

Rate constants of hydroxyl radical oxidation of polychlorinated biphenyls in the gas phase: A single−descriptor based QSAR and DFT study

International Nuclear Information System (INIS)

Yang, Zhihui; Luo, Shuang; Wei, Zongsu; Ye, Tiantian; Spinney, Richard; Chen, Dong; Xiao, Ruiyang

2016-01-01

The second‒order rate constants (k) of hydroxyl radical (·OH) with polychlorinated biphenyls (PCBs) in the gas phase are of scientific and regulatory importance for assessing their global distribution and fate in the atmosphere. Due to the limited number of measured k values, there is a need to model the k values for unknown PCBs congeners. In the present study, we developed a quantitative structure–activity relationship (QSAR) model with quantum chemical descriptors using a sequential approach, including correlation analysis, principal component analysis, multi−linear regression, validation, and estimation of applicability domain. The result indicates that the single descriptor, polarizability (α), plays an important role in determining the reactivity with a global standardized function of lnk = −0.054 × α ‒ 19.49 at 298 K. In order to validate the QSAR predicted k values and expand the current k value database for PCBs congeners, an independent method, density functional theory (DFT), was employed to calculate the kinetics and thermodynamics of the gas‒phase ·OH oxidation of 2,4′,5-trichlorobiphenyl (PCB31), 2,2′,4,4′-tetrachlorobiphenyl (PCB47), 2,3,4,5,6-pentachlorobiphenyl (PCB116), 3,3′,4,4′,5,5′-hexachlorobiphenyl (PCB169), and 2,3,3′,4,5,5′,6-heptachlorobiphenyl (PCB192) at 298 K at B3LYP/6–311++G**//B3LYP/6–31 + G** level of theory. The QSAR predicted and DFT calculated k values for ·OH oxidation of these PCB congeners exhibit excellent agreement with the experimental k values, indicating the robustness and predictive power of the single–descriptor based QSAR model we developed. - Highlights: • We developed a single−descriptor based QSAR model for ·OH oxidation of PCBs. • We independently validated the QSAR predicted k values of five PCB congeners with the DFT method. • The QSAR predicted and DFT calculated k for the five PCB congeners exhibit excellent agreement. - We developed a single−descriptor

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.

Analysis Relationship Among Descriptor, References and Citation to Contruct the Inherent Structure of Document Collection

International Nuclear Information System (INIS)

Hasibuan, Zainal A.; Mustangimah

2001-01-01

There are many characteristics can be used to identify a document which cover characteristics of the documents, cited documents, and citing documents This research explored the inherent structure of a document collection as one of main components of information retrieval system. The characteristics examined are: descriptors, references (cited documents), and citations (citing documents). Three independent variables were studied: co-descriptor, bibliographic coupling, and co-citation. A test collection was constructed by searching on a single descriptor i nformation retrieval i n the CD-ROM version of Education Resource Information Clearinghouse (ERIC), covering the period 1981 through 1985. Descriptors were extracted from ERIC; cited and citing documents associated with the test collection were derived from Social Sciences Citation Index (SSCI), covering the period 1981 through 1990. Three hypothesis were tested in this study, that are: (1) the higher the frequency of co-descriptors between documents, the higher the frequencies of their bibliographic coupling and co-citation; (2) the higher the frequency of bibliographic coupling between documents, the higher the frequencies of their co-citation and co-descriptors; and (3) the higher the frequency of co-citation between documents, the higher the frequencies of their co-descriptors and bibliographic coupling. The results showed that all of three hypothesis are supported statistically and there is a significant linear relationship among the observed variables. It is mean that there is a significant relationship among descriptors, references, and citation, so that it can be used to construct the inherent structure of document collection in order to improve information retrieval system performance

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES.

Science.gov (United States)

Toropov, A A; Toropova, A P; Raska, I

2008-04-01

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n=17, R(2)=0.9841, s=0.634, F=931 (training set); n=7, R(2)=0.9928, s=0.773, F=690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n=69, R(2)=0.9872, s=0.156, F=5184 (training set) and n=70, R(2)=0.9841, s=0.179, F=4195 (test set).

Cooperative Control for Multiple Autonomous Vehicles Using Descriptor Functions

Directory of Open Access Journals (Sweden)

Marta Niccolini

2014-01-01

Full Text Available The paper presents a novel methodology for the control management of a swarm of autonomous vehicles. The vehicles, or agents, may have different skills, and be employed for different missions. The methodology is based on the definition of descriptor functions that model the capabilities of the single agent and each task or mission. The swarm motion is controlled by minimizing a suitable norm of the error between agents’ descriptor functions and other descriptor functions which models the entire mission. The validity of the proposed technique is tested via numerical simulation, using different task assignment scenarios.

Distribution of the octopamine receptor AmOA1 in the honey bee brain.

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Irina Sinakevitch

2011-01-01

Full Text Available Octopamine plays an important role in many behaviors in invertebrates. It acts via binding to G protein coupled receptors located on the plasma membrane of responsive cells. Several distinct subtypes of octopamine receptors have been found in invertebrates, yet little is known about the expression pattern of these different receptor subtypes and how each subtype may contribute to different behaviors. One honey bee (Apis mellifera octopamine receptor, AmOA1, was recently cloned and characterized. Here we continue to characterize the AmOA1 receptor by investigating its distribution in the honey bee brain. We used two independent antibodies produced against two distinct peptides in the carboxyl-terminus to study the distribution of the AmOA1 receptor in the honey bee brain. We found that both anti-AmOA1 antibodies revealed labeling of cell body clusters throughout the brain and within the following brain neuropils: the antennal lobes; the calyces, pedunculus, vertical (alpha, gamma and medial (beta lobes of the mushroom body; the optic lobes; the subesophageal ganglion; and the central complex. Double immunofluorescence staining using anti-GABA and anti-AmOA1 receptor antibodies revealed that a population of inhibitory GABAergic local interneurons in the antennal lobes express the AmOA1 receptor in the cell bodies, axons and their endings in the glomeruli. In the mushroom bodies, AmOA1 receptors are expressed in a subpopulation of inhibitory GABAergic feedback neurons that ends in the visual (outer half of basal ring and collar regions and olfactory (lip and inner basal ring region calyx neuropils, as well as in the collar and lip zones of the vertical and medial lobes. The data suggest that one effect of octopamine via AmOA1 in the antennal lobe and mushroom body is to modulate inhibitory neurons.

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...

Overexpression of AmRosea1 Gene Confers Drought and Salt Tolerance in Rice

Directory of Open Access Journals (Sweden)

Mingzhu Dou

2016-12-01

Full Text Available Ectopic expression of the MYB transcription factor of AmROSEA1 from Antirrhinum majus has been reported to change anthocyanin and other metabolites in several species. In this study, we found that overexpression of AmRosea1 significantly improved the tolerance of transgenic rice to drought and salinity stresses. Transcriptome analysis revealed that a considerable number of stress-related genes were affected by exogenous AmRosea1 during both drought and salinity stress treatments. These affected genes are involved in stress signal transduction, the hormone signal pathway, ion homeostasis and the enzymes that remove peroxides. This work suggests that the AmRosea1 gene is a potential candidate for genetic engineering of crops.

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

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

Color Independent Components Based SIFT Descriptors for Object/Scene Classification

Science.gov (United States)

Ai, Dan-Ni; Han, Xian-Hua; Ruan, Xiang; Chen, Yen-Wei

In this paper, we present a novel color independent components based SIFT descriptor (termed CIC-SIFT) for object/scene classification. We first learn an efficient color transformation matrix based on independent component analysis (ICA), which is adaptive to each category in a database. The ICA-based color transformation can enhance contrast between the objects and the background in an image. Then we compute CIC-SIFT descriptors over all three transformed color independent components. Since the ICA-based color transformation can boost the objects and suppress the background, the proposed CIC-SIFT can extract more effective and discriminative local features for object/scene classification. The comparison is performed among seven SIFT descriptors, and the experimental classification results show that our proposed CIC-SIFT is superior to other conventional SIFT descriptors.

Local intensity area descriptor for facial recognition in ideal and noise conditions

Science.gov (United States)

Tran, Chi-Kien; Tseng, Chin-Dar; Chao, Pei-Ju; Ting, Hui-Min; Chang, Liyun; Huang, Yu-Jie; Lee, Tsair-Fwu

2017-03-01

We propose a local texture descriptor, local intensity area descriptor (LIAD), which is applied for human facial recognition in ideal and noisy conditions. Each facial image is divided into small regions from which LIAD histograms are extracted and concatenated into a single feature vector to represent the facial image. The recognition is performed using a nearest neighbor classifier with histogram intersection and chi-square statistics as dissimilarity measures. Experiments were conducted with LIAD using the ORL database of faces (Olivetti Research Laboratory, Cambridge), the Face94 face database, the Georgia Tech face database, and the FERET database. The results demonstrated the improvement in accuracy of our proposed descriptor compared to conventional descriptors [local binary pattern (LBP), uniform LBP, local ternary pattern, histogram of oriented gradients, and local directional pattern]. Moreover, the proposed descriptor was less sensitive to noise and had low histogram dimensionality. Thus, it is expected to be a powerful texture descriptor that can be used for various computer vision problems.

Dissolved organic carbon--contaminant interaction descriptors found by 3D force field calculations.

Science.gov (United States)

Govers, H A J; Krop, H B; Parsons, J R; Tambach, T; Kubicki, J D

2002-03-01

Enthalpies of transfer at 300 K of various partitioning processes were calculated in order to study the suitability of 3D force fields for the calculation of partitioning constants. A 3D fulvic acid (FA) model of dissolved organic carbon (DOC) was built in a MM+ force field using AMI atomic charges and geometrical optimization (GO). 3,5-Dichlorobiphenyl (PCB14), 4,4'-dichlorobiphenyl (PCB15), 1,1,1-trichloro-2,2-bis-(4-chlorophenyl)-ethane (PPDDT) and 2-chloro-4-ethylamino-6-isopropylamino-s-triazine (Atrazine) were inserted into different sites and their interaction energies with FA were calculated. Energies of hydration were calculated and subtracted from FA-contaminant interactions of selected sites. The resulting values for the enthalpies of transfer from water to DOC were 2.8, -1.4, -6.4 and 0.0 kcal/mol for PCB 14, PCB15, PPDDT and Atrazine, respectively. The value of PPDDT compared favorably with the experimental value of -5.0 kcal/mol. Prior to this, the method was studied by the calculation of the enthalpies of vaporization and aqueous solution using various force fields. In the MM + force field GO predicted enthalpies of vaporization deviated by +0.7 (PCB14), +3.6 (PCB15) and -0.7 (PPDDT)kcal/mol from experimental data, whereas enthalpies of aqueous solution deviated by -3.6 (PCB14), +5.8 (PCB15) and +3.7 (PPDDT) kcal/mol. Only for PCB14 the wrong sign of this enthalpy value was predicted. Potential advantages and limitations of the approach were discussed.

Functional Constructivism: In Search of Formal Descriptors.

Science.gov (United States)

Trofimova, Irina

2017-10-01

The Functional Constructivism (FC) paradigm is an alternative to behaviorism and considers behavior as being generated every time anew, based on an individual's capacities, environmental resources and demands. Walter Freeman's work provided us with evidence supporting the FC principles. In this paper we make parallels between gradual construction processes leading to the formation of individual behavior and habits, and evolutionary processes leading to the establishment of biological systems. Referencing evolutionary theory, several formal descriptors of such processes are proposed. These FC descriptors refer to the most universal aspects for constructing consistent structures: expansion of degrees of freedom, integration processes based on internal and external compatibility between systems and maintenance processes, all given in four different classes of systems: (a) Zone of Proximate Development (poorly defined) systems; (b) peer systems with emerging reproduction of multiple siblings; (c) systems with internalized integration of behavioral elements ('cruise controls'); and (d) systems capable of handling low-probability, not yet present events. The recursive dynamics within this set of descriptors acting on (traditional) downward, upward and horizontal directions of evolution, is conceptualized as diagonal evolution, or di-evolution. Two examples applying these FC descriptors to taxonomy are given: classification of the functionality of neuro-transmitters and temperament traits; classification of mental disorders. The paper is an early step towards finding a formal language describing universal tendencies in highly diverse, complex and multi-level transient systems known in ecology and biology as 'contingency cycles.'

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.

Progress in AMS measurement of "1"2"9I and "1"4C at CIAE

International Nuclear Information System (INIS)

Yang Xuran; Dong, K.J.; Shan, J.; He Ming; Xie, L.B.

2013-01-01

Twenty-four years have passed since the AMS was built at China Institute of Atomic Energy (CIAE) in 1989. We have measured "2"3"6U, "1"8"2Hf, "5"9Ni and other elements. Recently, the routine method of measuring the "1"2"9I concentration in air particle samples using AMS have been set up due to it has great advantages to measure long-lived radioisotopes. For the applications, "1"2"9I could be used for monitoring nuclear environment. "1"2"9I was collected in air particle samples after the accident of Fukushima nuclear power plant and measured at the China Institute of Atomic Energy (CIAE) by using AMS, the result show that "1"2"9I derived from FNPP accident had been arrived in Beijing early on March 26th and "1"2"9I concentration had been greatly increased relative to March 20th. On the other hand, a new system to measure "1"4C of AMS will be designed for the application in bio-medical science: urea breath test (UBT). UBT has been carried out widely by using carbon isotope of "1"3C and "1"4C, respectively, in the world. They are two tracers with different measurement methods but applied by the same principle. Optimizing UBT methods with using "1"4C is the priori for the diagnosis of helicobacter pylori in the future. (author)

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. �

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

International Nuclear Information System (INIS)

Gonzales, Gerard Bryan; Smagghe, Guy; Coelus, Sofie; Adriaenssens, Dieter; De Winter, Karel; Desmet, Tom; Raes, Katleen; Van Camp, John

2016-01-01

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"2_S_M_L_R = 0.9911; R"2_P_C_R = 0.9917; R"2_P_L_S = 0.9918) and validation datasets (R"2_S_M_L_R = 0.9489; R"2_P_C_R = 0.9761; R"2_P_L_S = 0.9760). Also, the high cross validated R"2 values indicate that the generated models are robust and highly predictive (Q"2_S_M_L_R = 0.9859; Q"2_P_C_R = 0.9748; Q"2_P_L_S = 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. • Isomeric phenolics were separated in the IMS based on their CCS. • SMLR

Internal rotation of 1-Aryl-3,3-dialkyltriazenes. Comparison of semiempirical molecular orbital calculations with far-infrared, Raman, and NMR spectroscopic results

International Nuclear Information System (INIS)

Panitz, J.C.; Lippert, T.; Wokaun, A.

1994-01-01

PM3 and AM1 semiempirical molecular orbital techniques are used to establish a model for internal rotation about the N 2 -N 3 axis of 1-aryl-3,3-dialkyltriazines. The PM3 method is satisfactory for obtaining agreement between the experimental and calculated results, but the AM1 method has an artifact in the potential energy curve of internal rotation about the N 2 -N 3 axis. 24 refs., 6 figs., 5 tabs

Improved nucleic acid descriptors for siRNA efficacy prediction.

Science.gov (United States)

Sciabola, Simone; Cao, Qing; Orozco, Modesto; Faustino, Ignacio; Stanton, Robert V

2013-02-01

Although considerable progress has been made recently in understanding how gene silencing is mediated by the RNAi pathway, the rational design of effective sequences is still a challenging task. In this article, we demonstrate that including three-dimensional descriptors improved the discrimination between active and inactive small interfering RNAs (siRNAs) in a statistical model. Five descriptor types were used: (i) nucleotide position along the siRNA sequence, (ii) nucleotide composition in terms of presence/absence of specific combinations of di- and trinucleotides, (iii) nucleotide interactions by means of a modified auto- and cross-covariance function, (iv) nucleotide thermodynamic stability derived by the nearest neighbor model representation and (v) nucleic acid structure flexibility. The duplex flexibility descriptors are derived from extended molecular dynamics simulations, which are able to describe the sequence-dependent elastic properties of RNA duplexes, even for non-standard oligonucleotides. The matrix of descriptors was analysed using three statistical packages in R (partial least squares, random forest, and support vector machine), and the most predictive model was implemented in a modeling tool we have made publicly available through SourceForge. Our implementation of new RNA descriptors coupled with appropriate statistical algorithms resulted in improved model performance for the selection of siRNA candidates when compared with publicly available siRNA prediction tools and previously published test sets. Additional validation studies based on in-house RNA interference projects confirmed the robustness of the scoring procedure in prospective studies.

Counting efficiency of the lung monitor for sup 2 sup 4 sup 1 Am

CERN Document Server

Kinase, S; Sekiguchi, M

2003-01-01

The counting efficiencies of two lung monitor systems, phoswich detector system and germanium detector system, were measured for lungs and liver loaded with sup 2 sup 4 sup 1 Am in the Japan Atomic Energy Research Institute (JAERI) phantom. It was found that the germanium detector system for sup 2 sup 4 sup 1 Am loaded lungs counting gives the full-energy peak predominated by the absorption of the gamma-ray photon in a single photoelectric interaction and is less sensitive to sup 2 sup 4 sup 1 Am loaded liver. The sup 2 sup 4 sup 1 Am loaded lung activities could be reasonably estimated using germanium detector system rather than phoswich detector system.

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

Directory of Open Access Journals (Sweden)

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.

Ligand Electron Density Shape Recognition Using 3D Zernike Descriptors

Science.gov (United States)

Gunasekaran, Prasad; Grandison, Scott; Cowtan, Kevin; Mak, Lora; Lawson, David M.; Morris, Richard J.

We present a novel approach to crystallographic ligand density interpretation based on Zernike shape descriptors. Electron density for a bound ligand is expanded in an orthogonal polynomial series (3D Zernike polynomials) and the coefficients from this expansion are employed to construct rotation-invariant descriptors. These descriptors can be compared highly efficiently against large databases of descriptors computed from other molecules. In this manuscript we describe this process and show initial results from an electron density interpretation study on a dataset containing over a hundred OMIT maps. We could identify the correct ligand as the first hit in about 30 % of the cases, within the top five in a further 30 % of the cases, and giving rise to an 80 % probability of getting the correct ligand within the top ten matches. In all but a few examples, the top hit was highly similar to the correct ligand in both shape and chemistry. Further extensions and intrinsic limitations of the method are discussed.

Improving scale invariant feature transform-based descriptors with shape-color alliance robust feature

Science.gov (United States)

Wang, Rui; Zhu, Zhengdan; Zhang, Liang

2015-05-01

Constructing appropriate descriptors for interest points in image matching is a critical aspect task in computer vision and pattern recognition. A method as an extension of the scale invariant feature transform (SIFT) descriptor called shape-color alliance robust feature (SCARF) descriptor is presented. To address the problem that SIFT is designed mainly for gray images and lack of global information for feature points, the proposed approach improves the SIFT descriptor by means of a concentric-rings model, as well as integrating the color invariant space and shape context with SIFT to construct the SCARF descriptor. The SCARF method developed is more robust than the conventional SIFT with respect to not only the color and photometrical variations but also the measuring similarity as a global variation between two shapes. A comparative evaluation of different descriptors is carried out showing that the SCARF approach provides better results than the other four state-of-the-art related methods.

NOTE - Characterization of genetic variability among common bean genotypes by morphological descriptors

Directory of Open Access Journals (Sweden)

Marilene Santos de Lima

2012-01-01

Full Text Available The purpose of this study was to characterize the genetic variability in 100 genotypes of the Active Germplasm Bank of common bean of the Federal University of Viçosa, by morphological descriptors, classify them in groups of genetic similarity and to identify the degree of relevance of descriptors of genetic divergence. The genotypes were evaluated based on 22 quantitative and qualitative morphological descriptors. The highyielding genotypes V 7936, Gold Gate, LM 95103904, 1829 S 349 Venezuela, and PF 9029975, CNFC 9454 andFe 732015, with upright growth, have potential for use as parents in common bean breeding programs. By genetic divergence analysis, the genotypes were clustered in eight groups of genetic dissimilarity. By methods of principal components, 9 of the 22 descriptors were eliminated, for being redundant or little variable, suggesting that 10-20 morphological descriptors can be used in studies of characterization of genetic variation.

Prediction of the Formulation Dependence of the Glass Transition Temperature for Amine-Epoxy Copolymers Using a Quantitative Structure-Property Relationship Based on the AM1 Method

National Research Council Canada - National Science Library

Morrill, Jason

2004-01-01

A designer Quantitative Structure-Property Relationsbip (QSPR) based upon molecular properties calculated using the AM1 semi-empirical quantum mechanical metbod was developed to predict the glass transition temperature (Tg...

Decommissioning strategy for reactor AM, Russian Federation

International Nuclear Information System (INIS)

Suvorov, A.P.; Mukhamadeev, R.I.

2002-01-01

This paper presents the results of studies into the various aspects of decommissioning the oldest Russian research reactor, the AM reactor. Experimental and calculation results of a study to determine the inventory of long lived radioactive materials at the AM reactor are presented, along with a comparison to comparable data for other similar reactors. An analysis, by calculation, of the decay time needed to allow manual dismantling of the reactor vessel and stack, without remote operated equipment, defined it as 90 years. The possibility of burning most of the irradiated graphite to decrease the amount of long lived radioactive wastes was confirmed. The problems associated with the dismantling of the reactor components, contaminated with radioactive corrosion products, were analyzed. A decommissioning strategy for reactor AM was formed which is deferred dismantling, placing most of the radiological areas into long term safe enclosure. An overall decommissioning plan for reactor AM is given. (author)

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space.

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Koutsoukas, Alexios; Paricharak, Shardul; Galloway, Warren R J D; Spring, David R; Ijzerman, Adriaan P; Glen, Robert C; Marcus, David; Bender, Andreas

2014-01-27

Chemical diversity is a widely applied approach to select structurally diverse subsets of molecules, often with the objective of maximizing the number of hits in biological screening. While many methods exist in the area, few systematic comparisons using current descriptors in particular with the objective of assessing diversity in bioactivity space have been published, and this shortage is what the current study is aiming to address. In this work, 13 widely used molecular descriptors were compared, including fingerprint-based descriptors (ECFP4, FCFP4, MACCS keys), pharmacophore-based descriptors (TAT, TAD, TGT, TGD, GpiDAPH3), shape-based descriptors (rapid overlay of chemical structures (ROCS) and principal moments of inertia (PMI)), a connectivity-matrix-based descriptor (BCUT), physicochemical-property-based descriptors (prop2D), and a more recently introduced molecular descriptor type (namely, "Bayes Affinity Fingerprints"). We assessed both the similar behavior of the descriptors in assessing the diversity of chemical libraries, and their ability to select compounds from libraries that are diverse in bioactivity space, which is a property of much practical relevance in screening library design. This is particularly evident, given that many future targets to be screened are not known in advance, but that the library should still maximize the likelihood of containing bioactive matter also for future screening campaigns. Overall, our results showed that descriptors based on atom topology (i.e., fingerprint-based descriptors and pharmacophore-based descriptors) correlate well in rank-ordering compounds, both within and between descriptor types. On the other hand, shape-based descriptors such as ROCS and PMI showed weak correlation with the other descriptors utilized in this study, demonstrating significantly different behavior. We then applied eight of the molecular descriptors compared in this study to sample a diverse subset of sample compounds (4%) from an

New polynomial-based molecular descriptors with low degeneracy.

Directory of Open Access Journals (Sweden)

Matthias Dehmer

Full Text Available In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set. By using the zeros of the obtained polynomial, we additionally define some novel spectral descriptors. Compared with those based on computing the ordinary characteristic polynomial of a graph, we perform a numerical study using real chemical databases. We obtain that the novel descriptors do have a high discrimination power.

Discovery of rare protein-coding genes in model methylotroph Methylobacterium extorquens AM1.

Science.gov (United States)

Kumar, Dhirendra; Mondal, Anupam Kumar; Yadav, Amit Kumar; Dash, Debasis

2014-12-01

Proteogenomics involves the use of MS to refine annotation of protein-coding genes and discover genes in a genome. We carried out comprehensive proteogenomic analysis of Methylobacterium extorquens AM1 (ME-AM1) from publicly available proteomics data with a motive to improve annotation for methylotrophs; organisms capable of surviving in reduced carbon compounds such as methanol. Besides identifying 2482(50%) proteins, 29 new genes were discovered and 66 annotated gene models were revised in ME-AM1 genome. One such novel gene is identified with 75 peptides, lacks homolog in other methylobacteria but has glycosyl transferase and lipopolysaccharide biosynthesis protein domains, indicating its potential role in outer membrane synthesis. Many novel genes are present only in ME-AM1 among methylobacteria. Distant homologs of these genes in unrelated taxonomic classes and low GC-content of few genes suggest lateral gene transfer as a potential mode of their origin. Annotations of methylotrophy related genes were also improved by the discovery of a short gene in methylotrophy gene island and redefining a gene important for pyrroquinoline quinone synthesis, essential for methylotrophy. The combined use of proteogenomics and rigorous bioinformatics analysis greatly enhanced the annotation of protein-coding genes in model methylotroph ME-AM1 genome. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Multimodal image registration based on binary gradient angle descriptor.

Science.gov (United States)

Jiang, Dongsheng; Shi, Yonghong; Yao, Demin; Fan, Yifeng; Wang, Manning; Song, Zhijian

2017-12-01

Multimodal image registration plays an important role in image-guided interventions/therapy and atlas building, and it is still a challenging task due to the complex intensity variations in different modalities. The paper addresses the problem and proposes a simple, compact, fast and generally applicable modality-independent binary gradient angle descriptor (BGA) based on the rationale of gradient orientation alignment. The BGA can be easily calculated at each voxel by coding the quadrant in which a local gradient vector falls, and it has an extremely low computational complexity, requiring only three convolutions, two multiplication operations and two comparison operations. Meanwhile, the binarized encoding of the gradient orientation makes the BGA more resistant to image degradations compared with conventional gradient orientation methods. The BGA can extract similar feature descriptors for different modalities and enable the use of simple similarity measures, which makes it applicable within a wide range of optimization frameworks. The results for pairwise multimodal and monomodal registrations between various images (T1, T2, PD, T1c, Flair) consistently show that the BGA significantly outperforms localized mutual information. The experimental results also confirm that the BGA can be a reliable alternative to the sum of absolute difference in monomodal image registration. The BGA can also achieve an accuracy of [Formula: see text], similar to that of the SSC, for the deformable registration of inhale and exhale CT scans. Specifically, for the highly challenging deformable registration of preoperative MRI and 3D intraoperative ultrasound images, the BGA achieves a similar registration accuracy of [Formula: see text] compared with state-of-the-art approaches, with a computation time of 18.3 s per case. The BGA improves the registration performance in terms of both accuracy and time efficiency. With further acceleration, the framework has the potential for

QSPR study of absorption maxima of organic dyes for dye-sensitized solar cells based on 3D descriptors

Science.gov (United States)

Xu, Jie; Zhang, Hui; Wang, Lei; Liang, Guijie; Wang, Luoxin; Shen, Xiaolin; Xu, Weilin

2010-07-01

A quantitative structure-property relationship (QSPR) study was performed for the prediction of the absorption maxima ( λmax) of organic dyes for dye-sensitized solar cells (DSSCs). The entire set of 70 dyes was divided into a training set of 53 dyes and a test set of 17 dyes according to Kennard and Stones algorithm. Three-dimensional (3D) descriptors were calculated to represent the dye molecules. A ten-descriptor model, with a squared correlation coefficient ( R2) of 0.9543 and a standard error of estimation ( s) of 14.7 nm, was produced by using the stepwise multilinear regression analysis (MLRA) on the training set. The reliability of the proposed model was further illustrated using various evaluation techniques: leave-one-out cross-validation procedure, randomization tests, and validation through the external test set. All descriptors involved in the model were derived solely from the chemical structure of the dye molecules, which makes the model very useful to estimate the λmax of dyes before they are actually synthesized.

The effects of variant descriptors on the potential effectiveness of plain packaging.

Science.gov (United States)

Borland, Ron; Savvas, Steven

2014-01-01

To examine the effects that variant descriptor labels on cigarette packs have on smokers' perceptions of those packs and the cigarettes contained within. As part of two larger web-based studies (each involved 160 young adult ever-smokers 18-29 years old), respondents were shown a computer image of a plain cigarette pack and sets of related variant descriptors. The sets included terms that varied in terms of descriptors of colours as names, flavour strength, degrees of filter venting, filter types, quality, type of cigarette and numbers. For each set, respondents rated the highest and lowest of two or three of the following four characteristics: quality, strongest or weakest in taste, delivers most or least tar/nicotine, and most or least level of harm. There were significant differences on all four ratings. Quality ratings were the least differentiated. Except for colour descriptors, where 'Gold' rated high in quality but medium in other ratings, ratings of quality, harm, strength and delivery were all positively associated when rated on the same descriptors. Descriptor labels on cigarette packs, can affect smokers' perceptions of the characteristics of the cigarettes contained within. Therefore, they are a potential means by which product differentiation can occur. In particular, having variants differing in perceived strength while not differing in deliveries of harmful ingredients is particularly problematic. Any packaging policy should take into account the possibility that variant descriptors can mislead smokers into making inappropriate product attributions.

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...

Improving scale invariant feature transform with local color contrastive descriptor for image classification

Science.gov (United States)

Guo, Sheng; Huang, Weilin; Qiao, Yu

2017-01-01

Image representation and classification are two fundamental tasks toward version understanding. Shape and texture provide two key features for visual representation and have been widely exploited in a number of successful local descriptors, e.g., scale invariant feature transform (SIFT), local binary pattern descriptor, and histogram of oriented gradient. Unlike these gradient-based descriptors, this paper presents a simple yet efficient local descriptor, named local color contrastive descriptor (LCCD), which captures the contrastive aspects among local regions or color channels for image representation. LCCD is partly inspired by the neural science facts that color contrast plays important roles in visual perception and there exist strong linkages between color and shape. We leverage f-divergence as a robust measure to estimate the contrastive features between different spatial locations and multiple channels. Our descriptor enriches local image representation with both color and contrast information. Due to that LCCD does not explore any gradient information, individual LCCD does not yield strong performance. But we verified experimentally that LCCD can compensate strongly SIFT. Extensive experimental results on image classification show that our descriptor improves the performance of SIFT substantially by combination on three challenging benchmarks, including MIT Indoor-67 database, SUN397, and PASCAL VOC 2007.

Application of the Fourier descriptors method to the morphological classification of particles in geological materials

International Nuclear Information System (INIS)

Manzanas Lopez, J.; Santiago Buey, C.

2010-01-01

This study focuses on the use of Fourier descriptors to quantitatively describe the morphology of particles aggregates or pores in geological materials. Firstly, the mathematical fundaments of the method are explained. Then, the Fourier descriptors method is applied to the Krumbein Scale, a system of measuring roundness and sphericity of particles. the analysis of the comparison shows that there is good correlation between the Sphericity parameter at the Krumbein classifications and the value of the modulus of the Fourier descriptor No-1. This good correlation, along with the mathematical precision which allows to prevent subjective valorisations in the morphological description, corroborates the validity of the method to quantify the sphericity elongation of particles in geological materials. (Author) 12 refs.

Stereo matching based on SIFT descriptor with illumination and camera invariance

Science.gov (United States)

Niu, Haitao; Zhao, Xunjie; Li, Chengjin; Peng, Xiang

2010-10-01

Stereo matching is the process of finding corresponding points in two or more images. The description of interest points is a critical aspect of point correspondence which is vital in stereo matching. SIFT descriptor has been proven to be better on the distinctiveness and robustness than other local descriptors. However, SIFT descriptor does not involve color information of feature point which provides powerfully distinguishable feature in matching tasks. Furthermore, in a real scene, image color are affected by various geometric and radiometric factors,such as gamma correction and exposure. These situations are very common in stereo images. For this reason, the color recorded by a camera is not a reliable cue, and the color consistency assumption is no longer valid between stereo images in real scenes. Hence the performance of other SIFT-based stereo matching algorithms can be severely degraded under the radiometric variations. In this paper, we present a new improved SIFT stereo matching algorithms that is invariant to various radiometric variations between left and right images. Unlike other improved SIFT stereo matching algorithms, we explicitly employ the color formation model with the parameters of lighting geometry, illuminant color and camera gamma in SIFT descriptor. Firstly, we transform the input color images to log-chromaticity color space, thus a linear relationship can be established. Then, we use a log-polar histogram to build three color invariance components for SIFT descriptor. So that our improved SIFT descriptor is invariant to lighting geometry, illuminant color and camera gamma changes between left and right images. Then we can match feature points between two images and use SIFT descriptor Euclidean distance as a geometric measure in our data sets to make it further accurate and robust. Experimental results show that our method is superior to other SIFT-based algorithms including conventional stereo matching algorithms under various

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

Directory of Open Access Journals (Sweden)

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.

Externally predictive quantitative modeling of supercooled liquid vapor pressure of polychlorinated-naphthalenes through electron-correlation based quantum-mechanical descriptors.

Science.gov (United States)

Vikas; Chayawan

2014-01-01

For predicting physico-chemical properties related to environmental fate of molecules, quantitative structure-property relationships (QSPRs) are valuable tools in environmental chemistry. For developing a QSPR, molecular descriptors computed through quantum-mechanical methods are generally employed. The accuracy of a quantum-mechanical method, however, rests on the amount of electron-correlation estimated by the method. In this work, single-descriptor QSPRs for supercooled liquid vapor pressure of chloronaphthalenes and polychlorinated-naphthalenes are developed using molecular descriptors based on the electron-correlation contribution of the quantum-mechanical descriptor. The quantum-mechanical descriptors for which the electron-correlation contribution is analyzed include total-energy, mean polarizability, dipole moment, frontier orbital (HOMO/LUMO) energy, and density-functional theory (DFT) based descriptors, namely, absolute electronegativity, chemical hardness, and electrophilicity index. A total of 40 single-descriptor QSPRs were developed using molecular descriptors computed with advanced semi-empirical (SE) methods, namely, RM1, PM7, and ab intio methods, namely, Hartree-Fock and DFT. The developed QSPRs are validated using state-of-the-art external validation procedures employing an external prediction set. From the comparison of external predictivity of the models, it is observed that the single-descriptor QSPRs developed using total energy and correlation energy are found to be far more robust and predictive than those developed using commonly employed descriptors such as HOMO/LUMO energy and dipole moment. The work proposes that if real external predictivity of a QSPR model is desired to be explored, particularly, in terms of intra-molecular interactions, correlation-energy serves as a more appropriate descriptor than the polarizability. However, for developing QSPRs, computationally inexpensive advanced SE methods such as PM7 can be more reliable than

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. .

Predicting CT Image From MRI Data Through Feature Matching With Learned Nonlinear Local Descriptors.

Science.gov (United States)

Yang, Wei; Zhong, Liming; Chen, Yang; Lin, Liyan; Lu, Zhentai; Liu, Shupeng; Wu, Yao; Feng, Qianjin; Chen, Wufan

2018-04-01

Attenuation correction for positron-emission tomography (PET)/magnetic resonance (MR) hybrid imaging systems and dose planning for MR-based radiation therapy remain challenging due to insufficient high-energy photon attenuation information. We present a novel approach that uses the learned nonlinear local descriptors and feature matching to predict pseudo computed tomography (pCT) images from T1-weighted and T2-weighted magnetic resonance imaging (MRI) data. The nonlinear local descriptors are obtained by projecting the linear descriptors into the nonlinear high-dimensional space using an explicit feature map and low-rank approximation with supervised manifold regularization. The nearest neighbors of each local descriptor in the input MR images are searched in a constrained spatial range of the MR images among the training dataset. Then the pCT patches are estimated through k-nearest neighbor regression. The proposed method for pCT prediction is quantitatively analyzed on a dataset consisting of paired brain MRI and CT images from 13 subjects. Our method generates pCT images with a mean absolute error (MAE) of 75.25 ± 18.05 Hounsfield units, a peak signal-to-noise ratio of 30.87 ± 1.15 dB, a relative MAE of 1.56 ± 0.5% in PET attenuation correction, and a dose relative structure volume difference of 0.055 ± 0.107% in , as compared with true CT. The experimental results also show that our method outperforms four state-of-the-art methods.

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

International Nuclear Information System (INIS)

Liu Huanxiang; Yao Xiaojun; Liu Mancang; Hu Zhide; Fan Botao

2006-01-01

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 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

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.

Disturbance from Am-241 Photons of the Cellular Dose by Am-241 Alpha Emissions: Am-241 as an alternative source of alpha particles to radon daughters

International Nuclear Information System (INIS)

Lee, Ki-Man; Kim, Eun-Hee

2015-01-01

The Radiation Bioengineering Laboratory (RadBio Lab) at Seoul National University (SNU) has built an Am-241 alpha particle irradiator for study of cellular responses to radiation from radon daughters. The radon daughters of concern that cause internal exposure from inhalation of radon-contaminated air are Po-218, Po-214 and Po-210. In their alpha decay schemes, the yields of photon emissions are negligible. Unfortunately, Am-241, the source of alpha irradiator in RadBio Lab, emits photons at every alpha decay while transforming to Np-237 of long half-life. Employing Am-241 as the source simulating radon daughters, therefore, requires that photon emissions from Am-241 be specified in term of dose contribution. In this study, Monte Carlo calculations have been made to characterize dose contributions of Am-241 photon emissions. This study confirms that disturbance from Am-241 photon emissions of the cellular dose by Am-241 alpha emissions is negligible. Dose contamination fraction from photon emissions was 8.02 .. 10 -6 at 25 mm SSD at maximum. Also, note that LET in tissue-equivalent medium varies within about 20% for alpha particles at energies over 5 MeV

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.

Descriptor Data Bank (DDB): A Cloud Platform for Multiperspective Modeling of Protein-Ligand Interactions.

Science.gov (United States)

Ashtawy, Hossam M; Mahapatra, Nihar R

2018-01-22

Protein-ligand (PL) interactions play a key role in many life processes such as molecular recognition, molecular binding, signal transmission, and cell metabolism. Examples of interaction forces include hydrogen bonding, hydrophobic effects, steric clashes, electrostatic contacts, and van der Waals attractions. Currently, a large number of hypotheses and perspectives to model these interaction forces are scattered throughout the literature and largely forgotten. Instead, had they been assembled and utilized collectively, they would have substantially improved the accuracy of predicting binding affinity of protein-ligand complexes. In this work, we present Descriptor Data Bank (DDB), a data-driven platform on the cloud for facilitating multiperspective modeling of PL interactions. DDB is an open-access hub for depositing, hosting, executing, and sharing descriptor extraction tools and data for a large number of interaction modeling hypotheses. The platform also implements a machine-learning (ML) toolbox for automatic descriptor filtering and analysis and scoring function (SF) fitting and prediction. The descriptor filtering module is used to filter out irrelevant and/or noisy descriptors and to produce a compact subset from all available features. We seed DDB with 16 diverse descriptor extraction tools developed in-house and collected from the literature. The tools altogether generate over 2700 descriptors that characterize (i) proteins, (ii) ligands, and (iii) protein-ligand complexes. The in-house descriptors we extract are protein-specific which are based on pairwise primary and tertiary alignment of protein structures followed by clustering and trilateration. We built and used DDB's ML library to fit SFs to the in-house descriptors and those collected from the literature. We then evaluated them on several data sets that were constructed to reflect real-world drug screening scenarios. We found that multiperspective SFs that were constructed using a large number

Automatic summarization of soccer highlights using audio-visual descriptors.

Science.gov (United States)

Raventós, A; Quijada, R; Torres, Luis; Tarrés, Francesc

2015-01-01

Automatic summarization generation of sports video content has been object of great interest for many years. Although semantic descriptions techniques have been proposed, many of the approaches still rely on low-level video descriptors that render quite limited results due to the complexity of the problem and to the low capability of the descriptors to represent semantic content. In this paper, a new approach for automatic highlights summarization generation of soccer videos using audio-visual descriptors is presented. The approach is based on the segmentation of the video sequence into shots that will be further analyzed to determine its relevance and interest. Of special interest in the approach is the use of the audio information that provides additional robustness to the overall performance of the summarization system. For every video shot a set of low and mid level audio-visual descriptors are computed and lately adequately combined in order to obtain different relevance measures based on empirical knowledge rules. The final summary is generated by selecting those shots with highest interest according to the specifications of the user and the results of relevance measures. A variety of results are presented with real soccer video sequences that prove the validity of the approach.

Electrochemical investigations of La, Nd and Am in molten chloride salts in view of Am/Ln partitioning

International Nuclear Information System (INIS)

Pernel, C.; Serp, J.; Ougier, M.; Malmbeck, R.; Glatz, J.P.

2001-01-01

The electrochemical behaviour of La, Nd and Am has been investigated in molten LiCl-KCl eutectic. La shows a reversible single reduction/oxidation step controlled by mass transfer. The electrochemical reduction of Nd and Am proceeds via a two steps process, i.e. the reduction of trivalent species (Nd(III) and Am(III)) leading to Nd(II) and Am(II) species which are reduced at more negative potentials to form metallic deposits. Diffusion coefficients of La, Nd and Am have been calculated and are in reasonable agreement with literature data. Electro-depositions of La and Nd have been carried out onto solid Ni and liquid Cd cathodes. Much higher deposition efficiency is obtained for La compared to Nd on a solid cathode. This is an effect of the multi-valent nature of Nd in the chloride melts. (author)

Electrochemical investigations of La, Nd and Am in molten chloride salts in view of Am/Ln partitioning

Energy Technology Data Exchange (ETDEWEB)

Pernel, C.; Serp, J.; Ougier, M.; Malmbeck, R.; Glatz, J.P. [European Commission, JRC, ITU, Karlsruhe (Germany)

2001-07-01

The electrochemical behaviour of La, Nd and Am has been investigated in molten LiCl-KCl eutectic. La shows a reversible single reduction/oxidation step controlled by mass transfer. The electrochemical reduction of Nd and Am proceeds via a two steps process, i.e. the reduction of trivalent species (Nd(III) and Am(III)) leading to Nd(II) and Am(II) species which are reduced at more negative potentials to form metallic deposits. Diffusion coefficients of La, Nd and Am have been calculated and are in reasonable agreement with literature data. Electro-depositions of La and Nd have been carried out onto solid Ni and liquid Cd cathodes. Much higher deposition efficiency is obtained for La compared to Nd on a solid cathode. This is an effect of the multi-valent nature of Nd in the chloride melts. (author)

Universal fragment descriptors for predicting properties of inorganic crystals

Science.gov (United States)

Isayev, Olexandr; Oses, Corey; Toher, Cormac; Gossett, Eric; Curtarolo, Stefano; Tropsha, Alexander

2017-06-01

Although historically materials discovery has been driven by a laborious trial-and-error process, knowledge-driven materials design can now be enabled by the rational combination of Machine Learning methods and materials databases. Here, data from the AFLOW repository for ab initio calculations is combined with Quantitative Materials Structure-Property Relationship models to predict important properties: metal/insulator classification, band gap energy, bulk/shear moduli, Debye temperature and heat capacities. The prediction's accuracy compares well with the quality of the training data for virtually any stoichiometric inorganic crystalline material, reciprocating the available thermomechanical experimental data. The universality of the approach is attributed to the construction of the descriptors: Property-Labelled Materials Fragments. The representations require only minimal structural input allowing straightforward implementations of simple heuristic design rules.

Music Identification System Using MPEG-7 Audio Signature Descriptors

Science.gov (United States)

You, Shingchern D.; Chen, Wei-Hwa; Chen, Woei-Kae

2013-01-01

This paper describes a multiresolution system based on MPEG-7 audio signature descriptors for music identification. Such an identification system may be used to detect illegally copied music circulated over the Internet. In the proposed system, low-resolution descriptors are used to search likely candidates, and then full-resolution descriptors are used to identify the unknown (query) audio. With this arrangement, the proposed system achieves both high speed and high accuracy. To deal with the problem that a piece of query audio may not be inside the system's database, we suggest two different methods to find the decision threshold. Simulation results show that the proposed method II can achieve an accuracy of 99.4% for query inputs both inside and outside the database. Overall, it is highly possible to use the proposed system for copyright control. PMID:23533359

Music Identification System Using MPEG-7 Audio Signature Descriptors

Directory of Open Access Journals (Sweden)

Shingchern D. You

2013-01-01

Full Text Available This paper describes a multiresolution system based on MPEG-7 audio signature descriptors for music identification. Such an identification system may be used to detect illegally copied music circulated over the Internet. In the proposed system, low-resolution descriptors are used to search likely candidates, and then full-resolution descriptors are used to identify the unknown (query audio. With this arrangement, the proposed system achieves both high speed and high accuracy. To deal with the problem that a piece of query audio may not be inside the system’s database, we suggest two different methods to find the decision threshold. Simulation results show that the proposed method II can achieve an accuracy of 99.4% for query inputs both inside and outside the database. Overall, it is highly possible to use the proposed system for copyright control.

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...

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

Directory of Open Access Journals (Sweden)

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.

Breast density pattern characterization by histogram features and texture descriptors

Directory of Open Access Journals (Sweden)

Pedro Cunha Carneiro

2017-04-01

Full Text Available Abstract Introduction Breast cancer is the first leading cause of death for women in Brazil as well as in most countries in the world. Due to the relation between the breast density and the risk of breast cancer, in medical practice, the breast density classification is merely visual and dependent on professional experience, making this task very subjective. The purpose of this paper is to investigate image features based on histograms and Haralick texture descriptors so as to separate mammographic images into categories of breast density using an Artificial Neural Network. Methods We used 307 mammographic images from the INbreast digital database, extracting histogram features and texture descriptors of all mammograms and selecting them with the K-means technique. Then, these groups of selected features were used as inputs of an Artificial Neural Network to classify the images automatically into the four categories reported by radiologists. Results An average accuracy of 92.9% was obtained in a few tests using only some of the Haralick texture descriptors. Also, the accuracy rate increased to 98.95% when texture descriptors were mixed with some features based on a histogram. Conclusion Texture descriptors have proven to be better than gray levels features at differentiating the breast densities in mammographic images. From this paper, it was possible to automate the feature selection and the classification with acceptable error rates since the extraction of the features is suitable to the characteristics of the images involving the problem.

Discriminating Power of FISWG Characteristic Descriptors Under Different Forensic Use Cases

NARCIS (Netherlands)

Zeinstra, Christopher Gerard; Veldhuis, Raymond N.J.; Spreeuwers, Lieuwe Jan

2016-01-01

FISWG characteristic descriptors are facial features that can be used for evidence evaluation during forensic case work. In this paper we investigate the discriminating power of a biometric system that uses these characteristic descriptors as features under different forensic use cases. We show that

Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign

Science.gov (United States)

Sliwoski, Gregory; Mendenhall, Jeffrey; Meiler, Jens

2016-03-01

Quantitative structure-activity relationship (QSAR) is a branch of computer aided drug discovery that relates chemical structures to biological activity. Two well established and related QSAR descriptors are two- and three-dimensional autocorrelation (2DA and 3DA). These descriptors encode the relative position of atoms or atom properties by calculating the separation between atom pairs in terms of number of bonds (2DA) or Euclidean distance (3DA). The sums of all values computed for a given small molecule are collected in a histogram. Atom properties can be added with a coefficient that is the product of atom properties for each pair. This procedure can lead to information loss when signed atom properties are considered such as partial charge. For example, the product of two positive charges is indistinguishable from the product of two equivalent negative charges. In this paper, we present variations of 2DA and 3DA called 2DA_Sign and 3DA_Sign that avoid information loss by splitting unique sign pairs into individual histograms. We evaluate these variations with models trained on nine datasets spanning a range of drug target classes. Both 2DA_Sign and 3DA_Sign significantly increase model performance across all datasets when compared with traditional 2DA and 3DA. Lastly, we find that limiting 3DA_Sign to maximum atom pair distances of 6 Å instead of 12 Å further increases model performance, suggesting that conformational flexibility may hinder performance with longer 3DA descriptors. Consistent with this finding, limiting the number of bonds in 2DA_Sign from 11 to 5 fails to improve performance.

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. Copyright © 2015 Elsevier B.V. All rights reserved.

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.

Innovative design method of automobile profile based on Fourier descriptor

Science.gov (United States)

Gao, Shuyong; Fu, Chaoxing; Xia, Fan; Shen, Wei

2017-10-01

Aiming at the innovation of the contours of automobile side, this paper presents an innovative design method of vehicle side profile based on Fourier descriptor. The design flow of this design method is: pre-processing, coordinate extraction, standardization, discrete Fourier transform, simplified Fourier descriptor, exchange descriptor innovation, inverse Fourier transform to get the outline of innovative design. Innovative concepts of the innovative methods of gene exchange among species and the innovative methods of gene exchange among different species are presented, and the contours of the innovative design are obtained separately. A three-dimensional model of a car is obtained by referring to the profile curve which is obtained by exchanging xenogeneic genes. The feasibility of the method proposed in this paper is verified by various aspects.

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

Science.gov (United States)

Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

2017-12-01

A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

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

International Nuclear Information System (INIS)

Augustinos, A.A.; Petropoulos, C.; Karasoulou, V.; Bletsos, F.; Papasotiropoulos, V.

2016-01-01

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.

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

Energy Technology Data Exchange (ETDEWEB)

Augustinos, A.A.; Petropoulos, C.; Karasoulou, V.; Bletsos, F.; Papasotiropoulos, V.

2016-07-01

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.

Synthesis, X-ray crystal structure and theoretical calculations of antileishmanial neolignan analogues

Energy Technology Data Exchange (ETDEWEB)

Nascimento, Josenaide P. do; Santos, Lourivaldo S.; Carmo, Maria Carolina L. do; Brasil, Davi S.B.; Alves, Claudio N., E-mail: nahum@ufpa.b [Universidade Federal do Para (UFPA), Belem, PA (Brazil). Inst. de Ciencias Exatas e Naturais; Santos, Regina Helena A.; Tozzo, Erica; Ferreira, Janaina G. [Universidade de Sao Paulo (IQSC/USP), Sao Carlos, SP (Brazil). Inst. de Quimica

2010-07-01

The synthesis and X-ray crystal diffraction structure of two analogues of neolignans, 2-(4-chlorophenyl)-1-phenylethanone (20) and 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl) propan-1-one (12) is described. The compound 12 presents activity against intracellular Leishmania donovani and Leishmania amazonensis amastigotes that cause cutaneous and visceral leishmaniasis. In addition, the density functional theory (DFT) with the B3LYP hybrid functional was employed to calculate a set of molecular descriptors for nineteen synthetic analogues of neolignans with antileishmanial activities. Afterwards, the stepwise discriminant analysis was performed to investigate possible relationship between the molecular descriptors and biological activities. Through this analysis the compounds were classified into two groups active and inactive according to their degree of biological activities, and the more important properties were charges on some key atoms, electronic affinity and ClogP. (author)

Synthesis, X-ray crystal structure and theoretical calculations of antileishmanial neolignan analogues

International Nuclear Information System (INIS)

Nascimento, Josenaide P. do; Santos, Lourivaldo S.; Carmo, Maria Carolina L. do; Brasil, Davi S.B.; Alves, Claudio N.; Santos, Regina Helena A.; Tozzo, Erica; Ferreira, Janaina G.

2010-01-01

The synthesis and X-ray crystal diffraction structure of two analogues of neolignans, 2-(4-chlorophenyl)-1-phenylethanone (20) and 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl) propan-1-one (12) is described. The compound 12 presents activity against intracellular Leishmania donovani and Leishmania amazonensis amastigotes that cause cutaneous and visceral leishmaniasis. In addition, the density functional theory (DFT) with the B3LYP hybrid functional was employed to calculate a set of molecular descriptors for nineteen synthetic analogues of neolignans with antileishmanial activities. Afterwards, the stepwise discriminant analysis was performed to investigate possible relationship between the molecular descriptors and biological activities. Through this analysis the compounds were classified into two groups active and inactive according to their degree of biological activities, and the more important properties were charges on some key atoms, electronic affinity and ClogP. (author)

Blob accretion in AM Herculis systems

International Nuclear Information System (INIS)

Litchfield, S.J.; King, A.R.

1990-01-01

We calculate self-consistent hydrostatic temperature distributions for the atmosphere of a white dwarf in an AM Herculis system on to which a discrete blob has accreted. We show that the surface derived from this temperature structure does not produce soft X-ray light curves characteristic of the anomalous X-ray state of AM Herculis. We suggest that non-hydrostatic splashes are a more likely origin for the light curves. (author)

Use of CITATION code for flux calculation in neutron activation analysis with voluminous sample using an Am-Be source

International Nuclear Information System (INIS)

Khelifi, R.; Idiri, Z.; Bode, P.

2002-01-01

The CITATION code based on neutron diffusion theory was used for flux calculations inside voluminous samples in prompt gamma activation analysis with an isotopic neutron source (Am-Be). The code uses specific parameters related to the energy spectrum source and irradiation system materials (shielding, reflector). The flux distribution (thermal and fast) was calculated in the three-dimensional geometry for the system: air, polyethylene and water cuboidal sample (50x50x50 cm). Thermal flux was calculated in a series of points inside the sample. The results agreed reasonably well with observed values. The maximum thermal flux was observed at a distance of 3.2 cm while CITATION gave 3.7 cm. Beyond a depth of 7.2 cm, the thermal flux to fast flux ratio increases up to twice and allows us to optimise the detection system position in the scope of in-situ PGAA

A Novel 2.5D Feature Descriptor Compensating for Depth Rotation

DEFF Research Database (Denmark)

Hagelskjær, Frederik; Buch, Anders Glent; Krüger, Norbert

2017-01-01

We introduce a novel type of local image descriptor based on Gabor filter responses. Our method operates on RGB-D images. We use the depth information to compensate for perspective distortions caused by out-of-plane rotations. The descriptor contains the responses of a multi-resolution Gabor bank...

Uncovering the Geometry of Barrierless Reactions Using Lagrangian Descriptors.

Science.gov (United States)

Junginger, Andrej; Hernandez, Rigoberto

2016-03-03

Transition-state theories describing barrierless chemical reactions, or more general activated problems, are often hampered by the lack of a saddle around which the dividing surface can be constructed. For example, the time-dependent transition-state trajectory uncovering the nonrecrossing dividing surface in thermal reactions in the framework of the Langevin equation has relied on perturbative approaches in the vicinity of the saddle. We recently obtained an alternative approach using Lagrangian descriptors to construct time-dependent and recrossing-free dividing surfaces. This is a nonperturbative approach making no reference to a putative saddle. Here we show how the Lagrangian descriptor can be used to obtain the transition-state geometry of a dissipated and thermalized reaction across barrierless potentials. We illustrate the method in the case of a 1D Brownian motion for both barrierless and step potentials; however, the method is not restricted and can be directly applied to different kinds of potentials and higher dimensional systems.

Dyspnea descriptors developed in Brazil: application in obese patients and in patients with cardiorespiratory diseases.

Science.gov (United States)

Teixeira, Christiane Aires; Rodrigues Júnior, Antonio Luiz; Straccia, Luciana Cristina; Vianna, Elcio Dos Santos Oliveira; Silva, Geruza Alves da; Martinez, José Antônio Baddini

2011-01-01

To develop a set of descriptive terms applied to the sensation of dyspnea (dyspnea descriptors) for use in Brazil and to investigate the usefulness of these descriptors in four distinct clinical conditions that can be accompanied by dyspnea. We collected 111 dyspnea descriptors from 67 patients and 10 health professionals. These descriptors were analyzed and reduced to 15 based on their frequency of use, similarity of meaning, and potential pathophysiological value. Those 15 descriptors were applied in 50 asthma patients, 50 COPD patients, 30 patients with heart failure, and 50 patients with class II or III obesity. The three best descriptors, as selected by the patients, were studied by cluster analysis. Potential associations between the identified clusters and the four clinical conditions were also investigated. The use of this set of descriptors led to a solution with seven clusters, designated sufoco (suffocating), aperto (tight), rápido (rapid), fadiga (fatigue), abafado (stuffy), trabalho/inspiração (work/inhalation), and falta de ar (shortness of breath). Overlapping of descriptors was quite common among the patients, regardless of their clinical condition. Asthma was significantly associated with the sufoco and trabalho/inspiração clusters, whereas COPD and heart failure were associated with the sufoco, trabalho/inspiração, and falta de ar clusters. Obesity was associated only with the falta de ar cluster. In Brazil, patients who are accustomed to perceiving dyspnea employ various descriptors in order to describe the symptom, and these descriptors can be grouped into similar clusters. In our study sample, such clusters showed no usefulness in differentiating among the four clinical conditions evaluated.

Candidate PET radioligands for cannabinoid CB{sub 1} receptors: [{sup 18}F]AM5144 and related pyrazole compounds

Energy Technology Data Exchange (ETDEWEB)

Zizhong, Li [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States); Gifford, Andrew [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States); Qian, Liu [Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States); Thotapally, Rajesh [Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States); Yushin, Ding [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States); Makriyannis, Alexandros [Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States); Gatley, S John [Center for Translational Neuroimaging, Brookhaven National Laboratory, Upton, NY 11973 (United States) and Center for Drug Discovery, Northeastern University, Boston, MA 02115 (United States)

2005-05-01

Introduction: The mammalian brain contains abundant G protein-coupled cannabinoid CB{sub 1} receptors that respond to {delta}{sup 9}-tetrahydrocannabinol, the active ingredient of cannabis. The availability of a positron emission tomography (PET) radioligand would facilitate studies of the addictive and medicinal properties of compounds that bind to this receptor. Among the known classes of ligands for CB{sub 1} receptors, the pyrazoles are attractive targets for radiopharmaceutical development because they are antagonists and are generally less lipophilic than the other classes. Methods: A convenient high-yield synthesis of N-(4-[{sup 18}F]fluorophenyl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)- 1H-pyrazole-3-carboxamide (AM5144) was devised by coupling the appropriate pyrazole-3-carboxyl chloride compound with 4-[{sup 18}F]fluoroaniline. The labeled precursor was synthesized from 1-[{sup 18}F]fluoro-4-nitrobenzene in 60% radiochemical yield for 10 min using an improved procedure involving sodium borohydride reduction with cobalt chloride catalysis. The product was purified by HPLC to give a specific activity >400 mCi/{mu}mol and a radiochemical purity >95%, and a PET study was conducted in a baboon. Results: Although the regional uptake of AM5144 in baboon brain was consistent with binding to cannabinoid CB{sub 1} receptors, absolute uptake at <0.003% injected radioactivity per cubic centimeter was lower than the previously reported uptake of the radioiodinated pyrazole AM281. Conclusions: The relatively poor brain uptake of AM5144 and other pyrazole CB{sub 1} receptor ligands is not surprising because of their high lipophilicity as compared with most brain PET radiotracers. However, for nine pyrazole compounds for which rodent data are available, brain uptake and calculated logP values are not correlated. Thus, high logP values should not preclude evaluation of radiotracers for targets such as the CB{sub 1} receptor that may require very lipophilic ligands.

Improved Prediction of Blood-Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints.

Science.gov (United States)

Yuan, Yaxia; Zheng, Fang; Zhan, Chang-Guo

2018-03-21

Blood-brain barrier (BBB) permeability of a compound determines whether the compound can effectively enter the brain. It is an essential property which must be accounted for in drug discovery with a target in the brain. Several computational methods have been used to predict the BBB permeability. In particular, support vector machine (SVM), which is a kernel-based machine learning method, has been used popularly in this field. For SVM training and prediction, the compounds are characterized by molecular descriptors. Some SVM models were based on the use of molecular property-based descriptors (including 1D, 2D, and 3D descriptors) or fragment-based descriptors (known as the fingerprints of a molecule). The selection of descriptors is critical for the performance of a SVM model. In this study, we aimed to develop a generally applicable new SVM model by combining all of the features of the molecular property-based descriptors and fingerprints to improve the accuracy for the BBB permeability prediction. The results indicate that our SVM model has improved accuracy compared to the currently available models of the BBB permeability prediction.

Accumulation of different visual feature descriptors in a coherent framework

DEFF Research Database (Denmark)

Jessen, J.B.; Pilz, F.; 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 infor...... 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.......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...

Bag of frequencies: a descriptor of pulmonary nodules in Computed Tomography images

NARCIS (Netherlands)

Ciompi, F.; Jacobs, C.; Scholten, E.T.; Wille, M.M.W.; Jong, P.A. de; Prokop, M.; Ginneken, B. van

2015-01-01

We present a novel descriptor for the characterization of pulmonary nodules in computed tomography (CT) images. The descriptor encodes information on nodule morphology and has scale-invariant and rotation-invariant properties. Information on nodule morphology is captured by sampling intensity

SEPHYRES 1: A Symptom Checker based on Semantic Pain Descriptors and Weight Spreading

Directory of Open Access Journals (Sweden)

Ali SANAEIFAR

2016-12-01

Full Text Available Semantic-enabled medical diagnostic systems, which have exploited an ontology in their internal engines, have failed to perfectly describe disease profiles, especially in complex medical terms having a variant generality level or certainty in the medical literature. The main objective of this paper was to present an ontology with a highly matching grade of proeminent medical concepts able to analyze the patient’s descriptive medical condition. Focusing on semantic pain descriptors and weight spreading techniques, we proposed a semantic-pseudo-fuzzy engine entitled SEPHYRES, with which we tried to present an ontology-based solution using not only a generic semantic reasoner but also complementary domain-heuristic reasoning. Having applied the valid evidence-based references along with local experts, we illustrated how the resilient expressive model represents the complex medical term relations. The twenty test cases were extracted from the MEDSCAPE and PubMed databases and the precision and recall were calculated. Finally, the results were compared against the Isabel symptom checker and performed the Wilcoxon signed-rank test. The recall measures indicated that the accuracy was equal to 75%, if the system was adjusted to only ten results as differential diagnoses. Moreover, the Wilcoxon signed-rank test showed that there was significant difference between SEPHYRES and Isabel symptom checker (P= 0.016 so that this method is sufficiently able to improve semantic expressiveness in both professional medical diagnosis and patient decision aid systems.

Calculations of nuclear data for the reactions of neutrons and protons with heavy nuclei at energy from 1 MeV up to 2 GeV

International Nuclear Information System (INIS)

Konshin, V.A.

1995-01-01

Several nuclear model codes were applied to calculations of nuclear data in the energy region from 1 MeV to 2 GeV. At energies from 1 to 20 MeV the statistical model code STAPRE was used for calculations of the neutron cross-sections for fission, (n,2n) and (n,3n) reaction cross-sections for 71 actinide isotopes. In the energy region from 10 to 100 MeV the nuclear theory code GNASH was used to calculate the neutron fission and (n,xn) cross-sections for 238 U, 235 U, 239 Pu, 232 Th, 237 Np, 238 Pu, 241 Am, 243 Am, 245 Cm and 246 Cm. At energies from 100 MeV to 2 GeV the intranuclear cascade-exciton model including the fission process was applied to calculations of the interactions of protons and neutrons with actinides and the calculated results are compared with experimental data. (author)

Deconstructing field-induced ketene isomerization through Lagrangian descriptors.

Science.gov (United States)

Craven, Galen T; Hernandez, Rigoberto

2016-02-07

The time-dependent geometrical separatrices governing state transitions in field-induced ketene isomerization are constructed using the method of Lagrangian descriptors. We obtain the stable and unstable manifolds of time-varying transition states as dynamic phase space objects governing configurational changes when the ketene molecule is subjected to an oscillating electric field. The dynamics of the isomerization reaction are modeled through classical trajectory studies on the Gezelter-Miller potential energy surface and an approximate dipole moment model which is coupled to a time-dependent electric field. We obtain a representation of the reaction geometry, over varying field strengths and oscillation frequencies, by partitioning an initial phase space into basins labeled according to which product state is reached at a given time. The borders between these basins are in agreement with those obtained using Lagrangian descriptors, even in regimes exhibiting chaotic dynamics. Major outcomes of this work are: validation and extension of a transition state theory framework built from Lagrangian descriptors, elaboration of the applicability for this theory to periodically- and aperiodically-driven molecular systems, and prediction of regimes in which isomerization of ketene and its derivatives may be controlled using an external field.

Calculations of neutron and proton induced reaction cross sections for actinides in the energy region from 10 MeV to 1 GeV

International Nuclear Information System (INIS)

Konshin, V.A.

1995-01-01

Several nuclear model codes were applied to calculations of nuclear data in the energy region from 10 MeV to 1 GeV. At energies up to 100 MeV the nuclear theory code GNASH was used for nuclear data calculation for incident neutrons for 238 U, 233-236 U, 238-242 Pu, 237 Np, 232 Th, 241-243 Am and 242-247 Cm. At energies from 100 MeV to 1 GeV the intranuclear cascade exciton model including the fission process was applied to calculations of protons and neutrons with 233 U, 235 U, 238 U, 232 Th, 232 Pa, 237 Np, 238 Np, 239 Pu, 241 Am, 242 Am and 242-248 Cm. Determination of parameter systematics was a major effort in the present work that was aimed at improving the predictive capability of the models used. An emphasis was made on a simultaneous analysis of data for a variety of reaction channels for the nucleus considered, as well as of data that are available for nearby nuclei or other incident particles. Comparison with experimental data available on multiple reaction cross sections, isotope yields, fission cross sections, particle multiplicities, secondary particle spectra, and double differential cross sections indicates that the calculations reproduce the trends, and often the details, of the experimental data. (author)

Calculations of neutron and proton induced reaction cross sections for actinides in the energy region from 10MeV to 1GeV

International Nuclear Information System (INIS)

Konshin, V.A.

1995-06-01

Several nuclear model codes were applied to calculations of nuclear data in the energy region from 10MeV to 1GeV. At energies up to 100MeV the nuclear theory code GNASH was used for nuclear data calculation for neutrons incident for on 238 U, 233-236 U, 238-242 Pu, 237 Np, 232 Th, 241-243 Am and 242-247 Cm. At energies from 100MeV to 1GeV the intranuclear cascade exciton model including the fission process was applied to calculations of protons and neutrons with 233 U, 235 U, 238 U, 232 Th, 232 Pa, 237 Np, 238 Np, 239 Pu, 241 Am, 242 Am and 242-248 Cm. Determination of parameter systematics was a major effort in the present work that was aimed at improving the predictive capability of the models used. An emphasis was placed upon a simultaneous analysis of data for a variety of reaction channels for the nuclei considered, as well as of data that are available for nearby nuclei or for other incident particles. Comparisons with experimental data available on multiple reaction cross sections, isotope yields, fission cross sections, particle multiplicities, secondary particle spectra, and double differential cross sections indicate that the calculations reproduce the trends, and often the details, of the measurements data. (author) 82 refs

Tobacco Products Sold by Internet Vendors Following Restrictions on Flavors and Light Descriptors

Science.gov (United States)

Williams, Rebecca S.; Ribisl, Kurt M.

2015-01-01

Introduction: The 2009 Family Smoking Prevention and Tobacco Control Act bans characterizing flavors (e.g., grape, strawberry) in cigarettes, excluding tobacco and menthol, and prohibits companies from using misleading descriptors (e.g., light, low) that imply reduced health risks without submitting scientific data to support the claim and obtaining a marketing authorization from the U.S. Food and Drug Administration. This observational study examines tobacco products offered by Internet cigarette vendors (ICV) pre- and postimplementation of the ban on characterizing flavors in cigarettes and the restriction on misleading descriptors. Methods: Cross-sectional samples of the 200 most popular ICVs in 2009, 2010, and 2011 were identified. Data were analyzed in 2012 and 2013. Results: In 2011 the odds for selling cigarettes with banned flavors or misleading descriptors were 0.40 times that for selling the products in 2009 (95% confidence interval [CI] = 0.18, 0.88). However, 89% of vendors continued to sell the products, including 95.8% of international vendors. Following the ban on characterizing flavors, ICVs began selling potential alternative products. In 2010, the odds for selling flavored little cigars were 1.71 (95% CI = 1.09, 2.69) times that for selling the product in 2009 and, for clove cigars, were 5.50 (95% CI = 2.36, 12.80) times that for selling the product in 2009. Conclusions: Noncompliance with the ban on characterizing flavors and restriction on misleading descriptors has been high, especially among international vendors. Many vendors appear to be circumventing the intent of the flavors ban by selling unbanned flavored cigars, in some cases in lieu of flavored cigarettes. PMID:25173777

Design of an Optimal Preview Controller for Linear Discrete-Time Descriptor Noncausal Multirate Systems

Directory of Open Access Journals (Sweden)

Mengjuan Cao

2014-01-01

Full Text Available The linear discrete-time descriptor noncausal multirate system is considered for the presentation of a new design approach for optimal preview control. First, according to the characteristics of causal controllability and causal observability, the descriptor noncausal system is constructed into a descriptor causal closed-loop system. Second, by using the characteristics of the causal system and elementary transformation, the descriptor causal closed-loop system is transformed into a normal system. Then, taking advantage of the discrete lifting technique, the normal multirate system is converted to a single-rate system. By making use of the standard preview control method, we construct the descriptor augmented error system. The quadratic performance index for the multirate system is given, which can be changed into one for the single-rate system. In addition, a new single-rate system is obtained, the optimal control law of which is given. Returning to the original system, the optimal preview controller for linear discrete-time descriptor noncausal multirate systems is derived. The stabilizability and detectability of the lifted single-rate system are discussed in detail. The optimal preview control design techniques are illustrated by simulation results for a simple example.

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.

Conjugal transfer of plasmid pAM beta 1 in Lactobacillus reuteri and between lactobacilli and Enterococcus faecalis.

OpenAIRE

Tannock, G W

1987-01-01

The broad-host-range plasmid pAM beta 1 (erythromycin resistance) was transferred conjugally from Streptococcus lactis to Lactobacillus reuteri, L. murinus, and L. fermentum. Transfer of pAM beta 1 between two L. reuteri strains occurred, and lactobacillus transconjugants could act as donors of pAM beta 1 in crosses with Enterococcus faecalis JH2-2.

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.

X-ray structure, semi-empirical MO calculations and π-electron delocalization of 1-cyanoacetyl-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles

Science.gov (United States)

Martins, Marcos A. P.; Moreira, Dayse N.; Frizzo, Clarissa P.; Campos, Patrick T.; Longhi, Kelvis; Marzari, Mara R. B.; Zanatta, Nilo; Bonacorso, Helio G.

2010-04-01

The structure of three 1-cyanoacetyl-3-alkyl[aryl]-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles ( 1- 3) has been determined by X-ray diffractometry. The 4,5-dihydro-1 H-pyrazole rings were obtained as almost planar structures showing RMS deviation at a range of 0.0196-0.0736 Å. The data demonstrate that the molecular packing is dependent on the substituent present in each molecule. In addition, a computational investigation using semi-empirical AM1 and RM1 methods was performed in order to investigate the correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compounds. An analysis of the π-electron delocalization by HOMA calculations indicate that there is a hyperconjugation effect in the imine group toward to phenyl group at ring 3-position of compound 2, and that this resonance effect decrease in compounds 1 and 3. In addition, it was showed that bond N(1) and C(6) do not have an amide character. Thus, the O(6)-C(6)-N(1)-N(2)-C(3) fragment is not completely delocalized mainly due to the low π-electron delocalization in N(1)-N(2) bond for all compounds.

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...

SVM prediction of ligand-binding sites in bacterial lipoproteins employing shape and physio-chemical descriptors.

Science.gov (United States)

Kadam, Kiran; Prabhakar, Prashant; Jayaraman, V K

2012-11-01

Bacterial lipoproteins play critical roles in various physiological processes including the maintenance of pathogenicity and numbers of them are being considered as potential candidates for generating novel vaccines. In this work, we put forth an algorithm to identify and predict ligand-binding sites in bacterial lipoproteins. The method uses three types of pocket descriptors, namely fpocket descriptors, 3D Zernike descriptors and shell descriptors, and combines them with Support Vector Machine (SVM) method for the classification. The three types of descriptors represent shape-based properties of the pocket as well as its local physio-chemical features. All three types of descriptors, along with their hybrid combinations are evaluated with SVM and to improve classification performance, WEKA-InfoGain feature selection is applied. Results obtained in the study show that the classifier successfully differentiates between ligand-binding and non-binding pockets. For the combination of three types of descriptors, 10 fold cross-validation accuracy of 86.83% is obtained for training while the selected model achieved test Matthews Correlation Coefficient (MCC) of 0.534. Individually or in combination with new and existing methods, our model can be a very useful tool for the prediction of potential ligand-binding sites in bacterial lipoproteins.

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.

American Spirit Pack Descriptors and Perceptions of Harm: A Crowdsourced Comparison of Modified Packs.

Science.gov (United States)

Pearson, Jennifer L; Richardson, Amanda; Feirman, Shari P; Villanti, Andrea C; Cantrell, Jennifer; Cohn, Amy; Tacelosky, Michael; Kirchner, Thomas R

2016-08-01

In 2015, the Food and Drug Administration issued warnings to three tobacco manufacturers who label their cigarettes as "additive-free" and/or "natural" on the grounds that they make unauthorized reduced risk claims. The goal of this study was to examine US adults' perceptions of three American Spirit (AS) pack descriptors ("Made with Organic Tobacco," "100% Additive-Free," and "100% US Grown Tobacco") to assess if they communicate reduced risk. In September 2012, three cross-sectional surveys were posted on Amazon Mechanical Turk. Adult participants evaluated the relative harm of a Marlboro Red pack versus three different AS packs with the descriptors "Made with Organic Tobacco," "100% Additive-Free," or "100% US Grown Tobacco" (Survey 1; n = 461); a Marlboro Red pack versus these AS packs modified to exclude descriptors (Survey 2; n = 857); and unmodified versus modified AS pack images (Survey 3; n = 1001). The majority of Survey 1 participants rated the unmodified AS packs as less harmful than the Marlboro Red pack; 35.4%-58.8% of Survey 2 participants also rated the modified (no claims) packs as less harmful than Marlboro Red. In these surveys, prior use of AS cigarettes was associated with reduced perceptions of risk (adjusted odds ratio [AOR] 1.59-2.40). "Made with Organic Tobacco" and "100% Additive-Free" were associated with reduced perceptions of risk when comparing the modified versus the unmodified AS packs (Survey 3). Data suggest that these AS pack descriptors communicate reduced harm messages to consumers. Findings have implications for regulatory actions related to product labeling and packaging. These findings provide additional evidence that the "Made with Organic Tobacco," "100% Additive-Free," and "100% US Grown" descriptors, as well as other aspects of the AS pack design, communicate reduced harm to non-, current, and former smokers. Additionally, they provide support for the importance of FDA's 2015 warning to Santa Fe Natural Tobacco Company on

Descriptors for antimicrobial peptides

DEFF Research Database (Denmark)

Jenssen, Håvard

2011-01-01

of these are currently being used in quantitative structure--activity relationship (QSAR) studies for AMP optimization. Additionally, some key commercial computational tools are discussed, and both successful and less successful studies are referenced, illustrating some of the challenges facing AMP scientists. Through...... 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...

Tracking image features with PCA-SURF descriptors

CSIR Research Space (South Africa)

Pancham, A

2015-05-01

Full Text Available IAPR International Conference on Machine Vision Applications, May 18-22, 2015, Tokyo, JAPAN Tracking Image Features with PCA-SURF Descriptors Ardhisha Pancham CSIR, UKZN South Africa apancham@csir.co.za Daniel Withey CSIR South Africa...

Dual descriptors within the framework of spin-polarized density functional theory.

Science.gov (United States)

Chamorro, E; Pérez, P; Duque, M; De Proft, F; Geerlings, P

2008-08-14

Spin-polarized density functional theory (SP-DFT) allows both the analysis of charge-transfer (e.g., electrophilic and nucleophilic reactivity) and of spin-polarization processes (e.g., photophysical changes arising from electron transitions). In analogy with the dual descriptor introduced by Morell et al. [J. Phys. Chem. A 109, 205 (2005)], we introduce new dual descriptors intended to simultaneously give information of the molecular regions where the spin-polarization process linking states of different multiplicity will drive electron density and spin density changes. The electronic charge and spin rearrangement in the spin forbidden radiative transitions S(0)-->T(n,pi(*)) and S(0)-->T(pi,pi(*)) in formaldehyde and ethylene, respectively, have been used as benchmark examples illustrating the usefulness of the new spin-polarization dual descriptors. These quantities indicate those regions where spin-orbit coupling effects are at work in such processes. Additionally, the qualitative relationship between the topology of the spin-polarization dual descriptors and the vertical singlet triplet energy gap in simple substituted carbene series has been also discussed. It is shown that the electron density and spin density rearrangements arise in agreement with spectroscopic experimental evidence and other theoretical results on the selected target systems.

Solubility-limited concentrations and aqueous speciation fo U, Pu, Np, Am and Tc: Comparison between results of Bruno and Sellin (1992) and calculations using GEMBOCHS (version R16)

International Nuclear Information System (INIS)

Bruton, C.J.

1995-05-01

Aqueous speciation and solubility-limited concentrations of U, Pu, Np, Am and Tc were calculated with EQ3/6 and version comR16 of the GEMBOCHS data base for comparison to similar calculations made by Bruno and Sellin (1992) for the SKB 91 exercise. Bruno and Sellin utilized data from the older 0288 version of the EQ3/6 data base but substituted their own data sets for U and Pu. Equilibria were computed in representative fresh and saline Finnsjoen-waters under oxidizing and reducing conditions. The comparisons showed that slight discrepancies exist for U because Bruno and Sellin used thermodynamic data from sources that pre-date the NEA data base. This NEA data base is incorporated into GEMBOCHS. Discrepancy also exists for Pu under reducing conditions because of the choice of thermodynamic data for solid Pu(OH) 4 . GEMBOCHS predicts Pu concentrations in solution that are about 1 to 2 orders of magnitude greater than Bruno and Sellin's values. Np concentration in the oxidizing saline water computed with GEMBOCHS is 20 times higher than Bruno and Sellin's value. Under reducing conditions, however, GEMBOCHS predicts an order of magnitude less Np in solution. GEMBOCHS computes Am concentrations in solution about 2--3-times larger than those of Bruno and Sellin. Bruno and Sellin's data base lacks the aqueous species Am(CO 3 ) 2 - although this species occurs only sparingly (< 10 mol%) in the fresh waters. Overall Tc data bases differ significantly because more recent critical compilations of Tc data have been incorporated into GEMBOCHS since Bruno and Sellin's 0288 version. Nonetheless, results for Tc are broadly similar, although GEMBOCHS predicts Tc concentrations about 1.7 times higher than Bruno and Sellin's values for the reducing waters

New Insights into the Potential Roles of 3-Iodothyronamine (T1AM and Newly Developed Thyronamine-Like TAAR1 Agonists in Neuroprotection

Directory of Open Access Journals (Sweden)

Lorenza Bellusci

2017-12-01

Full Text Available 3-Iodothyronamine (T1AM is an endogenous high-affinity ligand of the trace amine-associated receptor 1 (TAAR1, detected in mammals in many organs, including the brain. Recent evidence indicates that pharmacological TAAR1 activation may offer a novel therapeutic option for the treatment of a wide range of neuropsychiatric and metabolic disorders. To assess potential neuroprotection by TAAR1 agonists, in the present work, we initially investigated whether T1AM and its corresponding 3-methylbiaryl-methane analog SG-2 can improve learning and memory when systemically administered to mice at submicromolar doses, and whether these effects are modified under conditions of MAO inhibition by clorgyline. Our results revealed that when i.p. injected to mice, both T1AM and SG-2 produced memory-enhancing and hyperalgesic effects, while increasing ERK1/2 phosphorylation and expression of transcription factor c-fos. Notably, both compounds appeared to rely on the action of ubiquitous enzymes MAO to produce the corresponding oxidative metabolites that were then able to activate the histaminergic system. Since autophagy is key for neuronal plasticity, in a second line of experiments we explored whether T1AM and synthetic TAAR1 agonists SG1 and SG2 were able to induce autophagy in human glioblastoma cell lines (U-87MG. After treatment of U-87MG cells with 1 μM T1AM, SG-1, SG-2 transmission electron microscopy (TEM and immunofluorescence (IF showed a significant time-dependent increase of autophagy vacuoles and microtubule-associated protein 1 light chain 3 (LC3. Consistently, Western blot analysis revealed a significant increase of the LC3II/LC3I ratio, with T1AM and SG-1 being the most effective agents. A decreased level of the p62 protein was also observed after treatment with T1AM and SG-1, which confirms the efficacy of these compounds as autophagy inducers in U-87MG cells. In the process to dissect which pathway induces ATG, the effects of these compounds

Tobacco products sold by Internet vendors following restrictions on flavors and light descriptors.

Science.gov (United States)

Jo, Catherine L; Williams, Rebecca S; Ribisl, Kurt M

2015-03-01

The 2009 Family Smoking Prevention and Tobacco Control Act bans characterizing flavors (e.g., grape, strawberry) in cigarettes, excluding tobacco and menthol, and prohibits companies from using misleading descriptors (e.g., light, low) that imply reduced health risks without submitting scientific data to support the claim and obtaining a marketing authorization from the U.S. Food and Drug Administration. This observational study examines tobacco products offered by Internet cigarette vendors (ICV) pre- and postimplementation of the ban on characterizing flavors in cigarettes and the restriction on misleading descriptors. Cross-sectional samples of the 200 most popular ICVs in 2009, 2010, and 2011 were identified. Data were analyzed in 2012 and 2013. In 2011 the odds for selling cigarettes with banned flavors or misleading descriptors were 0.40 times that for selling the products in 2009 (95% confidence interval [CI] = 0.18, 0.88). However, 89% of vendors continued to sell the products, including 95.8% of international vendors. Following the ban on characterizing flavors, ICVs began selling potential alternative products. In 2010, the odds for selling flavored little cigars were 1.71 (95% CI = 1.09, 2.69) times that for selling the product in 2009 and, for clove cigars, were 5.50 (95% CI = 2.36, 12.80) times that for selling the product in 2009. Noncompliance with the ban on characterizing flavors and restriction on misleading descriptors has been high, especially among international vendors. Many vendors appear to be circumventing the intent of the flavors ban by selling unbanned flavored cigars, in some cases in lieu of flavored cigarettes. © The Author 2014. Published by Oxford University Press on behalf of the Society for Research on Nicotine and Tobacco. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Design of an optimal preview controller for linear discrete-time descriptor systems with state delay

Science.gov (United States)

Cao, Mengjuan; Liao, Fucheng

2015-04-01

In this paper, the linear discrete-time descriptor system with state delay is studied, and a design method for an optimal preview controller is proposed. First, by using the discrete lifting technique, the original system is transformed into a general descriptor system without state delay in form. Then, taking advantage of the first-order forward difference operator, we construct a descriptor augmented error system, including the state vectors of the lifted system, error vectors, and desired target signals. Rigorous mathematical proofs are given for the regularity, stabilisability, causal controllability, and causal observability of the descriptor augmented error system. Based on these, the optimal preview controller with preview feedforward compensation for the original system is obtained by using the standard optimal regulator theory of the descriptor system. The effectiveness of the proposed method is shown by numerical simulation.

Fourier descriptor classification of differential eddy current probe impedance plane trajectories

International Nuclear Information System (INIS)

Lord, W.; Satish, S.R.

1984-01-01

This chapter describes the use of a parametric model for representing the two-dimensional eddy current impedance plane trajectory. The main advantage of this approach is the ability to reconstruct the trajectory from the model coefficients. Fourier descriptors are used to facilitate defect classification. The Fourier descriptors are obtained by expanding the complex contour function in a Fourier series. Functions of Fourier coefficients which are invariant under transformation of the trajectory are derived and incorporated into a feature vector. Defect classification is obtained by using the K-Means algorithm to cluster the feature vectors. It is demonstrated that the Fourier descriptor approach represents a powerful tool which have several advantages over nonparametric approaches including its insensitivity to drift in the eddy current instrument as well as variations in the probe speed

QSAR, QSPR and QSRR in Terms of 3-D-MoRSE Descriptors for In Silico Screening of Clofibric Acid Analogues.

Science.gov (United States)

Di Tullio, Maurizio; Maccallini, Cristina; Ammazzalorso, Alessandra; Giampietro, Letizia; Amoroso, Rosa; De Filippis, Barbara; Fantacuzzi, Marialuigia; Wiczling, Paweł; Kaliszan, Roman

2012-07-01

A series of 27 analogues of clofibric acid, mostly heteroarylalkanoic derivatives, have been analyzed by a novel high-throughput reversed-phase HPLC method employing combined gradient of eluent's pH and organic modifier content. The such determined hydrophobicity (lipophilicity) parameters, log kw , and acidity constants, pKa , were subjected to multiple regression analysis to get a QSRR (Quantitative StructureRetention Relationships) and a QSPR (Quantitative Structure-Property Relationships) equation, respectively, describing these pharmacokinetics-determining physicochemical parameters in terms of the calculation chemistry derived structural descriptors. The previously determined in vitro log EC50 values - transactivation activity towards PPARα (human Peroxisome Proliferator-Activated Receptor α) - have also been described in a QSAR (Quantitative StructureActivity Relationships) equation in terms of the 3-D-MoRSE descriptors (3D-Molecule Representation of Structures based on Electron diffraction descriptors). The QSAR model derived can serve for an a priori prediction of bioactivity in vitro of any designed analogue, whereas the QSRR and the QSPR models can be used to evaluate lipophilicity and acidity, respectively, of the compounds, and hence to rational guide selection of structures of proper pharmacokinetics. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

AmSUT1, a Sucrose Transporter in Collection and Transport Phloem of the Putative Symplastic Phloem Loader Alonsoa meridionalis1

Science.gov (United States)

Knop, Christian; Stadler, Ruth; Sauer, Norbert; Lohaus, Gertrud

2004-01-01

A sucrose (Suc) transporter cDNA has been cloned from Alonsoa meridionalis, a member of the Scrophulariaceae. This plant species has an open minor vein configuration and translocates mainly raffinose and stachyose in addition to Suc in the phloem (C. Knop, O. Voitsekhovskaja, G. Lohaus [2001] Planta 213: 80–91). These are typical properties of symplastic phloem loaders. For functional characterization, AmSUT1 cDNA was expressed in bakers' yeast (Saccharomyces cerevisiae). Substrate and inhibitor specificities, energy dependence, and Km value of the protein agree well with the properties measured for other Suc transporters of apoplastic phloem loaders. A polyclonal antiserum against the 17 N-terminal amino acids of the A. meridionalis Suc transporter AmSUT1 was used to determine the cellular localization of the AmSUT1 protein. Using fluorescence labeling on sections from A. meridionalis leaves and stems, AmSUT1 was localized exclusively in phloem cells. Further histological characterization identified these cells as companion cells and sieve elements. p-Chloromercuribenzenesulfonic acid affected the sugar exudation of cut leaves in such a way that the exudation rates of Suc and hexoses decreased, whereas those of raffinose and stachyose increased. The data presented indicate that phloem loading of Suc and retrieval of Suc in A. meridionalis are at least partly mediated by the activity of AmSUT1 in addition to symplastic phloem loading. PMID:14730068

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.

Locator-Checker-Scaler Object Tracking Using Spatially Ordered and Weighted Patch Descriptor.

Science.gov (United States)

Kim, Han-Ul; Kim, Chang-Su

2017-08-01

In this paper, we propose a simple yet effective object descriptor and a novel tracking algorithm to track a target object accurately. For the object description, we divide the bounding box of a target object into multiple patches and describe them with color and gradient histograms. Then, we determine the foreground weight of each patch to alleviate the impacts of background information in the bounding box. To this end, we perform random walk with restart (RWR) simulation. We then concatenate the weighted patch descriptors to yield the spatially ordered and weighted patch (SOWP) descriptor. For the object tracking, we incorporate the proposed SOWP descriptor into a novel tracking algorithm, which has three components: locator, checker, and scaler (LCS). The locator and the scaler estimate the center location and the size of a target, respectively. The checker determines whether it is safe to adjust the target scale in a current frame. These three components cooperate with one another to achieve robust tracking. Experimental results demonstrate that the proposed LCS tracker achieves excellent performance on recent benchmarks.

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

from daytime Holter recordings. Duration parameters (QT, ToTe, TpTe, and others), a number of basic T-wave morphology parameters (amplitude, area, and others) as well as advanced morphology descriptors (asymmetry, flatness, and others) were measured automatically. Heart rate dependence was examined...... 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......T-wave morphology descriptors are sensitive to drug-induced changes and may be a useful addition to the QT interval in cardiac safety trials. Intrasubject heart rate dependence of T-wave morphology was investigated in a sample of 39 healthy individuals. Ten-second electrocardiograms were obtained...

Finding the Best Feature Detector-Descriptor Combination

DEFF Research Database (Denmark)

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

2011-01-01

, not statistically significantly better than some other methods. As a byproduct of this investigation, we have also tested various DAISY type descriptors, and found that the difference among their performance is statistically insignificant using this dataset. Furthermore, we have not been able to produce results...

Automated detection of microaneurysms using robust blob descriptors

Science.gov (United States)

Adal, K.; Ali, S.; Sidibé, D.; Karnowski, T.; Chaum, E.; Mériaudeau, F.

2013-03-01

Microaneurysms (MAs) are among the first signs of diabetic retinopathy (DR) that can be seen as round dark-red structures in digital color fundus photographs of retina. In recent years, automated computer-aided detection and diagnosis (CAD) of MAs has attracted many researchers due to its low-cost and versatile nature. In this paper, the MA detection problem is modeled as finding interest points from a given image and several interest point descriptors are introduced and integrated with machine learning techniques to detect MAs. The proposed approach starts by applying a novel fundus image contrast enhancement technique using Singular Value Decomposition (SVD) of fundus images. Then, Hessian-based candidate selection algorithm is applied to extract image regions which are more likely to be MAs. For each candidate region, robust low-level blob descriptors such as Speeded Up Robust Features (SURF) and Intensity Normalized Radon Transform are extracted to characterize candidate MA regions. The combined features are then classified using SVM which has been trained using ten manually annotated training images. The performance of the overall system is evaluated on Retinopathy Online Challenge (ROC) competition database. Preliminary results show the competitiveness of the proposed candidate selection techniques against state-of-the art methods as well as the promising future for the proposed descriptors to be used in the localization of MAs from fundus images.

An engineered Calvin-Benson-Bassham cycle for carbon dioxide fixation in Methylobacterium extorquens AM1.

Science.gov (United States)

von Borzyskowski, Lennart Schada; Carrillo, Martina; Leupold, Simeon; Glatter, Timo; Kiefer, Patrick; Weishaupt, Ramon; Heinemann, Matthias; Erb, Tobias J

2018-04-03

Organisms are either heterotrophic or autotrophic, meaning that they cover their carbon requirements by assimilating organic compounds or by fixing inorganic carbon dioxide (CO 2 ). The conversion of a heterotrophic organism into an autotrophic one by metabolic engineering is a long-standing goal in synthetic biology and biotechnology, because it ultimately allows for the production of value-added compounds from CO 2 . The heterotrophic Alphaproteobacterium Methylobacterium extorquens AM1 is a platform organism for a future C1-based bioeconomy. Here we show that M. extorquens AM1 provides unique advantages for establishing synthetic autotrophy, because energy metabolism and biomass formation can be effectively separated from each other in the organism. We designed and realized an engineered strain of M. extorquens AM1 that can use the C1 compound methanol for energy acquisition and forms biomass from CO 2 by implementation of a heterologous Calvin-Benson-Bassham (CBB) cycle. We demonstrate that the heterologous CBB cycle is active, confers a distinct phenotype, and strongly increases viability of the engineered strain. Metabolic 13 C-tracer analysis demonstrates the functional operation of the heterologous CBB cycle in M. extorquens AM1 and comparative proteomics of the engineered strain show that the host cell reacts to the implementation of the CBB cycle in a plastic way. While the heterologous CBB cycle is not able to support full autotrophic growth of M. extorquens AM1, our study represents a further advancement in the design and realization of synthetic autotrophic organisms. Copyright © 2018. Published by Elsevier Inc.

Proposal for standardised ultrasound descriptors of abnormally invasive placenta (AIP)

DEFF Research Database (Denmark)

Collins, Sally L; Ashcroft, Anna; Braun, Thorsten

2016-01-01

on subjective interpretation of imaging signs. There is no accepted consensus on the definition of the commonly used ultrasound markers for AIP. The studies included in a recently published systematic review of antenatal sonographic diagnosis of AIP were analysed for the ultrasound descriptors. Different...... were examined for wording used to describe AIP signs. These were extracted and grouped by ultrasound modality, and synonymous or identical terms identified. The group agreed on six unified descriptors for 2D greyscale signs, four for 2D colour Doppler and one for 3D power Doppler. Four papers included...

Alignment-independent comparison of binding sites based on DrugScore potential fields encoded by 3D Zernike descriptors.

Science.gov (United States)

Nisius, Britta; Gohlke, Holger

2012-09-24

Analyzing protein binding sites provides detailed insights into the biological processes proteins are involved in, e.g., into drug-target interactions, and so is of crucial importance in drug discovery. Herein, we present novel alignment-independent binding site descriptors based on DrugScore potential fields. The potential fields are transformed to a set of information-rich descriptors using a series expansion in 3D Zernike polynomials. The resulting Zernike descriptors show a promising performance in detecting similarities among proteins with low pairwise sequence identities that bind identical ligands, as well as within subfamilies of one target class. Furthermore, the Zernike descriptors are robust against structural variations among protein binding sites. Finally, the Zernike descriptors show a high data compression power, and computing similarities between binding sites based on these descriptors is highly efficient. Consequently, the Zernike descriptors are a useful tool for computational binding site analysis, e.g., to predict the function of novel proteins, off-targets for drug candidates, or novel targets for known drugs.

Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna.

Science.gov (United States)

Reenu; Vikas

2015-09-01

Various quantum-mechanically computed molecular and thermodynamic descriptors along with physico-chemical, electrostatic and topological descriptors are compared while developing quantitative structure-activity relationships (QSARs) for the acute toxicity of 252 diverse organic chemicals towards Daphnia magna. QSAR models based on the quantum-chemical descriptors, computed with routinely employed advanced semi-empirical and ab-initio methods, along with the electron-correlation contribution (CORR) of the descriptors, are analyzed for the external predictivity of the acute toxicity. The models with reliable internal stability and external predictivity are found to be based on the HOMO energy along with the physico-chemical, electrostatic and topological descriptors. Besides this, the total energy and electron-correlation energy are also observed as highly reliable descriptors, suggesting that the intra-molecular interactions between the electrons play an important role in the origin of the acute toxicity, which is in fact an unexplored phenomenon. The models based on quantum-chemical descriptors such as chemical hardness, absolute electronegativity, standard Gibbs free energy and enthalpy are also observed to be reliable. A comparison of the robust models based on the quantum-chemical descriptors computed with various quantum-mechanical methods suggests that the advanced semi-empirical methods such as PM7 can be more reliable than the ab-initio methods which are computationally more expensive. Copyright © 2015 Elsevier Inc. All rights reserved.

Characteristics of the quarry as shielding for "2"4"1AmBe neutrons and monoenergetic photons

International Nuclear Information System (INIS)

Vega C, H. R.; Hernandez D, V. M.; Letechipia de L, C.; Salas L, M. A.; Rodriguez R, J. A.; Juarez A, C. A.

2016-09-01

Shielding is an important element in radiation protection since allows the management of radiation sources. Currently there are different materials of natural or anthropogenic origin that are used as shielding for both photons and neutrons. The quarry is a material of natural origin and abundant in our country, which is used in construction or for the manufacture of sculptures, however its characteristics as shielding have not been reported. In this paper we report some of the properties of the quarry as shielding for monoenergetic photons and for neutrons produced by an isotopic neutron source of "2"4"1AmBe. A quarry piece was used to determine its density and its chemical composition, with the XCOM code the elemental composition was determined and the mass interaction and total attenuation coefficients of the quarry were determined with photons of 10"-"3 to 10"-"5 MeV; the interaction coefficients included coherent dispersion, photoelectric absorption, Compton dispersion and the production of pairs in the nuclear and electronic field. Using the MCNP5 code, a narrow geometry attenuation experiment was modeled and the photon fluence was estimated that reaches a point detector at a distance of 42 cm from a point source, isotropic and monoenergetic photon when the source and the point detector were added quarry pieces of different thicknesses. The reduction of the number of photons as a function of the thickness of the quarry was used to determine the coefficient of linear attenuation of the quarry before photons of 0.03, 0.07, 0.1, 0.3, 1, 2 and 3 MeV that were the same as those calculated with the XCOM code. With the MCNP, the K a and H(10) transmission curves were also calculated. This same model was used to determined the variation of the "2"4"1AmBe neutron spectrum as a function of quarry thickness, as well as the E_R_O_T and H(10) transmission curves. (Author)

Estimation of ground and excited-state dipole moments of 1, 2-diazines by solvatochromic method and quantum-chemical calculation

DEFF Research Database (Denmark)

Manohara, S.R.; Kumar, V. Udaya; Shivakumaraiah

2013-01-01

chemical calculations using the DFT method by adopting B3LYP/6-31G* level of theory (Gaussian 03) and using the AM1 method (Chem3D Ultra 8.0). It was observed that, dipole moments of diazines in the excited-state (μe) were greater than the corresponding ground-state values (μg), indicating a substantial...

Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.

Science.gov (United States)

Fan, Feng; Cheng, Jiagao; Li, Zhong; Xu, Xiaoyong; Qian, Xuhong

2010-02-01

Molecular aggregation state of bioactive compounds plays a key role in its bio-interactive procedure. In this article, based on the structure information of dimers, the simplest model of molecular aggregation state, and combined with solvational computation, total four descriptors (DeltaV, MR2, DeltaE(1), and DeltaE(2)) were calculated for QSAR study of a novel insect-growth regulator, N-(5-phenyl-1,3,4-oxadiazol-2-yl)-N'-benzoyl urea. Two QSAR models were constructed with r(2) = 0.671, q(2) = 0.516 and r(2) = 0.816, q(2) = 0.695, respectively. It implicates that the bioactivity may strongly depend on the characters of molecular aggregation state, especially on the dimeric transport ability from oil phase to water phase. Copyright 2009 Wiley Periodicals, Inc.

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

Innovative Instructional Tools from the AMS

Science.gov (United States)

Abshire, W. E.; Geer, I. W.; Mills, E. W.; Nugnes, K. A.; Stimach, A. E.

2016-12-01

Since 1996, the American Meteorological Society (AMS) has been developing online educational materials with dynamic features that engage students and encourage additional exploration of various concepts. Most recently, AMS transitioned its etextbooks to webBooks. Now accessible anywhere with internet access, webBooks can be read with any web browser. Prior versions of AMS etextbooks were difficult to use in a lab setting, however webBooks are much easier to use and no longer a hurdle to learning. Additionally, AMS eInvestigations Manuals, also in webBook format, include labs with innovative features and educational tools. One such example is the AMS Climate at a Glance (CAG) app that draws data from NOAA's Climate at a Glance website. The user selects historical data of a given parameter and the app calculates various statistics revealing whether or not the results are consistent with climate change. These results allow users to distinguish between climate variability and climate change. This can be done for hundreds of locations across the U.S. and on multiple time scales. Another innovative educational tool used in AMS eInvestigations Manuals is the AMS Conceptual Climate Energy Model (CCEM). The CCEM is a computer simulation designed to enable users to track the paths that units of energy might follow as they enter, move through and exit an imaginary system according to simple rules applied to different scenarios. The purpose is to provide insight into the impacts of physical processes that operate in the real world. Finally, AMS educational materials take advantage of Google Earth imagery to reproduce the physical aspects of globes, allowing users to investigate spatial relationships in three dimensions. Google Earth imagery is used to explore tides, ocean bottom bathymetry and El Nino and La Nina. AMS will continue to develop innovative educational materials and tools as technology advances, to attract more students to the Earth sciences.

Dependence of QSAR models on the selection of trial descriptor sets: a demonstration using nanotoxicity endpoints of decorated nanotubes.

Science.gov (United States)

Shao, Chi-Yu; Chen, Sing-Zuo; Su, Bo-Han; Tseng, Yufeng J; Esposito, Emilio Xavier; Hopfinger, Anton J

2013-01-28

Little attention has been given to the selection of trial descriptor sets when designing a QSAR analysis even though a great number of descriptor classes, and often a greater number of descriptors within a given class, are now available. This paper reports an effort to explore interrelationships between QSAR models and descriptor sets. Zhou and co-workers (Zhou et al., Nano Lett. 2008, 8 (3), 859-865) designed, synthesized, and tested a combinatorial library of 80 surface modified, that is decorated, multi-walled carbon nanotubes for their composite nanotoxicity using six endpoints all based on a common 0 to 100 activity scale. Each of the six endpoints for the 29 most nanotoxic decorated nanotubes were incorporated as the training set for this study. The study reported here includes trial descriptor sets for all possible combinations of MOE, VolSurf, and 4D-fingerprints (FP) descriptor classes, as well as including and excluding explicit spatial contributions from the nanotube. Optimized QSAR models were constructed from these multiple trial descriptor sets. It was found that (a) both the form and quality of the best QSAR models for each of the endpoints are distinct and (b) some endpoints are quite dependent upon 4D-FP descriptors of the entire nanotube-decorator complex. However, other endpoints yielded equally good models only using decorator descriptors with and without the decorator-only 4D-FP descriptors. Lastly, and most importantly, the quality, significance, and interpretation of a QSAR model were found to be critically dependent on the trial descriptor sets used within a given QSAR endpoint study.

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.

Cavity Versus Ligand Shape Descriptors: Application to Urokinase Binding Pockets.

Science.gov (United States)

Cerisier, Natacha; Regad, Leslie; Triki, Dhoha; Camproux, Anne-Claude; Petitjean, Michel

2017-11-01

We analyzed 78 binding pockets of the human urokinase plasminogen activator (uPA) catalytic domain extracted from a data set of crystallized uPA-ligand complexes. These binding pockets were computed with an original geometric method that does NOT involve any arbitrary parameter, such as cutoff distances, angles, and so on. We measured the deviation from convexity of each pocket shape with the pocket convexity index (PCI). We defined a new pocket descriptor called distributional sphericity coefficient (DISC), which indicates to which extent the protein atoms of a given pocket lie on the surface of a sphere. The DISC values were computed with the freeware PCI. The pocket descriptors and their high correspondences with ligand descriptors are crucial for polypharmacology prediction. We found that the protein heavy atoms lining the urokinases binding pockets are either located on the surface of their convex hull or lie close to this surface. We also found that the radii of the urokinases binding pockets and the radii of their ligands are highly correlated (r = 0.9).

Candidate PET radioligands for cannabinoid CB1 receptors: [18F]AM5144 and related pyrazole compounds

International Nuclear Information System (INIS)

Li Zizhong; Gifford, Andrew; Liu Qian; Thotapally, Rajesh; Ding Yushin; Makriyannis, Alexandros; Gatley, S. John

2005-01-01

Introduction: The mammalian brain contains abundant G protein-coupled cannabinoid CB 1 receptors that respond to Δ 9 -tetrahydrocannabinol, the active ingredient of cannabis. The availability of a positron emission tomography (PET) radioligand would facilitate studies of the addictive and medicinal properties of compounds that bind to this receptor. Among the known classes of ligands for CB 1 receptors, the pyrazoles are attractive targets for radiopharmaceutical development because they are antagonists and are generally less lipophilic than the other classes. Methods: A convenient high-yield synthesis of N-(4-[ 18 F]fluorophenyl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)- 1H-pyrazole-3-carboxamide (AM5144) was devised by coupling the appropriate pyrazole-3-carboxyl chloride compound with 4-[ 18 F]fluoroaniline. The labeled precursor was synthesized from 1-[ 18 F]fluoro-4-nitrobenzene in 60% radiochemical yield for 10 min using an improved procedure involving sodium borohydride reduction with cobalt chloride catalysis. The product was purified by HPLC to give a specific activity >400 mCi/μmol and a radiochemical purity >95%, and a PET study was conducted in a baboon. Results: Although the regional uptake of AM5144 in baboon brain was consistent with binding to cannabinoid CB 1 receptors, absolute uptake at 1 receptor ligands is not surprising because of their high lipophilicity as compared with most brain PET radiotracers. However, for nine pyrazole compounds for which rodent data are available, brain uptake and calculated logP values are not correlated. Thus, high logP values should not preclude evaluation of radiotracers for targets such as the CB 1 receptor that may require very lipophilic ligands

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.

Plutonium measurements on the 1 MV AMS system at the Centro Nacional de Aceleradores (CNA)

International Nuclear Information System (INIS)

Chamizo, Elena; Enamorado, Santiago Miguel; Garcia-Leon, Manuel; Suter, Martin; Wacker, Lukas

2008-01-01

Plutonium isotopes have been recently added to the list of radionuclides that can be measured with the new generation of compact AMS facilities. In this paper we present first experimental results concerning the development of the plutonium AMS technique at 680 kV on the 1 MV AMS system at the Centro Nacional de Aceleradores (CNA) in Sevilla, Spain. This is the first compact AMS machine designed and manufactured by High Voltage Engineering Europa. As we demonstrate, the obtained backgrounds for 239,240 Pu, of about 10 6 atoms, and the 239 Pu/ 238 U mass suppression factor, in the range of 10 -9 , compare to the ones achieved on other AMS facilities. With the measurement of reference materials provided by the International Atomic Energy Agency (IAEA-375, IAEA-Soil-6, IAEA-381) and samples already studied on the 600 kV compact ETH/PSI AMS system at Zuerich, we show that the CNA system can be perfectly used for the routine measurement of plutonium isotopes at environmental levels.

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

Science.gov (United States)

Mohamed Kamal, Rasha; Hussien Helal, Maha; Wessam, Rasha; Mahmoud Mansour, Sahar; Godda, Iman; Alieldin, Nelly

2015-06-01

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. 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. 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. 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 breast lesions. Copyright © 2015 Elsevier Ireland Ltd. All rights reserved.

Fast human pose estimation using 3D Zernike descriptors

Science.gov (United States)

Berjón, Daniel; Morán, Francisco

2012-03-01

Markerless video-based human pose estimation algorithms face a high-dimensional problem that is frequently broken down into several lower-dimensional ones by estimating the pose of each limb separately. However, in order to do so they need to reliably locate the torso, for which they typically rely on time coherence and tracking algorithms. Their losing track usually results in catastrophic failure of the process, requiring human intervention and thus precluding their usage in real-time applications. We propose a very fast rough pose estimation scheme based on global shape descriptors built on 3D Zernike moments. Using an articulated model that we configure in many poses, a large database of descriptor/pose pairs can be computed off-line. Thus, the only steps that must be done on-line are the extraction of the descriptors for each input volume and a search against the database to get the most likely poses. While the result of such process is not a fine pose estimation, it can be useful to help more sophisticated algorithms to regain track or make more educated guesses when creating new particles in particle-filter-based tracking schemes. We have achieved a performance of about ten fps on a single computer using a database of about one million entries.

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. Copyright © 2014 Wiley Periodicals, Inc.

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

Directory of Open Access Journals (Sweden)

Rudolf Naef

2017-06-01

Full Text Available 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

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 ( Q ²) 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 R

Awareness of breathing: the structure of language descriptors of respiratory sensations.

Science.gov (United States)

Petersen, Sibylle; Orth, Bernhard; Ritz, Thomas

2008-01-01

Recent research suggests that dyspnea is not a single sensation but a multidimensional construct reflected in different verbal descriptors that can provide useful diagnostic information. In this study superordinated clusters of dyspnea were investigated in combination with a dimensional approach. We examined the use of 20 respiratory symptom descriptors by healthy volunteers who completed a protocol of seven experimental conditions: Quiet breathing, breath holding, paced breathing, climbing stairs, resistive load breathing, voluntary hyperinflation, and voluntary hyperventilation. We analyzed the ratings of these descriptors with multidimensional scaling (MDS) and cluster analysis. While similarities with prior studies were found on a lower fusion level, we were able to demonstrate the usefulness of interpreting higher fusion levels with four clusters related to work of breathing, coordination, suffocation, and struggling for air, merging into two superordinated clusters, effort and air hunger that are compatible with widely accepted primary components of dyspnea. MDS results also suggested that future studies should consider further breathing sensations related to cognitive control of breathing.

AMS_02 Particle Physics Detector Technologies Orbiting the Earth (1/2)

CERN Multimedia

CERN. Geneva

2012-01-01

AMS-02 has taken the high performance technologies used in particle physics and implemented them for use in low Earth orbit. Safety aspects for the Space Shuttle flight, that carried AMS_02 to the International Space Station, Space environment and inaccessibility during the life of AMS_02 are some of the aspects which have driven the design of the experiment. The technical challenges to build such a detector have been surmounted through the close collaboration amongst the AMS scientists and industries around the world. Their efforts have resulted in the development of new technologies and higher standards of precision.

Pairwise registration of TLS point clouds using covariance descriptors and a non-cooperative game

Science.gov (United States)

Zai, Dawei; Li, Jonathan; Guo, Yulan; Cheng, Ming; Huang, Pengdi; Cao, Xiaofei; Wang, Cheng

2017-12-01

It is challenging to automatically register TLS point clouds with noise, outliers and varying overlap. In this paper, we propose a new method for pairwise registration of TLS point clouds. We first generate covariance matrix descriptors with an adaptive neighborhood size from point clouds to find candidate correspondences, we then construct a non-cooperative game to isolate mutual compatible correspondences, which are considered as true positives. The method was tested on three models acquired by two different TLS systems. Experimental results demonstrate that our proposed adaptive covariance (ACOV) descriptor is invariant to rigid transformation and robust to noise and varying resolutions. The average registration errors achieved on three models are 0.46 cm, 0.32 cm and 1.73 cm, respectively. The computational times cost on these models are about 288 s, 184 s and 903 s, respectively. Besides, our registration framework using ACOV descriptors and a game theoretic method is superior to the state-of-the-art methods in terms of both registration error and computational time. The experiment on a large outdoor scene further demonstrates the feasibility and effectiveness of our proposed pairwise registration framework.

Proteins in vacuo. A more efficient means of calculating ...

African Journals Online (AJOL)

and dynamic behavior, studies of protein ions in vacuo have become popular in recent years. ... descriptors include radius of gyration Rgyr, principal moments of inertia {Ii}, and root-mean- square deviations (RMSD) from a standard structure. ..... modelling the effects of molecular fluctuations on the cross section calculations.

Plant Identification Based on Leaf Midrib Cross-Section Images Using Fractal Descriptors.

Directory of Open Access Journals (Sweden)

Núbia Rosa da Silva

Full Text Available The correct identification of plants is a common necessity not only to researchers but also to the lay public. Recently, computational methods have been employed to facilitate this task, however, there are few studies front of the wide diversity of plants occurring in the world. This study proposes to analyse images obtained from cross-sections of leaf midrib using fractal descriptors. These descriptors are obtained from the fractal dimension of the object computed at a range of scales. In this way, they provide rich information regarding the spatial distribution of the analysed structure and, as a consequence, they measure the multiscale morphology of the object of interest. In Biology, such morphology is of great importance because it is related to evolutionary aspects and is successfully employed to characterize and discriminate among different biological structures. Here, the fractal descriptors are used to identify the species of plants based on the image of their leaves. A large number of samples are examined, being 606 leaf samples of 50 species from Brazilian flora. The results are compared to other imaging methods in the literature and demonstrate that fractal descriptors are precise and reliable in the taxonomic process of plant species identification.

Prediction of passive blood-brain partitioning: straightforward and effective classification models based on in silico derived physicochemical descriptors.

Science.gov (United States)

Vilar, Santiago; Chakrabarti, Mayukh; Costanzi, Stefano

2010-06-01

The distribution of compounds between blood and brain is a very important consideration for new candidate drug molecules. In this paper, we describe the derivation of two linear discriminant analysis (LDA) models for the prediction of passive blood-brain partitioning, expressed in terms of logBB values. The models are based on computationally derived physicochemical descriptors, namely the octanol/water partition coefficient (logP), the topological polar surface area (TPSA) and the total number of acidic and basic atoms, and were obtained using a homogeneous training set of 307 compounds, for all of which the published experimental logBB data had been determined in vivo. In particular, since molecules with logBB>0.3 cross the blood-brain barrier (BBB) readily while molecules with logBB<-1 are poorly distributed to the brain, on the basis of these thresholds we derived two distinct models, both of which show a percentage of good classification of about 80%. Notably, the predictive power of our models was confirmed by the analysis of a large external dataset of compounds with reported activity on the central nervous system (CNS) or lack thereof. The calculation of straightforward physicochemical descriptors is the only requirement for the prediction of the logBB of novel compounds through our models, which can be conveniently applied in conjunction with drug design and virtual screenings. Published by Elsevier Inc.

Am/Cm target glass durability dependence on pH (U). Revision 1

International Nuclear Information System (INIS)

Daniel, W.E.; Best, D.R.

1996-03-01

At the Westinghouse Savannah River Company near Aiken, South Carolina, a process is being developed to safely vitrify all of the highly radioactive americium/curium (Am/Cm) material and a portion of the other fissile actinide materials stored on site. One goal of this campaign is to provide Oak Ridge National Laboratory with the excess Am/Cm so it can be recycled as opposed to simply disposing of it as waste. The vitrification will allow safe transportation of the Am/Cm to Oak Ridge as well as safe storage once it arrives. The Am/Cm Target glass being used in this project has been specifically designed to be extremely durable in aqueous environments while it can be selectively attacked by nitric acid to recover the valuable Am and Cm isotopes. Similar glass compositions could be used for storage and retrieval of other actinides on the WSRC site. Previous reports have presented the time, temperature, and compositional dependence of the Am/Cm glass durability. This paper will show results from a pH study on the Am/Cm Target glass durability. The data indicate that the Am/Cm Target Glass durability decreases as pH decreases from a neutral reading. These findings support the extraction of the valuable isotopes from the glass using nitric acid

Thermodynamics of sublimation and solvation for bicyclo-derivatives of 1,3-thiazine

International Nuclear Information System (INIS)

Ol’khovich, Marina V.; Blokhina, Svetlana V.; Sharapova, Angelica V.; Perlovich, German L.; Proshin, Alexey N.

2013-01-01

Highlights: • Temperature dependencies of saturated vapor pressure of new bicyclo-derivatives were obtained. • Thermodynamic functions of sublimation and solvation were calculated. • The correlations between thermodynamic functions and molecular descriptors are discussed. - Abstract: Temperature dependencies of saturated vapor pressure of novel bicyclo-derivatives of 1,3-thiazine with methoxy- and carbonyl-substituents have been obtained by method of transference by means of an inert gas carrier. Thermodynamic functions of sublimation have been calculated. Correlations between thermodynamic functions of sublimation and thermophysical properties of the substances and molecular descriptors have been established. The enthalpies of solvation of compounds were calculated using the measured values of enthalpies of sublimation and of standard enthalpies of solution in hexane and buffer

Sci-Thur AM: YIS – 06: A Monte Carlo study of macro- and microscopic dose descriptors and the microdosimetric spread using detailed cellular models

Energy Technology Data Exchange (ETDEWEB)

Oliver, Patricia; Thomson, Rowan [Carleton University (Canada)

2016-08-15

Purpose: To develop Monte Carlo models of cell clusters to investigate the relationships between macro- and microscopic dose descriptors, quantify the microdosimetric spread in energy deposition for subcellular targets, and determine how these results depend on the computational model. Methods: Microscopic tissue structure is modelled as clusters of 13 to 150 cells, with cell (nuclear) radii between 5 and 10 microns (2 and 9 microns). Energy imparted per unit mass (specific energy or dose) is scored in the nucleus (D{sub nuc}) and cytoplasm (D{sub cyt}) for incident photon energies from 20 to 370 keV. Dose-to-water (D{sub w,m}) and dose-to-medium (D{sub m,m}) are compared to D{sub nuc} and D{sub cyt}. Single cells and single nuclear cavities are also simulated. Results: D{sub nuc} and D{sub cyt} are sensitive to the surrounding environment with deviations of up to 13% for a single nucleus/cell compared with a multicellular cluster. These dose descriptors vary with cell and nucleus size by up to 10%. D{sub nuc} and D{sub cyt} differ from D{sub w,m} and D{sub m,m} by up to 32%. The microdosimetric spread is sensitive to whether cells are arranged randomly or in a hexagonal lattice, and whether subcellular compartment sizes are sampled from a normal distribution or are constant throughout the cluster. Conclusions: D{sub nuc} and D{sub cyt} are sensitive to cell morphology, elemental composition and the presence of surrounding cells. The microdosimetric spread was investigated using realistic elemental compositions for the nucleus and cytoplasm, and depends strongly on subcellular compartment size, source energy and dose.

PROFEAT Update: A Protein Features Web Server with Added Facility to Compute Network Descriptors for Studying Omics-Derived Networks.

Science.gov (United States)

Zhang, P; Tao, L; Zeng, X; Qin, C; Chen, S Y; Zhu, F; Yang, S Y; Li, Z R; Chen, W P; Chen, Y Z

2017-02-03

The studies of biological, disease, and pharmacological networks are facilitated by the systems-level investigations using computational tools. In particular, the network descriptors developed in other disciplines have found increasing applications in the study of the protein, gene regulatory, metabolic, disease, and drug-targeted networks. Facilities are provided by the public web servers for computing network descriptors, but many descriptors are not covered, including those used or useful for biological studies. We upgraded the PROFEAT web server http://bidd2.nus.edu.sg/cgi-bin/profeat2016/main.cgi for computing up to 329 network descriptors and protein-protein interaction descriptors. PROFEAT network descriptors comprehensively describe the topological and connectivity characteristics of unweighted (uniform binding constants and molecular levels), edge-weighted (varying binding constants), node-weighted (varying molecular levels), edge-node-weighted (varying binding constants and molecular levels), and directed (oriented processes) networks. The usefulness of the network descriptors is illustrated by the literature-reported studies of the biological networks derived from the genome, interactome, transcriptome, metabolome, and diseasome profiles. Copyright © 2016 Elsevier Ltd. All rights reserved.

The Biogenic Amine Tyramine and its Receptor (AmTyr1 in Olfactory Neuropils in the Honey Bee (Apis mellifera Brain

Directory of Open Access Journals (Sweden)

Irina T. Sinakevitch

2017-10-01

Full Text Available This article describes the cellular sources for tyramine and the cellular targets of tyramine via the Tyramine Receptor 1 (AmTyr1 in the olfactory learning and memory neuropils of the honey bee brain. Clusters of approximately 160 tyramine immunoreactive neurons are the source of tyraminergic fibers with small varicosities in the optic lobes, antennal lobes, lateral protocerebrum, mushroom body (calyces and gamma lobes, tritocerebrum and subesophageal ganglion (SEG. Our tyramine mapping study shows that the primary sources of tyramine in the antennal lobe and calyx of the mushroom body are from at least two Ventral Unpaired Median neurons (VUMmd and VUMmx with cell bodies in the SEG. To reveal AmTyr1 receptors in the brain, we used newly characterized anti-AmTyr1 antibodies. Immunolocalization studies in the antennal lobe with anti-AmTyr1 antibodies showed that the AmTyr1 expression pattern is mostly in the presynaptic sites of olfactory receptor neurons (ORNs. In the mushroom body calyx, anti-AmTyr1 mapped the presynaptic sites of uniglomerular Projection Neurons (PNs located primarily in the microglomeruli of the lip and basal ring calyx area. Release of tyramine/octopamine from VUM (md and mx neurons in the antennal lobe and mushroom body calyx would target AmTyr1 expressed on ORN and uniglomerular PN presynaptic terminals. The presynaptic location of AmTyr1, its structural similarity with vertebrate alpha-2 adrenergic receptors, and previous pharmacological evidence suggests that it has an important role in the presynaptic inhibitory control of neurotransmitter release.

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.

Morphological descriptors and micro satellite diversity among scarlet ...

African Journals Online (AJOL)

Solanum aethiopicum L. groups is an important leaf and fruit vegetable, largely consumed in sub Saharan Africa. Genetic variation pattern among 35 accessions belonging to S. aethiopicum groups and sources of donor parents were investigated using morphological descriptors and SSR marker pairs. The Principal ...

Apis mellifera octopamine receptor 1 (AmOA1) expression in antennal lobe networks of the honey bee (Apis mellifera) and fruit fly (Drosophila melanogaster)

Science.gov (United States)

Sinakevitch, Irina T.; Smith, Adrian N.; Locatelli, Fernando; Huerta, Ramon; Bazhenov, Maxim; Smith, Brian H.

2013-01-01

Octopamine (OA) underlies reinforcement during appetitive conditioning in the honey bee and fruit fly, acting via different subtypes of receptors. Recently, antibodies raised against a peptide sequence of one honey bee OA receptor, AmOA1, were used to study the distribution of these receptors in the honey bee brain (Sinakevitch et al., 2011). These antibodies also recognize an isoform of the AmOA1 ortholog in the fruit fly (OAMB, mushroom body OA receptor). Here we describe in detail the distribution of AmOA1 receptors in different types of neurons in the honey bee and fruit fly antennal lobes. We integrate this information into a detailed anatomical analysis of olfactory receptor neurons (ORNs), uni- and multi-glomerular projection neurons (uPNs, and mPNs) and local interneurons (LNs) in glomeruli of the antennal lobe. These neurons were revealed by dye injection into the antennal nerve, antennal lobe, medial and lateral antenno-protocerbral tracts (m-APT and l-APT), and lateral protocerebral lobe (LPL) by use of labeled cell lines in the fruit fly or by staining with anti-GABA. We found that ORN receptor terminals and uPNs largely do not show immunostaining for AmOA1. About seventeen GABAergic mPNs leave the antennal lobe through the ml-APT and branch into the LPL. Many, but not all, mPNs show staining for AmOA1. AmOA1 receptors are also in glomeruli on GABAergic processes associated with LNs. The data suggest that in both species one important action of OA in the antennal lobe involves modulation of different types of inhibitory neurons via AmOA1 receptors. We integrated this new information into a model of circuitry within glomeruli of the antennal lobes of these species. PMID:24187534

Apis mellifera octopamine receptor 1 (AmOA1 expression in antennal lobe networks of the honey bee (Apis mellifera and fruit fly (Drosophila melanogaster

Directory of Open Access Journals (Sweden)

Irina T Sinakevitch

2013-10-01

Full Text Available Octopamine (OA underlies reinforcement during appetitive conditioning in the honey bee and fruit fly, acting via different subtypes of receptors. Recently, antibodies raised against a peptide sequence of one honey bee OA receptor, AmOA1, were used to study the distribution of these receptors in the honey bee brain (Sinakevitch et al., 2011. These antibodies also recognize an isoform of the AmOA1 ortholog in the fruit fly (OAMB, mushroom body OA receptor. Here we describe in detail the distribution of AmOA1 receptors in different types of neurons in the honey bee and fruit fly antennal lobes. We integrate this information into a detailed anatomical analysis of olfactory receptor neurons (ORNs, uni- and multi-glomerular projection neurons (uPNs, and mPNs and local interneurons in glomeruli of the antennal lobe. These neurons were revealed by dye injection into the antennal nerve, antennal lobe, medial and lateral antenno-protocerbral tracts (m-APT and l-APT, and lateral protocerebral lobe by use of labeled cell lines in the fruit fly or by staining with anti-GABA. We found that ORN receptor terminals and uPNs largely do not show immunostaining for AmOA1. About seventeen GABAergic mPNs leave the antennal lobe through the ml-APT and branch into the lateral protocerebral lobe. Many, but not all, mPNs show staining for AmOA1. AmOA1 receptors are also in glomeruli on GABAergic processes associated with local interneurons. The data suggest that in both species one important action of OA in the antennal lobe involves modulation of different types of inhibitory neurons via AmOA1 receptors. We integrated this new information into a model of circuitry within glomeruli of the antennal lobes of these species.

Co-Consumption of Methanol and Succinate by Methylobacterium extorquens AM1

Science.gov (United States)

Peyraud, Rémi; Kiefer, Patrick; Christen, Philipp; Portais, Jean-Charles; Vorholt, Julia A.

2012-01-01

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 CO2 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. PMID:23133625

Nickel remediation by AM-colonized sunflower.

Science.gov (United States)

Ker, Keomany; Charest, Christiane

2010-08-01

This greenhouse study aimed to examine the contribution of arbuscular mycorrhizal (AM) colonization on the uptake of and tolerance to nickel (Ni) in sunflower (Helianthus annuus L.). We hypothesized that AM colonization increases Ni content and tolerance in sunflower grown under varying soil Ni concentrations. The combined effect of AM colonization and soil Ni input on the assimilation of nitrogen, in particular the activity of glutamine synthetase (GS), in sunflower plants was also investigated. A factorial experimental design was performed with sunflower cv. Lemon Queen, with or without the AM fungus, Glomus intraradices Schenck & Smith, and treated with 0, 100, 200, or 400 mg Ni kg(-1) dry soil (DS). The AM colonization significantly enhanced plant growth and Ni content, especially at the lower soil Ni treatments. Furthermore, the AM plants exposed to the highest soil Ni level of 400 mg Ni kg(-1) DS had a significantly higher shoot Ni extracted percentage than non-AM plants, suggesting that the AM symbiosis contributed to Ni uptake, then its translocation from roots to shoots. The AM colonization also significantly increased the GS activity in roots, this being likely an indicator of an enhanced Ni tolerance. These findings support the hypothesis that AM symbiosis contributes to an enhanced Ni plant uptake and tolerance and should be considered as part of phytoremediation strategies.

A detailed reassessment of the criticality property of pure 241Am

International Nuclear Information System (INIS)

Ganesan, Srinivasan; Wienke, Harm

2002-01-01

We present results of new calculations of criticality of pure 241 Am using several basic evaluated neutron-nuclear cross section databases. The re-assessment of the criticality property of 241 Am presented in this paper is relevant to studies of criticality safety, nuclear waste incineration and non-proliferation. Our calculations start from the basic evaluated nuclear data files and use the NJOY-MCNP code system. This paper invalidates the earlier conclusion and belief in a section of the national and international literature that the minor actinide 241 Am is better than 235 U or 239 Pu as a nuclear fuel. Further our calculated critical mass is larger by 28% than the 197 kg reported in 1997 by Nojiri and Fukasaku who used the SCALE-4.3 system using the same ENDF/B-VI data, showing that there is large discrepancy due to the use of different computational codes and/or QA in nuclear data processing. Our calculated value of critical mass using JENDL-3.2 is 75 kg. This result is essentially in agreement with Nojiri and Fukasaku who used the same JENDL-3.2 data and the then available version of the NJOY-MCNP systems. (author)

Evaluating descriptors for the lateral translocation of membrane proteins.

Science.gov (United States)

Domanova, Olga; Borbe, Stefan; Mühlfeld, Stefanie; Becker, Martin; Kubitz, Ralf; Häussinger, Dieter; Berlage, Thomas

2011-01-01

Microscopic images of tissue sections are used for diagnosis and monitoring of therapy, by analysis of protein patterns correlating to disease states. Spatial protein distribution is influenced by protein translocation between different membrane compartments and quantified by comparison of microscopic images of biological samples. Cholestatic liver diseases are characterized by translocation of transport proteins, and quantification of their dislocation offers new diagnostic options. However, reliable and unbiased tools are lacking. The nowadays used manual method is slow, subjective and error-prone. We have developed a new workflow based on automated image analysis and improved it by the introduction of scale-free descriptors for the translocation quantification. This fast and unbiased method can substitute the manual analysis, and the suggested descriptors perform better than the earlier used statistical variance.

A new texture descriptor based on local micro-pattern for detection of architectural distortion in mammographic images

Science.gov (United States)

de Oliveira, Helder C. R.; Moraes, Diego R.; Reche, Gustavo A.; Borges, Lucas R.; Catani, Juliana H.; de Barros, Nestor; Melo, Carlos F. E.; Gonzaga, Adilson; Vieira, Marcelo A. C.

2017-03-01

This paper presents a new local micro-pattern texture descriptor for the detection of Architectural Distortion (AD) in digital mammography images. AD is a subtle contraction of breast parenchyma that may represent an early sign of breast cancer. Due to its subtlety and variability, AD is more difficult to detect compared to microcalcifications and masses, and is commonly found in retrospective evaluations of false-negative mammograms. Several computer-based systems have been proposed for automatic detection of AD, but their performance are still unsatisfactory. The proposed descriptor, Local Mapped Pattern (LMP), is a generalization of the Local Binary Pattern (LBP), which is considered one of the most powerful feature descriptor for texture classification in digital images. Compared to LBP, the LMP descriptor captures more effectively the minor differences between the local image pixels. Moreover, LMP is a parametric model which can be optimized for the desired application. In our work, the LMP performance was compared to the LBP and four Haralick's texture descriptors for the classification of 400 regions of interest (ROIs) extracted from clinical mammograms. ROIs were selected and divided into four classes: AD, normal tissue, microcalcifications and masses. Feature vectors were used as input to a multilayer perceptron neural network, with a single hidden layer. Results showed that LMP is a good descriptor to distinguish AD from other anomalies in digital mammography. LMP performance was slightly better than the LBP and comparable to Haralick's descriptors (mean classification accuracy = 83%).

Modelling of retention of pesticides in reversed-phase high-performance liquid chromatography: Quantitative structure-retention relationships based on solute quantum-chemical descriptors and experimental (solvatochromic and spin-probe) mobile phase descriptors

International Nuclear Information System (INIS)

D'Archivio, Angelo Antonio; Ruggieri, Fabrizio; Mazzeo, Pietro; Tettamanti, Enzo

2007-01-01

A quantitative structure-retention relationship (QSRR) analysis based on multilinear regression (MLR) and artificial neural networks (ANNs) is carried out to model the combined effect of solute structure and eluent composition on the retention behaviour of pesticides in isocratic reversed-phase high-performance liquid chromatography (RP-HPLC). The octanol-water partition coefficient and four quantum chemical descriptors (the total dipole moment, the mean polarizability, the anisotropy of the polarizability and a descriptor of hydrogen-bonding based on the atomic charges on acidic and basic chemical functionalities) are considered as solute descriptors. In order to identify suitable mobile phase descriptors, encoding composition-dependent properties of both methanol- and acetonitrile-containing mobile phases, the Kamlet-Taft solvatochromic parameters (polarity-dipolarity, hydrogen-bond acidity and hydrogen-bond basicity, π * , α and β, respectively) and the 14 N hyperfine-splitting constant (a N ) of a spin-probe dissolved in the eluent are examined. A satisfactory description of mobile phase properties influencing the solute retention is provided by a N and β or alternatively π * and β. The two seven-parameter models resulting from combination of a N and β, or π * and β, with the solute descriptors were tested on a set of 26 pesticides representative of 10 different chemical classes in a wide range of mobile phase composition (30-60% (v/v) water-methanol and 30-70% (v/v) water-acetonitrile). Within the explored experimental range, the acidity of the eluent, as quantified by α, is almost constant, and this parameter is in fact irrelevant. The results reveal that a N and π * , that can be considered as interchangeable mobile phase descriptors, are the most influent variables in the respective models. The predictive ability of the proposed models, as tested on an external data set, is quite good (Q 2 close to 0.94) when a MLR approach is used, but the

Modelling of retention of pesticides in reversed-phase high-performance liquid chromatography: Quantitative structure-retention relationships based on solute quantum-chemical descriptors and experimental (solvatochromic and spin-probe) mobile phase descriptors

Energy Technology Data Exchange (ETDEWEB)

D' Archivio, Angelo Antonio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)]. E-mail: darchivi@univaq.it; Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Mazzeo, Pietro [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy); Tettamanti, Enzo [Dipartimento di Scienze Biomediche Comparate, Universita di Teramo, P.zzale A. Moro 45, 64100 Teramo (Italy)

2007-06-19

A quantitative structure-retention relationship (QSRR) analysis based on multilinear regression (MLR) and artificial neural networks (ANNs) is carried out to model the combined effect of solute structure and eluent composition on the retention behaviour of pesticides in isocratic reversed-phase high-performance liquid chromatography (RP-HPLC). The octanol-water partition coefficient and four quantum chemical descriptors (the total dipole moment, the mean polarizability, the anisotropy of the polarizability and a descriptor of hydrogen-bonding based on the atomic charges on acidic and basic chemical functionalities) are considered as solute descriptors. In order to identify suitable mobile phase descriptors, encoding composition-dependent properties of both methanol- and acetonitrile-containing mobile phases, the Kamlet-Taft solvatochromic parameters (polarity-dipolarity, hydrogen-bond acidity and hydrogen-bond basicity, {pi} {sup *}, {alpha} and {beta}, respectively) and the {sup 14}N hyperfine-splitting constant (a {sub N}) of a spin-probe dissolved in the eluent are examined. A satisfactory description of mobile phase properties influencing the solute retention is provided by a {sub N} and {beta} or alternatively {pi} {sup *} and {beta}. The two seven-parameter models resulting from combination of a {sub N} and {beta}, or {pi} {sup *} and {beta}, with the solute descriptors were tested on a set of 26 pesticides representative of 10 different chemical classes in a wide range of mobile phase composition (30-60% (v/v) water-methanol and 30-70% (v/v) water-acetonitrile). Within the explored experimental range, the acidity of the eluent, as quantified by {alpha}, is almost constant, and this parameter is in fact irrelevant. The results reveal that a {sub N} and {pi} {sup *}, that can be considered as interchangeable mobile phase descriptors, are the most influent variables in the respective models. The predictive ability of the proposed models, as tested on an

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

Science.gov (United States)

2010-01-19

... information, research, and ideas on tobacco product marketing descriptors that may be considered similar to...] Use of Tobacco Marketing Descriptors to Convey Modified Risk; Request for Comments AGENCY: Food and... authority to regulate the manufacture, marketing, and distribution of tobacco products to protect the public...

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.

Nonlinear Adaptive Descriptor Observer for the Joint States and Parameters Estimation

KAUST Repository

Unknown author

2016-01-01

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.

morphological descriptors and micro satellite diversity among scarlet ...

African Journals Online (AJOL)

Prof. Adipala Ekwamu

distinctness, similarities and overlap among groups. The Kumba and Aculeatum groups are related for multi- locular characteristic of the fruits. The Nei's coefficients for morphological descriptors and SSR data indicated that S. aethiopicum groups showed a wide genetic base. MM1102 and MM457 showed high relatedness ...

Microstructural evolution and Am migration behaviour in Am-containing fuels at the initial stage of irradiation

International Nuclear Information System (INIS)

Tanaka, Kosuke; Miwa, Shuhei; Sato, Isamu; Osaka, Masahiko; Hirosawa, Takashi; Obayashi, Hiroshi; Koyama, Shin-ichi; Yoshimochi, Hiroshi; Tanaka, Kenya

2010-01-01

In order to investigate the effect of americium addition to MOX fuels on the irradiation behaviour, the 'Am-1' programme is being conducted in JAEA. The Am-1 programme consists of two short-term irradiation tests of 10-minute and 24-hour irradiations and a steady-state irradiation test. The short-term irradiation tests were successfully completed and the post-irradiation examinations (PIE) are in progress. The PIE for Am-containing MOX fuels focused on the microstructural evolution and redistribution behaviour of Am at the initial stage of irradiation and the results to date are reported. The successful development of fabrication technology with remote handling and the evaluation of thermo-chemical properties based on the out-of-pile experiments are described with an emphasis on the effects of Am addition on the MOX fuel properties. (authors)

Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography based on WHIM and GETAWAY molecular descriptors

Energy Technology Data Exchange (ETDEWEB)

D' Archivio, Angelo Antonio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)], E-mail: darchivi@univaq.it; Maggi, Maria Anna; Mazzeo, Pietro; Ruggieri, Fabrizio [Dipartimento di Chimica, Ingegneria Chimica e Materiali, Universita degli Studi di L' Aquila, Via Vetoio, 67010 Coppito, L' Aquila (Italy)

2008-11-03

The ability of the Weighted Holistic Invariant Molecular (WHIM) and GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors to represent the effect of molecular structure on the retention of pesticides in reversed-phase high-performance liquid chromatography (RP-HPLC) is investigated. To this end, two retention data sets previously collected in water-acetonitrile mobile phase are re-examined. The first data set (data-set-1) consists of retention data of 26 neutral compounds belonging to widely used pesticide classes, collected within the mobile phase composition range 40-65% (v/v) acetonitrile. The second data set (data-set-2) describes retention of phenoxy acid herbicides and structurally related compounds (benzoic acid and phenylacetic acid derivatives), as a whole covering the pK{sub a} range 2.3-4.3, as a function of mobile phase composition, ranging between 30 and 70% (v/v) acetonitrile, and pH, ranging between 2 and 5. For each data set, the mobile phase attributes are combined with WHIM or GETAWAY descriptors into 'mixed' predictive models in order to attempt retention modelling within the whole mobile phase composition range of analytical interest. Six- or seven-dimensional multilinear models, preliminarily selected using a genetic algorithm, were improved using a multi-layer artificial neural network (ANN) learned by back propagation. ANN performance was tested on three molecules not used in the learning stage and by leave-more-out cross validation. The results reveal that while WHIM descriptors seem not adequate to model retention of solutes of data-set-1, GETAWAY descriptors provide a satisfactory retention model. On the other hand WHIM and GETAWAY descriptors applied to data-set-2 provide a similar performance, even if slightly worse as compared with the above case. Accuracy of retention modelling in these cases is comparable or slightly poorer as compared with the results previously obtained by combining quantum chemical

Quantitative structure-retention relationships of pesticides in reversed-phase high-performance liquid chromatography based on WHIM and GETAWAY molecular descriptors

International Nuclear Information System (INIS)

D'Archivio, Angelo Antonio; Maggi, Maria Anna; Mazzeo, Pietro; Ruggieri, Fabrizio

2008-01-01

The ability of the Weighted Holistic Invariant Molecular (WHIM) and GEometry, Topology, and Atom-Weights AssemblY (GETAWAY) descriptors to represent the effect of molecular structure on the retention of pesticides in reversed-phase high-performance liquid chromatography (RP-HPLC) is investigated. To this end, two retention data sets previously collected in water-acetonitrile mobile phase are re-examined. The first data set (data-set-1) consists of retention data of 26 neutral compounds belonging to widely used pesticide classes, collected within the mobile phase composition range 40-65% (v/v) acetonitrile. The second data set (data-set-2) describes retention of phenoxy acid herbicides and structurally related compounds (benzoic acid and phenylacetic acid derivatives), as a whole covering the pK a range 2.3-4.3, as a function of mobile phase composition, ranging between 30 and 70% (v/v) acetonitrile, and pH, ranging between 2 and 5. For each data set, the mobile phase attributes are combined with WHIM or GETAWAY descriptors into 'mixed' predictive models in order to attempt retention modelling within the whole mobile phase composition range of analytical interest. Six- or seven-dimensional multilinear models, preliminarily selected using a genetic algorithm, were improved using a multi-layer artificial neural network (ANN) learned by back propagation. ANN performance was tested on three molecules not used in the learning stage and by leave-more-out cross validation. The results reveal that while WHIM descriptors seem not adequate to model retention of solutes of data-set-1, GETAWAY descriptors provide a satisfactory retention model. On the other hand WHIM and GETAWAY descriptors applied to data-set-2 provide a similar performance, even if slightly worse as compared with the above case. Accuracy of retention modelling in these cases is comparable or slightly poorer as compared with the results previously obtained by combining quantum chemical descriptors or usual

Oxygen Chemical Diffusion Coefficients of (Pu,Am)O2 Fuels

International Nuclear Information System (INIS)

Watanabe, M.; Kato, M.; Matsumoto, T.

2015-01-01

Minor actinide (MA)-bearing MOX fuels have been developed as candidate fuels which are used in fast neutron spectrum cores such as sodium-cooled fast reactor (SFR) cores and experimental accelerator driven system (ADS) cores. Americium (Am) which is one of the MA elements significantly affects basic properties. It is known that Am content causes oxygen potential to increase and that influences irradiation behaviour such as fuel-cladding chemical interaction (FCCI) and chemical state of fission products. However, the effects of Am content on changes of basic properties are not clear. In this work, the oxygen chemical diffusion coefficients were calculated from measured data and the relationship between oxygen diffusion and oxygen potential of (Pu,Am)O 2-x was discussed. (authors)

Lagrangian descriptors of driven chemical reaction manifolds.

Science.gov (United States)

Craven, Galen T; Junginger, Andrej; Hernandez, Rigoberto

2017-08-01

The persistence of a transition state structure in systems driven by time-dependent environments allows the application of modern reaction rate theories to solution-phase and nonequilibrium chemical reactions. However, identifying this structure is problematic in driven systems and has been limited by theories built on series expansion about a saddle point. Recently, it has been shown that to obtain formally exact rates for reactions in thermal environments, a transition state trajectory must be constructed. Here, using optimized Lagrangian descriptors [G. T. Craven and R. Hernandez, Phys. Rev. Lett. 115, 148301 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.148301], we obtain this so-called distinguished trajectory and the associated moving reaction manifolds on model energy surfaces subject to various driving and dissipative conditions. In particular, we demonstrate that this is exact for harmonic barriers in one dimension and this verification gives impetus to the application of Lagrangian descriptor-based methods in diverse classes of chemical reactions. The development of these objects is paramount in the theory of reaction dynamics as the transition state structure and its underlying network of manifolds directly dictate reactivity and selectivity.

An integrated data-analysis and database system for AMS 14C

International Nuclear Information System (INIS)

Kjeldsen, Henrik; Olsen, Jesper; Heinemeier, Jan

2010-01-01

AMSdata is the name of a combined database and data-analysis system for AMS 14 C and stable-isotope work that has been developed at Aarhus University. The system (1) contains routines for data analysis of AMS and MS data, (2) allows a flexible and accurate description of sample extraction and pretreatment, also when samples are split into several fractions, and (3) keeps track of all measured, calculated and attributed data. The structure of the database is flexible and allows an unlimited number of measurement and pretreatment procedures. The AMS 14 C data analysis routine is fairly advanced and flexible, and it can be easily optimized for different kinds of measuring processes. Technically, the system is based on a Microsoft SQL server and includes stored SQL procedures for the data analysis. Microsoft Office Access is used for the (graphical) user interface, and in addition Excel, Word and Origin are exploited for input and output of data, e.g. for plotting data during data analysis.

Beneficial uses of 241Am

International Nuclear Information System (INIS)

Mangeng, C.A.; Thayer, G.R.

1984-05-01

This report assesses the uses of 241 Am and the associated costs and supply. The study shows that 241 Am-fueled radioisotope thermoelectric generators in the range of 1 to 5 W electrical provide the most promising use of kilogram amounts of this isotope. For medical uses, where purity is essential, irradiation of 241 Am can produce 97% pure 238 Pu at $21,000/g. Using a pyro-metallurgical process, 241 Am could be recovered from molten salt extraction (MSE) residues at an estimated incremental cost of $83/g adjusted to reflect the disposal costs of waste products. This cost of recovery is less than the $300/g cost for disposal of the 241 Am contained in the MSE residues

Augmented Topological Descriptors of Pore Networks for Material Science.

Science.gov (United States)

Ushizima, D; Morozov, D; Weber, G H; Bianchi, A G C; Sethian, J A; Bethel, E W

2012-12-01

One potential solution to reduce the concentration of carbon dioxide in the atmosphere is the geologic storage of captured CO2 in underground rock formations, also known as carbon sequestration. There is ongoing research to guarantee that this process is both efficient and safe. We describe tools that provide measurements of media porosity, and permeability estimates, including visualization of pore structures. Existing standard algorithms make limited use of geometric information in calculating permeability of complex microstructures. This quantity is important for the analysis of biomineralization, a subsurface process that can affect physical properties of porous media. This paper introduces geometric and topological descriptors that enhance the estimation of material permeability. Our analysis framework includes the processing of experimental data, segmentation, and feature extraction and making novel use of multiscale topological analysis to quantify maximum flow through porous networks. We illustrate our results using synchrotron-based X-ray computed microtomography of glass beads during biomineralization. We also benchmark the proposed algorithms using simulated data sets modeling jammed packed bead beds of a monodispersive material.

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

2018-01-01

BACKGROUND: Despite growing awareness of the contribution of central pain mechanisms to knee osteoarthritis pain in a subgroup of patients, routine evaluation of central sensitization is yet to be incorporated into clinical practice. AIM: The objective of this perspective is to design a set...... of clinical descriptors for the recognition of central sensitization in patients with knee osteoarthritis that can be implemented in clinical practice. METHODS: A narrative review of original research papers was conducted by nine clinicians and researchers from seven different countries to reach agreement...... 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...

Visual analog scale (VAS) for assessment of acute mountain sickness (AMS) on Aconcagua.

Science.gov (United States)

Van Roo, Jon D; Lazio, Matthew P; Pesce, Carlos; Malik, Sanjeev; Courtney, D Mark

2011-03-01

The Lake Louise AMS Self-Report Score (LLSelf) is a commonly used, validated assessment of acute mountain sickness (AMS). We compared LLSelf and visual analog scales (VAS) to quantify AMS on Aconcagua (6962 m). Prospective observational cohort study at Plaza de Mulas base camp (4365 m), Aconcagua Provincial Park, Argentina. Volunteers climbing in January 2009 were enrolled at base camp and ascended at their own pace. They completed the LLSelf, an overall VAS [VAS(o)], and 5 individual VAS [VAS(i)] corresponding to the items of the LLSelf when symptoms were maximal. Composite VAS [VAS(c)] was calculated as the sum of the 5 VAS(i). A total of 127 volunteers consented to the study. Response rate was 52.0%. AMS occurred in 77.3% of volunteers, while 48.5% developed severe AMS. Median (interquartile range, IQR) LLSelf was 4 (3-7). Median (IQR) VAS(o) was 36 mm (23-59). VAS(o) was linear and correlated with LLSelf: slope = 6.7 (95% CI: 4.4-9.0), intercept = 3.0 (95% CI: -10.0-16.1), ρ = 0.71, τ = 0.55, R(2) = 0.45, p gold standard for the diagnosis of AMS. Copyright © 2011 Wilderness Medical Society. Published by Elsevier Inc. All rights reserved.

SystemC and systemC-AMS in practice systemC 2.3, 2.2 and systemC-AMS 1.0

CERN Document Server

Banerjee, Amal

2013-01-01

This book describes how engineers can make optimum use of the two industry standard analysis/design tools, SystemC and SystemC-AMS.  The authors use a system-level design approach, emphasizing how SystemC and SystemC-AMS features can be exploited most effectively to analyze/understand a given electronic system and explore the design space. The approach taken by this book enables system engineers to concentrate on only those SystemC/SystemC-AMS features that apply to their particular problem, leading to more efficient design. The presentation includes numerous, realistic and complete examples,

Physician Preferences to Communicate Neuropsychological Results: Comparison of Qualitative Descriptors and a Proposal to Reduce Communication Errors.

Science.gov (United States)

Schoenberg, Mike R; Osborn, Katie E; Mahone, E Mark; Feigon, Maia; Roth, Robert M; Pliskin, Neil H

2017-11-08

Errors in communication are a leading cause of medical errors. A potential source of error in communicating neuropsychological results is confusion in the qualitative descriptors used to describe standardized neuropsychological data. This study sought to evaluate the extent to which medical consumers of neuropsychological assessments believed that results/findings were not clearly communicated. In addition, preference data for a variety of qualitative descriptors commonly used to communicate normative neuropsychological test scores were obtained. Preference data were obtained for five qualitative descriptor systems as part of a larger 36-item internet-based survey of physician satisfaction with neuropsychological services. A new qualitative descriptor system termed the Simplified Qualitative Classification System (Q-Simple) was proposed to reduce the potential for communication errors using seven terms: very superior, superior, high average, average, low average, borderline, and abnormal/impaired. A non-random convenience sample of 605 clinicians identified from four United States academic medical centers from January 1, 2015 through January 7, 2016 were invited to participate. A total of 182 surveys were completed. A minority of clinicians (12.5%) indicated that neuropsychological study results were not clearly communicated. When communicating neuropsychological standardized scores, the two most preferred qualitative descriptor systems were by Heaton and colleagues (26%) and a newly proposed Q-simple system (22%). Comprehensive norms for an extended Halstead-Reitan battery: Demographic corrections, research findings, and clinical applications. Odessa, TX: Psychological Assessment Resources) (26%) and the newly proposed Q-Simple system (22%). Initial findings highlight the need to improve and standardize communication of neuropsychological results. These data offer initial guidance for preferred terms to communicate test results and form a foundation for more

Perceived size and perceived direction: The interplay of the two descriptors of visual space

Czech Academy of Sciences Publication Activity Database

Šikl, Radovan; Šimeček, Michal

2011-01-01

Roč. 40, č. 8 (2011), s. 953-961 ISSN 0301-0066 R&D Projects: GA ČR GPP407/10/P566 Institutional research plan: CEZ:AV0Z70250504 Keywords : visual space * spatial descriptors * size judgments * direction judgments * parameterization Subject RIV: AN - Psychology Impact factor: 1.313, year: 2011

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.

Breast Imaging Reporting and Data System (BI-RADS) breast composition descriptors: Automated measurement development for full field digital mammography

International Nuclear Information System (INIS)

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.Methods: A matched case-control dataset with FFDM images was used to develop three automated measures for the BI-RADS breast composition descriptors. Histograms of each calibrated mammogram in the percent glandular (pg) representation were processed to create the new BR pg measure. Two previously validated measures of breast density derived from calibrated and raw mammograms were converted to the new BR vc and BR vr measures, respectively. These three measures were compared with the radiologist-reported BI-RADS compositions assessments from the patient records. The authors used two optimization strategies with differential evolution to create these measures: method-1 used breast cancer status; and method-2 matched the reported BI-RADS descriptors. Weighted kappa (κ) analysis was used to assess the agreement between the new measures and the reported measures. Each measure's association with breast cancer was evaluated with odds ratios (ORs) adjusted for body mass index, breast area, and menopausal status. ORs were estimated as per unit increase with 95% confidence intervals.Results: The three BI-RADS measures generated by method-1 had κ between 0.25–0.34. These measures were significantly associated with breast cancer status in the adjusted models: (a) OR = 1.87 (1.34, 2.59) for BR pg ; (b) OR = 1.93 (1.36, 2.74) for BR vc ; and (c) OR = 1.37 (1.05, 1.80) for BR vr . The measures generated by method-2 had κ between 0.42–0.45. Two of these measures were significantly

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.

Enrichment of true positives from structural alerts through the use of novel atomic fragment based descriptors

DEFF Research Database (Denmark)

Long, A.; Rydberg, Patrik

2013-01-01

To enhance the discrimination rate for methods applying structural alerts and biotransformation rules in the prediction of toxicity and drug metabolism we have developed a set of novel fragment based atomic descriptors. These atomic descriptors encode the properties of the fragments separating an...

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

International Nuclear Information System (INIS)

Mohamed Kamal, Rasha; Hussien Helal, Maha; Wessam, Rasha; Mahmoud Mansour, Sahar; Godda, Iman; Alieldin, Nelly

2015-01-01

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

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

In silico design of anti-atherogenic biomaterials.

Science.gov (United States)

Lewis, Daniel R; Kholodovych, Vladyslav; Tomasini, Michael D; Abdelhamid, Dalia; Petersen, Latrisha K; Welsh, William J; Uhrich, Kathryn E; Moghe, Prabhas V

2013-10-01

Atherogenesis, the uncontrolled deposition of modified lipoproteins in inflamed arteries, serves as a focal trigger of cardiovascular disease (CVD). Polymeric biomaterials have been envisioned to counteract atherogenesis based on their ability to repress scavenger mediated uptake of oxidized lipoprotein (oxLDL) in macrophages. Following the conceptualization in our laboratories of a new library of amphiphilic macromolecules (AMs), assembled from sugar backbones, aliphatic chains and poly(ethylene glycol) tails, a more rational approach is necessary to parse the diverse features such as charge, hydrophobicity, sugar composition and stereochemistry. In this study, we advance a computational biomaterials design approach to screen and elucidate anti-atherogenic biomaterials with high efficacy. AMs were quantified in terms of not only 1D (molecular formula) and 2D (molecular connectivity) descriptors, but also new 3D (molecular geometry) descriptors of AMs modeled by coarse-grained molecular dynamics (MD) followed by all-atom MD simulations. Quantitative structure-activity relationship (QSAR) models for anti-atherogenic activity were then constructed by screening a total of 1164 descriptors against the corresponding, experimentally measured potency of AM inhibition of oxLDL uptake in human monocyte-derived macrophages. Five key descriptors were identified to provide a strong linear correlation between the predicted and observed anti-atherogenic activity values, and were then used to correctly forecast the efficacy of three newly designed AMs. Thus, a new ligand-based drug design framework was successfully adapted to computationally screen and design biomaterials with cardiovascular therapeutic properties. Copyright © 2013 Elsevier Ltd. All rights reserved.

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.

A Universal 3D Voxel Descriptor for Solid-State Material Informatics with Deep Convolutional Neural Networks.

Science.gov (United States)

Kajita, Seiji; Ohba, Nobuko; Jinnouchi, Ryosuke; Asahi, Ryoji

2017-12-05

Material informatics (MI) is a promising approach to liberate us from the time-consuming Edisonian (trial and error) process for material discoveries, driven by machine-learning algorithms. Several descriptors, which are encoded material features to feed computers, were proposed in the last few decades. Especially to solid systems, however, their insufficient representations of three dimensionality of field quantities such as electron distributions and local potentials have critically hindered broad and practical successes of the solid-state MI. We develop a simple, generic 3D voxel descriptor that compacts any field quantities, in such a suitable way to implement convolutional neural networks (CNNs). We examine the 3D voxel descriptor encoded from the electron distribution by a regression test with 680 oxides data. The present scheme outperforms other existing descriptors in the prediction of Hartree energies that are significantly relevant to the long-wavelength distribution of the valence electrons. The results indicate that this scheme can forecast any functionals of field quantities just by learning sufficient amount of data, if there is an explicit correlation between the target properties and field quantities. This 3D descriptor opens a way to import prominent CNNs-based algorithms of supervised, semi-supervised and reinforcement learnings into the solid-state MI.

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. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

International Nuclear Information System (INIS)

Kar, Supratik; Roy, Kunal

2010-01-01

One of the major economic alternatives to experimental toxicity testing is the use of quantitative structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chemicals for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topological and information content indices) descriptors along with physicochemical parameter log K o/w (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less negative charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chemicals. The developed model may be used for prediction of toxicity, safety and risk assessment of chemicals to achieve better ecotoxicological management and prevent adverse health consequences.

QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

Energy Technology Data Exchange (ETDEWEB)

Kar, Supratik [Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700032 (India); Roy, Kunal, E-mail: kunalroy_in@yahoo.com [Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Raja S C Mullick Road, Kolkata 700032 (India)

2010-05-15

One of the major economic alternatives to experimental toxicity testing is the use of quantitative structure-activity relationships (QSARs) which are used in formulating regulatory decisions of environmental protection agencies. In this background, we have modeled a large diverse group of 297 chemicals for their toxicity to Daphnia magna using mechanistically interpretable descriptors. Three-dimensional (3D) (electronic and spatial) and two-dimensional (2D) (topological and information content indices) descriptors along with physicochemical parameter log K{sub o/w} (n-octanol/water partition coefficient) and structural descriptors were used as predictor variables. The QSAR models were developed by stepwise multiple linear regression (MLR), partial least squares (PLS), genetic function approximation (GFA), and genetic PLS (G/PLS). All the models were validated internally and externally. Among several models developed using different chemometric tools, the best model based on both internal and external validation characteristics was a PLS equation with 7 descriptors and three latent variables explaining 67.8% leave-one-out predicted variance and 74.1% external predicted variance. The PLS model suggests that higher lipophilicity and electrophilicity, less negative charge surface area and presence of ether linkage, hydrogen bond donor groups and acetylenic carbons are responsible for greater toxicity of chemicals. The developed model may be used for prediction of toxicity, safety and risk assessment of chemicals to achieve better ecotoxicological management and prevent adverse health consequences.

Critical Evaluation of an Intercalibration Project Focused on the Definition of New Multi-Element Soil Reference Materials (AMS-MO1 and AMS-ML1

Directory of Open Access Journals (Sweden)

Livia Vittori Antisari

2014-12-01

Full Text Available Soils are complex matrices and their geochemical investigation necessarily needs reliable Certified Reference Materials (CRMs, i.e. standards, to support analytical precision and accuracy. In particular, the definition of soil multi-element CRMs is particularly complex and involves an inter-laboratory program that employs numerous analytical techniques. In this study, we present the results of the inter-calibration experiment focused on the certification of two new soil standards named AMS-ML1 and AMS-MO1. The two soils developed on sandstone and serpentinite parent materials, respectively. The experiment involved numerous laboratories and focused on the evaluation of soil physicochemical parameters and geochemical analyses of major and trace elements by X-ray fluorescence (XRF and Inductive Coupled Plasma techniques (ICP-OES and ICP-MS. The data was statistically elaborated. Three levels of repeatability and accuracy in function of the different analytical methods and instrumentation equipment was observed. The statistical evaluation of the results obtained by ICP-OES on Aqua Regia extracts (i.e., Lilliefors test for normally, Grubbs test for outliers, Cochran test for outliers in variances and ANOVA allowed to computed some certified values for the two proposed soil standards. This preliminary study will represent the first step of a more thorough intercalibration ring-test involving a higher number of laboratories, in order to propose the investigated matrices as CRMs.

Structural Characterization of Am(III)- and Pu(III)-DOTA Complexes.

Science.gov (United States)

Audras, Matthieu; Berthon, Laurence; Berthon, Claude; Guillaumont, Dominique; Dumas, Thomas; Illy, Marie-Claire; Martin, Nicolas; Zilbermann, Israel; Moiseev, Yulia; Ben-Eliyahu, Yeshayahu; Bettelheim, Armand; Cammelli, Sebastiano; Hennig, Christoph; Moisy, Philippe

2017-10-16

The complexation of 1,4,7,10-tetrazacyclodecane-1,4,7,10-tetraacetic acid (DOTA) ligand with two trivalent actinides (Am 3+ and Pu 3+ ) was investigated by UV-visible spectrophotometry, NMR spectroscopy, and extended X-ray absorption fine structure in conjunction with computational methods. The complexation process of these two cations is similar to what has been previously observed with lanthanides(III) of similar ionic radius. The complexation takes place in different steps and ends with the formation of a (1:1) complex [(An(III)DOTA)(H 2 O)] - , where the cation is bonded to the nitrogen atoms of the ring, the four carboxylate arms, and a water molecule to complete the coordination sphere. The formation of An(III)-DOTA complexes is faster than the Ln(III)-DOTA systems of equivalent ionic radius. Furthermore, it is found that An-N distances are slightly shorter than Ln-N distances. Theoretical calculations showed that the slightly higher affinity of DOTA toward Am over Nd is correlated with slightly enhanced ligand-to-metal charge donation arising from oxygen and nitrogen atoms.

GGA+U study on phase transition, optoelectronic and magnetic properties of AmO{sub 2} with spin–orbit coupling

Energy Technology Data Exchange (ETDEWEB)

Bendjedid, A.; Seddik, T. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Baltache, H. [Laboratoire de Physique Quantique et de Modélisation Mathématique, Université de Mascara, 29000 (Algeria); Murtaza, G., E-mail: murtaza@icp.edu.pk [Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar (Pakistan); Bouhemadou, A. [Laboratory for Developing New Materials and their Characterization, Department of Physics, Faculty of Science, University of Setif, 19000 Setif (Algeria); Bin Omran, S. [Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia); Azam, Sikander; Khan, Saleem Ayaz [New Technologies-Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen (Czech Republic)

2015-12-15

In this work, we have investigated the structural, phase transition, optoelectronic and magnetic properties of AmO{sub 2} using the full potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method. The exchange-correlation potential was treated with the generalized gradient approximation (GGA). Moreover, the GGA+U approximation (where U denotes the Hubbard Coulomb energy U term) is employed to treat the f electrons properly. The structurally stable AmO{sub 2} compound is the Fm3m phase and at a pressure between 40 and 60 GPa underwent a phase transition to the Pnma phase. Our present calculations have considered ferromagnetic and simple antiferromagnetic ground states and the AF state is favored. However, the experimental situation suggests a complex magnetic structure, perhaps involving multipolar ordering. Our band structure calculation with GGA and GGA+U predicted the metallic behavior of AmO{sub 2}; however, with the spin–orbit coupling (SOC) added to the Coulomb energy U term, semiconducting ground states with antiferromagnetism is correctly predicted. The projected density of states from the energy-band structure indicates that the band gap opening is governed by the partially filled Am “5f” state, and the calculated gap is approximately 1.29 eV. Moreover, the optical properties reveal strong response of AmO{sub 2} in the UV region. - Highlights: • AmO{sub 2} is antiferromagnetic and stable in the Fm3m phase under ambient conditions. • It makes structural transition from the Fm3m to the Pnma phase at 55.91 GPa. • Columbic repulsion parameter U correctly predicted the electronic state of AmO{sub 2}. • This compound absorbs strongly in the UV region.

Theoretical study of actinide monocarbides (ThC, UC, PuC, and AmC)

Science.gov (United States)

Pogány, Peter; Kovács, Attila; Visscher, Lucas; Konings, Rudy J. M.

2016-12-01

A study of four representative actinide monocarbides, ThC, UC, PuC, and AmC, has been performed with relativistic quantum chemical calculations. The two applied methods were multireference complete active space second-order perturbation theory (CASPT2) including the Douglas-Kroll-Hess Hamiltonian with all-electron basis sets and density functional theory with the B3LYP exchange-correlation functional in conjunction with relativistic pseudopotentials. Beside the ground electronic states, the excited states up to 17 000 cm-1 have been determined. The molecular properties explored included the ground-state geometries, bonding properties, and the electronic absorption spectra. According to the occupation of the bonding orbitals, the calculated electronic states were classified into three groups, each leading to a characteristic bond distance range for the equilibrium geometry. The ground states of ThC, UC, and PuC have two doubly occupied π orbitals resulting in short bond distances between 1.8 and 2.0 Å, whereas the ground state of AmC has significant occupation of the antibonding orbitals, causing a bond distance of 2.15 Å.

Calculational study for criticality safety data of fissionable actinides

International Nuclear Information System (INIS)

Nojiri, Ichiro; Fukasaku, Yasuhiro.

1997-01-01

This study has been carried out to obtain basic criticality safety characteristics of minor actinides nuclides. Criticality safety data of minor actinides nuclides have been surveyed through public literatures. Critical mass of seven nuclides, Np-237, Am-241, Am-242m, Am-243, Cm-243, Cm-244 and Cm-245, have been calculated by using two code systems of criticality safety analysis, SCALE-4 and MCNP4A, under some material and reflector conditions. Some applicable cross-section libraries have been used for each code systems. Calculated data have been compared with each other and with published data. The results of this comparison shows that there is no discrepancy within the computational codes and the calculated data is strongly depend on the cross-section library. (author)

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

International Nuclear Information System (INIS)

Perron, A.; Turchi, P.E.A.; Landa, A.; Söderlind, P.; Ravat, B.; Oudot, B.; Delaunay, F.

2015-01-01

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study

Energy Technology Data Exchange (ETDEWEB)

Perron, A., E-mail: perron1@llnl.gov [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Turchi, P.E.A.; Landa, A.; Söderlind, P. [Lawrence Livermore National Laboratory, Livermore, CA 94550 (United States); Ravat, B.; Oudot, B.; Delaunay, F. [CEA-Centre de Valduc, 21120 Is sur Tille (France)

2015-03-15

Highlights: • The ab initio informed CALPHAD assessment of the Am–U system has been realized. • A strong tendency toward phase separation across the whole composition range is predicted. • The ab initio informed Pu–U–Am thermodynamic database has been developed. • The solubility of Am and U in the liquid phase is improved by adding Pu. • The δ-Pu (fcc) phase is strongly stabilized by Am, on the contrary to the bcc phase. - Abstract: Phase diagram and thermodynamic properties of the Am–U system, that are experimentally unknown, are calculated using the CALPHAD method with input from ab initio electronic-structure calculations for the fcc and bcc phases. A strong tendency toward phase separation across the whole composition range is predicted. In addition, ab initio informed Pu–U and Am–Pu thermodynamic assessments are combined to build a Pu–U–Am thermodynamic database. Regarding the Pu-rich corner of the ternary system, predictions indicate that Am acts as a powerful δ-Pu (fcc) stabilizer. In the U-rich corner, similar predictions are made but to a lesser extent. In both cases, the bcc phase is destabilized and the fcc phase is enhanced. Finally, results and methodology are discussed and compared with previous assessments and guidelines are provided for further experimental studies.

Computational prediction of the pKas of small peptides through Conceptual DFT descriptors

Science.gov (United States)

Frau, Juan; Hernández-Haro, Noemí; Glossman-Mitnik, Daniel

2017-03-01

The experimental pKa of a group of simple amines have been plotted against several Conceptual DFT descriptors calculated by means of different density functionals, basis sets and solvation schemes. It was found that the best fits are those that relate the pKa of the amines with the global hardness η through the MN12SX density functional in connection with the Def2TZVP basis set and the SMD solvation model, using water as a solvent. The parameterized equation resulting from the linear regression analysis has then been used for the prediction of the pKa of small peptides of interest in the study of diabetes and Alzheimer disease. The accuracy of the results is relatively good, with a MAD of 0.36 units of pKa.

Progress on multi-nuclide AMS of JAEA-AMS-TONO

Science.gov (United States)

Saito-Kokubu, Yoko; Matsubara, Akihiro; Miyake, Masayasu; Nishizawa, Akimitsu; Ohwaki, Yoshio; Nishio, Tomohiro; Sanada, Katsuki; Hanaki, Tatsumi

2015-10-01

The JAEA-AMS-TONO (Japan Atomic Energy Agency's Accelerator Mass Spectrometer established at the Tono Geoscience Center) facility has been used for the dating of geological samples. The AMS system is versatile, based on a 5 MV tandem Pelletron-type accelerator. Since its establishment in 1997, the AMS system has been used for measurement of carbon-14 (14C) mainly for 14C dating studies in neotectonics and hydrogeology, in support of JAEA's research on geosphere stability applicable to the long-term isolation of high-level radioactive waste. Results of the measurement of 14C in soils and plants has been applied to the dating of fault activity and volcanism. Development of beryllium-10 (10Be) and aluminum-26 (26Al) AMS systems are now underway to enhance the capability of the multi-nuclide AMS in studies of dating by cosmogenic nuclides. The 10Be-AMS system has already been used for routine measurements in applied studies and improvements of the measurement technique have been made. Now we plan to fine tune the system and perform test measurements to develop the 26Al-AMS system.

Progress on multi-nuclide AMS of JAEA-AMS-TONO

Energy Technology Data Exchange (ETDEWEB)

Saito-Kokubu, Yoko, E-mail: kokubu.yoko@jaea.go.jp [Japan Atomic Energy Agency, Toki, Gifu 509-5102 (Japan); Matsubara, Akihiro [Japan Atomic Energy Agency, Toki, Gifu 509-5102 (Japan); Miyake, Masayasu; Nishizawa, Akimitsu; Ohwaki, Yoshio; Nishio, Tomohiro; Sanada, Katsuki [Pesco Corp., Ltd., Toki, Gifu 509-5123 (Japan); Hanaki, Tatsumi [Japan Atomic Energy Agency, Toki, Gifu 509-5102 (Japan)

2015-10-15

The JAEA-AMS-TONO (Japan Atomic Energy Agency’s Accelerator Mass Spectrometer established at the Tono Geoscience Center) facility has been used for the dating of geological samples. The AMS system is versatile, based on a 5 MV tandem Pelletron-type accelerator. Since its establishment in 1997, the AMS system has been used for measurement of carbon-14 ({sup 14}C) mainly for {sup 14}C dating studies in neotectonics and hydrogeology, in support of JAEA’s research on geosphere stability applicable to the long-term isolation of high-level radioactive waste. Results of the measurement of {sup 14}C in soils and plants has been applied to the dating of fault activity and volcanism. Development of beryllium-10 ({sup 10}Be) and aluminum-26 ({sup 26}Al) AMS systems are now underway to enhance the capability of the multi-nuclide AMS in studies of dating by cosmogenic nuclides. The {sup 10}Be-AMS system has already been used for routine measurements in applied studies and improvements of the measurement technique have been made. Now we plan to fine tune the system and perform test measurements to develop the {sup 26}Al-AMS system.

HEU benchmark calculations and LEU preliminary calculations for IRR-1

International Nuclear Information System (INIS)

Caner, M.; Shapira, M.; Bettan, M.; Nagler, A.; Gilat, J.

2004-01-01

We performed neutronics calculations for the Soreq Research Reactor, IRR-1. The calculations were done for the purpose of upgrading and benchmarking our codes and methods. The codes used were mainly WIMS-D/4 for cell calculations and the three dimensional diffusion code CITATION for full core calculations. The experimental flux was obtained by gold wire activation methods and compared with our calculated flux profile. The IRR-1 is loaded with highly enriched uranium fuel assemblies, of the plate type. In the framework of preparation for conversion to low enrichment fuel, additional calculations were done assuming the presence of LEU fresh fuel. In these preliminary calculations we investigated the effect on the criticality and flux distributions of the increase of U-238 loading, and the corresponding uranium density.(author)

The use of reproductive vigor descriptors in studying genetic ...

African Journals Online (AJOL)

The use of reproductive vigor descriptors in studying genetic variability in nine Tunisian faba bean ( Vicia faba L.) populations. ... The dendrogram based on Nei's genetic distance of the 9 populations using UPGMA method, show some genetic drift between populations. Key words: Faba bean, agromorphological traits, ...

Feedback nash equilibria for linear quadratic descriptor differential games

NARCIS (Netherlands)

Engwerda, J.C.; Salmah, S.

2012-01-01

In this paper, we consider the non-cooperative linear feedback Nash quadratic differential game with an infinite planning horizon for descriptor systems of index one. The performance function is assumed to be indefinite. We derive both necessary and sufficient conditions under which this game has a

Feedback Nash Equilibria for Linear Quadratic Descriptor Differential Games

NARCIS (Netherlands)

Engwerda, J.C.; Salmah, Y.

2010-01-01

In this note we consider the non-cooperative linear feedback Nash quadratic differential game with an infinite planning horizon for descriptor systems of index one. The performance function is assumed to be indefinite. We derive both necessary and sufficient conditions under which this game has a

An integrated data-analysis and database system for AMS {sup 14}C

Energy Technology Data Exchange (ETDEWEB)

Kjeldsen, Henrik, E-mail: kjeldsen@phys.au.d [AMS 14C Dating Centre, Department of Physics and Astronomy, Aarhus University, Aarhus (Denmark); Olsen, Jesper [Department of Earth Sciences, Aarhus University, Aarhus (Denmark); Heinemeier, Jan [AMS 14C Dating Centre, Department of Physics and Astronomy, Aarhus University, Aarhus (Denmark)

2010-04-15

AMSdata is the name of a combined database and data-analysis system for AMS {sup 14}C and stable-isotope work that has been developed at Aarhus University. The system (1) contains routines for data analysis of AMS and MS data, (2) allows a flexible and accurate description of sample extraction and pretreatment, also when samples are split into several fractions, and (3) keeps track of all measured, calculated and attributed data. The structure of the database is flexible and allows an unlimited number of measurement and pretreatment procedures. The AMS {sup 14}C data analysis routine is fairly advanced and flexible, and it can be easily optimized for different kinds of measuring processes. Technically, the system is based on a Microsoft SQL server and includes stored SQL procedures for the data analysis. Microsoft Office Access is used for the (graphical) user interface, and in addition Excel, Word and Origin are exploited for input and output of data, e.g. for plotting data during data analysis.

Measurement of contamination by 241Am

International Nuclear Information System (INIS)

Hemmingsen, L.B.S.

1991-08-01

In relation to the fact that four employees at the Danish Isotope Center who had regularly cleaned the smoke detectors used for control measurements were found to be contaminated with 241 Am, the aim was to investigate the suitability of the Phoswich detector system for measurement of contamination of humans by 241 Am. It was also wished to compare this measuring method with other selected ones. The measurement results are presented in detail. It was found that measurements taken on the cranium with the Phoswich detectors were more suitable for measurement of contamination by 241 Am than the use of a Ge detector on the liver, - because of the first-named method's greater degree of measuring efficiency, (0.013 cps/Bq compared with 0.0001 cps/Bq in the case of Ge detector measurement) and lower minimum detectable activity in relation to that activity that was measured on A1 (one of the employees). It was found that Phoswich-detector measurement and measuring of urine samples supplemented each other in a satisfactory way. The Phoswich detector enables a quick measurement of the degree of seriousness of the contamination of a person and a relatively accurate determination of the calculated intake of contamination which has a size of at least twice the annual limit of intake size. Measurements of urine samples enable smaller amounts of contamination to be revealed, but this takes ca. 32 weeks and is less accurate than Phoswich measurement especially if a long time has elapsed after the intake. (AB) (34 refs.)

Aspartic acid complexation of Am(III) and U(VI)

International Nuclear Information System (INIS)

Saito, A.; Choppin, G.R.

1984-01-01

Stability constants of Am(III) and U(VI) with L-aspartic acid have been determined at pH 8.00 by means of the solvent extraction technique. It was found that Am(III) forms 1:1 and 1:2 complexes while U(VI) formed only the 1:1 complex under these conditions. The stability constants were: Am +3 : I = 0.10 M; log β 1 = 4.81 +- 0.03, log β 2 = 6.75 +- 0.03 I = 0.70 M; log β 1 = 4.53 +- 0.08 log β 2 = 6.65 +- 0.06 UO +2 2 : I = 0.70 M; log β 1 = 3.32 +- 0.04. Comparison of these stability constants with corresponding values of some dicarboxylate ligands suggests that at pH 8 the binding of Am +3 and UO +2 2 involves both carboxylates. In the Am-aspartate complex, the data indicate the possibility of weak interaction between the Am +3 and the amino group. (orig.)

Development of the Lund AMS system and the evaluation of a new AMS detection technique

International Nuclear Information System (INIS)

Wiebert, A.

1995-09-01

This thesis is based on work at the Lund Pelletron accelerator facility in order to improve the accuracy and efficiency of the Lund Accelerator Mass Spectrometry (AMS) system. To obtain high accuracy, all measurements are performed relative to a standard of known activity. Charge state distributions have been obtained for a number of isotopes: 9 Be, 12 C, 13 C, 16 O, 19 F, 27 Al, 35 Cl, 48 Ti and 58 Ni order to improve the transmission through the system and to reduce the isotopic fractionation in the measurements. For carbon, charge states distributions were obtained both under foil and gas stripping. The pressure profile of the Lund Pelletron system has been calculated, both under foil and gas stripping, to make possible to perform transmission calculations for a carbon beam. These results were used to design a new terminal stripper of the accelerator system. A new ion source has, during the last few years, been constructed providing a multiple sample wheel, enabling more accurate relative measurements and also providing more efficient measurements, due to a higher beam current. A new detection technique suitable for AMS measurements on heavier radionuclides, such as 36 Cl, 44 Ti and 59 Ni, has been evaluated and detection limits for 59 Ni have been derived. 59 refs, 13 figs

Prediction of protein binding sites using physical and chemical descriptors and the support vector machine regression method

International Nuclear Information System (INIS)

Sun Zhong-Hua; Jiang Fan

2010-01-01

In this paper a new continuous variable called core-ratio is defined to describe the probability for a residue to be in a binding site, thereby replacing the previous binary description of the interface residue using 0 and 1. So we can use the support vector machine regression method to fit the core-ratio value and predict the protein binding sites. We also design a new group of physical and chemical descriptors to characterize the binding sites. The new descriptors are more effective, with an averaging procedure used. Our test shows that much better prediction results can be obtained by the support vector regression (SVR) method than by the support vector classification method. (rapid communication)

Dynamic Post-Earthquake Image Segmentation with an Adaptive Spectral-Spatial Descriptor

Directory of Open Access Journals (Sweden)

Genyun Sun

2017-08-01

Full Text Available The region merging algorithm is a widely used segmentation technique for very high resolution (VHR remote sensing images. However, the segmentation of post-earthquake VHR images is more difficult due to the complexity of these images, especially high intra-class and low inter-class variability among damage objects. Herein two key issues must be resolved: the first is to find an appropriate descriptor to measure the similarity of two adjacent regions since they exhibit high complexity among the diverse damage objects, such as landslides, debris flow, and collapsed buildings. The other is how to solve over-segmentation and under-segmentation problems, which are commonly encountered with conventional merging strategies due to their strong dependence on local information. To tackle these two issues, an adaptive dynamic region merging approach (ADRM is introduced, which combines an adaptive spectral-spatial descriptor and a dynamic merging strategy to adapt to the changes of merging regions for successfully detecting objects scattered globally in a post-earthquake image. In the new descriptor, the spectral similarity and spatial similarity of any two adjacent regions are automatically combined to measure their similarity. Accordingly, the new descriptor offers adaptive semantic descriptions for geo-objects and thus is capable of characterizing different damage objects. Besides, in the dynamic region merging strategy, the adaptive spectral-spatial descriptor is embedded in the defined testing order and combined with graph models to construct a dynamic merging strategy. The new strategy can find the global optimal merging order and ensures that the most similar regions are merged at first. With combination of the two strategies, ADRM can identify spatially scattered objects and alleviates the phenomenon of over-segmentation and under-segmentation. The performance of ADRM has been evaluated by comparing with four state-of-the-art segmentation methods

Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors

Directory of Open Access Journals (Sweden)

Luis Humberto Mendoza-Huizar

2015-01-01

Full Text Available We have calculated global and local DFT reactivity descriptors for isoproturon, diuron, linuron, and chlorotoluron herbicides at the MP2/6-311++G(2d,2p level of theory. The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks. On the other hand, electrophilic, nucleophilic, and free radical attacks on isoproturon may cause the elimination of isopropyl fragment.

MBR-SIFT: A mirror reflected invariant feature descriptor using a binary representation for image matching.

Directory of Open Access Journals (Sweden)

Mingzhe Su

Full Text Available The traditional scale invariant feature transform (SIFT method can extract distinctive features for image matching. However, it is extremely time-consuming in SIFT matching because of the use of the Euclidean distance measure. Recently, many binary SIFT (BSIFT methods have been developed to improve matching efficiency; however, none of them is invariant to mirror reflection. To address these problems, in this paper, we present a horizontal or vertical mirror reflection invariant binary descriptor named MBR-SIFT, in addition to a novel image matching approach. First, 16 cells in the local region around the SIFT keypoint are reorganized, and then the 128-dimensional vector of the SIFT descriptor is transformed into a reconstructed vector according to eight directions. Finally, the MBR-SIFT descriptor is obtained after binarization and reverse coding. To improve the matching speed and accuracy, a fast matching algorithm that includes a coarse-to-fine two-step matching strategy in addition to two similarity measures for the MBR-SIFT descriptor are proposed. Experimental results on the UKBench dataset show that the proposed method not only solves the problem of mirror reflection, but also ensures desirable matching accuracy and speed.

MBR-SIFT: A mirror reflected invariant feature descriptor using a binary representation for image matching.

Science.gov (United States)

Su, Mingzhe; Ma, Yan; Zhang, Xiangfen; Wang, Yan; Zhang, Yuping

2017-01-01

The traditional scale invariant feature transform (SIFT) method can extract distinctive features for image matching. However, it is extremely time-consuming in SIFT matching because of the use of the Euclidean distance measure. Recently, many binary SIFT (BSIFT) methods have been developed to improve matching efficiency; however, none of them is invariant to mirror reflection. To address these problems, in this paper, we present a horizontal or vertical mirror reflection invariant binary descriptor named MBR-SIFT, in addition to a novel image matching approach. First, 16 cells in the local region around the SIFT keypoint are reorganized, and then the 128-dimensional vector of the SIFT descriptor is transformed into a reconstructed vector according to eight directions. Finally, the MBR-SIFT descriptor is obtained after binarization and reverse coding. To improve the matching speed and accuracy, a fast matching algorithm that includes a coarse-to-fine two-step matching strategy in addition to two similarity measures for the MBR-SIFT descriptor are proposed. Experimental results on the UKBench dataset show that the proposed method not only solves the problem of mirror reflection, but also ensures desirable matching accuracy and speed.

Neutron capture cross section of ^243Am

Science.gov (United States)

Jandel, M.

2009-10-01

The Detector for Advanced Neutron Capture Experiments (DANCE) at Los Alamos National Laboratory (LANL) was used for neutron capture cross section measurement on ^243Am. The high granularity of DANCE (160 BaF2 detectors in a 4π geometry) enables the efficient detection of prompt gamma-rays following neutron capture. DANCE is located on the 20.26 m neutron flight path 14 (FP14) at the Manuel Lujan Jr. Neutron Scattering Center at the Los Alamos Neutron Science Center (LANSCE). The methods and techniques established in [1] were used for the determination of the ^243Am neutron capture cross section. The cross sections were obtained in the range of neutron energies from 0.02 eV to 400 keV. The resonance region was analyzed using SAMMY7 and resonance parameters were extracted. The results will be compared to existing evaluations and calculations. Work was performed under the auspices of the U.S. Department of Energy at Los Alamos National Laboratory by the Los Alamos National Security, LLC under Contract No. DE-AC52-06NA25396 and at Lawrence Livermore National Laboratory by the Lawrence Livermore National Security, LLC under Contract No. DE-AC52-07NA27344. [4pt] [1] M. Jandel et al., Phys. Rev. C78, 034609 (2008)

Obscure phenomena in statistical analysis of quantitative structure-activity relationships. Part 1: Multicollinearity of physicochemical descriptors.

Science.gov (United States)

Mager, P P; Rothe, H

1990-10-01

Multicollinearity of physicochemical descriptors leads to serious consequences in quantitative structure-activity relationship (QSAR) analysis, such as incorrect estimators and test statistics of regression coefficients of the ordinary least-squares (OLS) model applied usually to QSARs. Beside the diagnosis of the known simple collinearity, principal component regression analysis (PCRA) also allows the diagnosis of various types of multicollinearity. Only if the absolute values of PCRA estimators are order statistics that decrease monotonically, the effects of multicollinearity can be circumvented. Otherwise, obscure phenomena may be observed, such as good data recognition but low predictive model power of a QSAR model.

47 CFR 1.1623 - Probability calculation.

Science.gov (United States)

2010-10-01

... 47 Telecommunication 1 2010-10-01 2010-10-01 false Probability calculation. 1.1623 Section 1.1623 Telecommunication FEDERAL COMMUNICATIONS COMMISSION GENERAL PRACTICE AND PROCEDURE Random Selection Procedures for Mass Media Services General Procedures § 1.1623 Probability calculation. (a) All calculations shall be...

Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects.

Science.gov (United States)

Jardínez, Christiaan; Vela, Alberto; Cruz-Borbolla, Julián; Alvarez-Mendez, Rodrigo J; Alvarado-Rodríguez, José G

2016-12-01

The relationship between the chemical structure and biological activity (log IC 50 ) of 40 derivatives of 1,4-dihydropyridines (DHPs) was studied using density functional theory (DFT) and multiple linear regression analysis methods. With the aim of improving the quantitative structure-activity relationship (QSAR) model, the reduced density gradient s( r) of the optimized equilibrium geometries was used as a descriptor to include weak non-covalent interactions. The QSAR model highlights the correlation between the log IC 50 with highest molecular orbital energy (E HOMO ), molecular volume (V), partition coefficient (log P), non-covalent interactions NCI(H4-G) and the dual descriptor [Δf(r)]. The model yielded values of R 2 =79.57 and Q 2 =69.67 that were validated with the next four internal analytical validations DK=0.076, DQ=-0.006, R P =0.056, and R N =0.000, and the external validation Q 2 boot =64.26. The QSAR model found can be used to estimate biological activity with high reliability in new compounds based on a DHP series. Graphical abstract The good correlation between the log IC 50 with the NCI (H4-G) estimated by the reduced density gradient approach of the DHP derivatives.

Control Configuration Selection for Multivariable Descriptor Systems

DEFF Research Database (Denmark)

Shaker, Hamid Reza; Stoustrup, Jakob

2012-01-01

Control configuration selection is the procedure of choosing the appropriate input and output pairs for the design of SISO (or block) controllers. This step is an important prerequisite for a successful industrial control strategy. In industrial practices it is often the case that the system, whi...... is that it can be used to propose a richer sparse or block diagonal controller structure. The interaction measure is used for control configuration selection of the linearized CSTR model with descriptor from....

Attributes and descriptors for building performance evaluation

Directory of Open Access Journals (Sweden)

S. Gopikrishnan

2017-12-01

In order to obtain the right feedback in levels of satisfaction with respect to these attributes, there is a need to have appropriate descriptors for incorporation in a survey instrument. This paper identifies attributes that indicate building performance and provides simple description of these attributes based on which items can be generated for a questionnaire. Such items can enable any user/occupant to easily understand the characteristics of these attributes and offer an objective feedback during questionnaire survey.

Molecular dynamic and quantum chemical calculations for phthalazine derivatives as corrosion inhibitors of mild steel in 1 M HCl

Energy Technology Data Exchange (ETDEWEB)

Musa, Ahmed Y., E-mail: AMUSA6@UWO.CA [Department of Chemistry, University of Western Ontario, 1151 Richmond Street, London, Ontario, N6A 5B7 (Canada); Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi, 43600 Selangor (Malaysia); Jalgham, Ramzi T.T.; Mohamad, Abu Bakar [Department of Chemical and Process Engineering, Universiti Kebangsaan Malaysia, Bangi, 43600 Selangor (Malaysia)

2012-03-15

Highlights: Black-Right-Pointing-Pointer The inhibition of three phthalazine derivatives was studied. Black-Right-Pointing-Pointer The inhibition efficiency increased in the following order: PTD < PT < PTO. Black-Right-Pointing-Pointer The adsorption energies were calculated using molecular dynamics simulations. Black-Right-Pointing-Pointer Quantum chemical parameters were calculated using the AM1, MNDO and PM3 methods. Black-Right-Pointing-Pointer The adsorption of phthalazine derivatives obeys the Langmuir adsorption isotherm. - Abstract: The abilities of phthalazine derivatives, including phthalazine (PT), phthalazone (PTO) and phthalhydrazide (PTD), to inhibit the corrosion of mild steel in 1 M HCl at 30 Degree-Sign C were studied using electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization measurements. Theoretical calculations were performed to investigate the electronic structures of the PT derivatives. Our results showed that the inhibition efficiencies of these derivatives improved with increases in concentration. The data also showed that PTD < PT < PTO in terms of the inhibiting efficiency. Theoretical calculations also revealed that PTO is expected to be the best inhibitor among the studied phthalazine derivatives.

Kinematics of the AM-50 heading machine cutting head

Energy Technology Data Exchange (ETDEWEB)

Sikora, W; Bak, K; Klich, R [Politechnika Slaska, Gliwice (Poland). Instytut Mechanizacji Gornictwa

1987-01-01

Analyzes motion of the cutter head of the AM-50 heading machine. Two types of head motion are comparatively evaluated: planar motion and spatial motion. The spatial motion consists of the head rotational motion and horizontal or vertical feed motion, while planar motion consists of rotational motion and vertical feed motion. Equations that describe head motion under conditions of cutter vertical or horizontal feed motion are derived. The angle between the cutting speed direction and working speed direction is defined. On the basis of these formulae variations of cutting speed depending on the cutting tool position on a cutter head are calculated. Calculations made for 2 extreme cutting tools show that the cutting speed ranges from 1,205 m/s to 3,512 m/s. 4 refs.

Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space.

Science.gov (United States)

Miyao, Tomoyuki; Funatsu, Kimito

2017-08-01

When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located in a specific region in the chemical space, we propose to search them inside training data domains (TDDs), which are dense areas of a training dataset in the chemical space. We investigated TDDs' features using diverse and local datasets, assuming that GDB11 is the chemical universe. These two analyses showed that considering TDDs gives higher chance of finding chemical structures than a random search-based method, and that novel chemical structures actually exist inside TDDs. In addition to those findings, we tested the hypothesis that chemical structures were distributed on the limited areas of chemical space. This hypothesis was confirmed by the fact that distances among chemical structures in several descriptor spaces were much shorter than those among randomly generated coordinates in the training data range. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

New Fukui, dual and hyper-dual kernels as bond reactivity descriptors.

Science.gov (United States)

Franco-Pérez, Marco; Polanco-Ramírez, Carlos-A; Ayers, Paul W; Gázquez, José L; Vela, Alberto

2017-06-21

We define three new linear response indices with promising applications for bond reactivity using the mathematical framework of τ-CRT (finite temperature chemical reactivity theory). The τ-Fukui kernel is defined as the ratio between the fluctuations of the average electron density at two different points in the space and the fluctuations in the average electron number and is designed to integrate to the finite-temperature definition of the electronic Fukui function. When this kernel is condensed, it can be interpreted as a site-reactivity descriptor of the boundary region between two atoms. The τ-dual kernel corresponds to the first order response of the Fukui kernel and is designed to integrate to the finite temperature definition of the dual descriptor; it indicates the ambiphilic reactivity of a specific bond and enriches the traditional dual descriptor by allowing one to distinguish between the electron-accepting and electron-donating processes. Finally, the τ-hyper dual kernel is defined as the second-order derivative of the Fukui kernel and is proposed as a measure of the strength of ambiphilic bonding interactions. Although these quantities have never been proposed, our results for the τ-Fukui kernel and for τ-dual kernel can be derived in zero-temperature formulation of the chemical reactivity theory with, among other things, the widely-used parabolic interpolation model.

Significance of changes of plasma levels of AM, CGRP, sICAM-1 and THcy in patients with pregnancy induced hypertension (PIM)

International Nuclear Information System (INIS)

Xu Fei; Chen Daozhen; Wang Junfeng; Yang Min; Pan Donghui

2009-01-01

Objective: To study the relationship between changes of plasma levels of adrenomedullin(AM), calcitonin-gene-related peptide(CGRP), soluble intercellular adhesion molecule-1(sICAM-1), total homocysteine(THcy) and the progression of disease in patients with PIH. Methods: Plasma AM, CGRP(with RIA), sICAM-1(with ELISA) and THcy(with CLIA) levels were measured in 1)35 non-pregnant women 2) 35 normal pregnant women and 3) 35 women with PIH(both before and after two weeks' treatment). Results: The plasma AM levels in normal pregnant women were insignificantly higher than those in non-pregnant women (P>0.05). The plasma AM levels in patients with PIH before treatment were significantly higher than those in normal pregnant women (P 0.05). Both plasma sICAM-1 and THcy levels in normal pregnant women were insignificantly higher than those in non-pregnant women. The levels were significantly higher in patients with PIH before treatment than those in normal pregnant women and became only insignificantly higher after treatment. Conclusion: Changes of plasma levels of AM, CGRP, sICAM-1 and THcy were closely related to the disease process in patients with PIH. (authors)

Use of chemometric and quantum-mechanical methods in the analysis of bioactive terpenoids and phenylpropanoids against the Aedes aegypti

Directory of Open Access Journals (Sweden)

Reginaldo Bezerra dos Santos

2010-01-01

Full Text Available Dengue fever is one of the main public health problems in the world. Many mosquitoes have developed resistance to the conventional insecticides used. Thus, the search for vegetable extracts and natural substances as alternative insecticides has increased. In this study, chemometric methods were employed to classify a group of terpenoid and phenylpropanoid compounds with biological activity against the larval of the A. aegypti mosquitoes. The AM1 (Austin Model 1 method was used to calculate a set of molecular descriptors (properties for the studied compounds. Then, the descriptors were analyzed using the following methods of pattern recognition: Principal Component Analysis (PCA and Hierarchical Clustering Analysis (HCA. The PCA and HCA methods have shown to be very effective for the classification of the study compounds in two groups (active and inactive. The electronic variables EHOMO-1, EHOMO-2, ELUMO, ELUMO+2, and the structural LogP were used to classify as active and inactive compounds. In most studied compounds, the variables responsible for separating active from inactive compounds were electronic descriptors. Thus, it can be concluded that electronic effects play a fundamental role in the interaction between biological receptor and terpenoid and phenylpropanoid compounds with activity against larval A. aegypti mosquitoes.

Uso de métodos quimiométricos e mecânico-quanticos na análise de terpenóides e fenilpropanóides bioativos contra o Aedes aegypti

Directory of Open Access Journals (Sweden)

Reginaldo Bezerra dos Santos

2009-12-01

Full Text Available Dengue fever is one of the main public health problems in the world. Many mosquitoes have developed resistance to the conventional insecticides used. Thus, the search for vegetable extracts and natural substances as alternative insecticides has increased. In this study, chemometric methods were employed to classify a group ofterpenoid and phenylpropanoid compounds with biological activity against the larval of the A. aegypti mosquitoes. The AM1 (Austin Model 1 method was used to calculate a set of molecular descriptors (properties for the studied compounds. Then, the descriptors were analyzed using the following methods of pattern recognition: Principal Component Analysis (PCA and Hierarchical Clustering Analysis (HCA. The PCA and HCA methods have shown to be very effective for the classification of the study compounds in two groups (active and inactive. The electronic variables EHOMO-1, EHOMO-2, ELUMO, ELUMO+2, and the structural LogP were used to classify as active and inactive compounds. In most studied compounds, the variables responsible for separating active from inactive compounds were electronic descriptors. Thus, it can be concluded that electronic effects play a fundamental role in the interaction between biological receptor and terpenoid and phenylpropanoid compounds with activity against larval A. aegypti mosquitoes.

Self-organizing maps of molecular descriptors for sesquiterpene lactones and their application to the chemotaxonomy of the Asteraceae family.

Science.gov (United States)

Scotti, Marcus T; Emerenciano, Vicente; Ferreira, Marcelo J P; Scotti, Luciana; Stefani, Ricardo; da Silva, Marcelo S; Mendonça Junior, Francisco Jaime B

2012-04-20

The Asteraceae, one of the largest families among angiosperms, is chemically characterised by the production of sesquiterpene lactones (SLs). A total of 1,111 SLs, which were extracted from 658 species, 161 genera, 63 subtribes and 15 tribes of Asteraceae, were represented and registered in two dimensions in the SISTEMATX, an in-house software system, and were associated with their botanical sources. The respective 11 block of descriptors: Constitutional, Functional groups, BCUT, Atom-centred, 2D autocorrelations, Topological, Geometrical, RDF, 3D-MoRSE, GETAWAY and WHIM were used as input data to separate the botanical occurrences through self-organising maps. Maps that were generated with each descriptor divided the Asteraceae tribes, with total index values between 66.7% and 83.6%. The analysis of the results shows evident similarities among the Heliantheae, Helenieae and Eupatorieae tribes as well as between the Anthemideae and Inuleae tribes. Those observations are in agreement with systematic classifications that were proposed by Bremer, which use mainly morphological and molecular data, therefore chemical markers partially corroborate with these classifications. The results demonstrate that the atom-centred and RDF descriptors can be used as a tool for taxonomic classification in low hierarchical levels, such as tribes. Descriptors obtained through fragments or by the two-dimensional representation of the SL structures were sufficient to obtain significant results, and better results were not achieved by using descriptors derived from three-dimensional representations of SLs. Such models based on physico-chemical properties can project new design SLs, similar structures from literature or even unreported structures in two-dimensional chemical space. Therefore, the generated SOMs can predict the most probable tribe where a biologically active molecule can be found according Bremer classification.

An efficient descriptor model for designing materials for solar cells

Science.gov (United States)

Alharbi, Fahhad H.; Rashkeev, Sergey N.; El-Mellouhi, Fedwa; Lüthi, Hans P.; Tabet, Nouar; Kais, Sabre

2015-11-01

An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the absorption spectrum (α(E)) of the material. The charge transport properties of the explored materials are modelled using the characteristic diffusion length (Ld) determined for the respective family of compounds. The presented model surpasses the widely used Scharber model developed for bulk heterojunction solar cells. Using published experimental data, we show that the presented model is more accurate in predicting the achievable efficiencies. To model both excitonic and non-excitonic systems, two different sets of parameters are used to account for the different modes of operation. The analysis of the presented descriptor model clearly shows the benefit of including α(E) and Ld in view of improved screening results.

hERG classification model based on a combination of support vector machine method and GRIND descriptors

DEFF Research Database (Denmark)

Li, Qiyuan; Jorgensen, Flemming Steen; Oprea, Tudor

2008-01-01

and diverse library of 495 compounds. The models combine pharmacophore-based GRIND descriptors with a support vector machine (SVM) classifier in order to discriminate between hERG blockers and nonblockers. Our models were applied at different thresholds from 1 to 40 mu m and achieved an overall accuracy up...

A 3D visualization of the substituent effect : A brief analysis of two components of the operational formula of dual descriptor for open-shell systems.

Science.gov (United States)

Martínez-Araya, Jorge I; Yepes, Diana; Jaque, Pablo

2017-12-27

Six organometallic compounds coming from a basic Mo-based complex were analyzed from the perspective of the dual descriptor in order to detect subtle influences that a substituent group could exert on the reactive core at a long range. Since the aforementioned complexes are open-shell systems, the used operational formula for the dual descriptor is that one defined for those aforementioned systems, which was then compared with spin density. In addition, dual descriptor was decomposed into two terms, each of which was also applied on every molecular system. The obtained results indicated that components of dual descriptor could become more useful than the operational formula of dual descriptor because differences exerted by the substituents at the para position were better detected by components of dual descriptor rather than the dual descriptor by itself.

Protein-protein docking using region-based 3D Zernike descriptors.

Science.gov (United States)

Venkatraman, Vishwesh; Yang, Yifeng D; Sael, Lee; Kihara, Daisuke

2009-12-09

Protein-protein interactions are a pivotal component of many biological processes and mediate a variety of functions. Knowing the tertiary structure of a protein complex is therefore essential for understanding the interaction mechanism. However, experimental techniques to solve the structure of the complex are often found to be difficult. To this end, computational protein-protein docking approaches can provide a useful alternative to address this issue. Prediction of docking conformations relies on methods that effectively capture shape features of the participating proteins while giving due consideration to conformational changes that may occur. We present a novel protein docking algorithm based on the use of 3D Zernike descriptors as regional features of molecular shape. The key motivation of using these descriptors is their invariance to transformation, in addition to a compact representation of local surface shape characteristics. Docking decoys are generated using geometric hashing, which are then ranked by a scoring function that incorporates a buried surface area and a novel geometric complementarity term based on normals associated with the 3D Zernike shape description. Our docking algorithm was tested on both bound and unbound cases in the ZDOCK benchmark 2.0 dataset. In 74% of the bound docking predictions, our method was able to find a near-native solution (interface C-alphaRMSD 3D Zernike descriptors are adept in capturing shape complementarity at the protein-protein interface and useful for protein docking prediction. Rigorous benchmark studies show that our docking approach has a superior performance compared to existing methods.

Qualitative spatial logic descriptors from 3D indoor scenes to generate explanations in natural language.

Science.gov (United States)

Falomir, Zoe; Kluth, Thomas

2018-05-01

The challenge of describing 3D real scenes is tackled in this paper using qualitative spatial descriptors. A key point to study is which qualitative descriptors to use and how these qualitative descriptors must be organized to produce a suitable cognitive explanation. In order to find answers, a survey test was carried out with human participants which openly described a scene containing some pieces of furniture. The data obtained in this survey are analysed, and taking this into account, the QSn3D computational approach was developed which uses a XBox 360 Kinect to obtain 3D data from a real indoor scene. Object features are computed on these 3D data to identify objects in indoor scenes. The object orientation is computed, and qualitative spatial relations between the objects are extracted. These qualitative spatial relations are the input to a grammar which applies saliency rules obtained from the survey study and generates cognitive natural language descriptions of scenes. Moreover, these qualitative descriptors can be expressed as first-order logical facts in Prolog for further reasoning. Finally, a validation study is carried out to test whether the descriptions provided by QSn3D approach are human readable. The obtained results show that their acceptability is higher than 82%.

Neural network-based feature point descriptors for registration of optical and SAR images

Science.gov (United States)

Abulkhanov, Dmitry; Konovalenko, Ivan; Nikolaev, Dmitry; Savchik, Alexey; Shvets, Evgeny; Sidorchuk, Dmitry

2018-04-01

Registration of images of different nature is an important technique used in image fusion, change detection, efficient information representation and other problems of computer vision. Solving this task using feature-based approaches is usually more complex than registration of several optical images because traditional feature descriptors (SIFT, SURF, etc.) perform poorly when images have different nature. In this paper we consider the problem of registration of SAR and optical images. We train neural network to build feature point descriptors and use RANSAC algorithm to align found matches. Experimental results are presented that confirm the method's effectiveness.

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.

Determination of polyparameter linear free energy relationship (pp-LFER) substance descriptors for established and alternative flame retardants.

Science.gov (United States)

Stenzel, Angelika; Goss, Kai-Uwe; Endo, Satoshi

2013-02-05

Polyparameter linear free energy relationships (pp-LFERs) can predict partition coefficients for a multitude of environmental and biological phases with high accuracy. In this work, the pp-LFER substance descriptors of 40 established and alternative flame retardants (e.g., polybrominated diphenyl ethers, hexabromocyclododecane, bromobenzenes, trialkyl phosphates) were determined experimentally. In total, 251 data for gas-chromatographic (GC) retention times and liquid/liquid partition coefficients (K) were measured and used to calibrate the pp-LFER substance descriptors. Substance descriptors were validated through a comparison between predicted and experimental log K for the systems octanol/water (K(ow)), water/air (K(wa)), organic carbon/water (K(oc)) and liposome/water (K(lipw)), revealing a high reliability of pp-LFER predictions based on our descriptors. For instance, the difference between predicted and experimental log K(ow) was <0.3 log units for 17 out of 21 compounds for which experimental values were available. Moreover, we found an indication that the H-bond acceptor value (B) depends on the solvent for some compounds. Thus, for predicting environmentally relevant partition coefficients it is important to determine B values using measurements in aqueous systems. The pp-LFER descriptors calibrated in this study can be used to predict partition coefficients for which experimental data are unavailable, and the predicted values can serve as references for further experimental measurements.

Development of the Lund AMS system and the evaluation of a new AMS detection technique

Energy Technology Data Exchange (ETDEWEB)

Wiebert, A

1995-09-01

This thesis is based on work at the Lund Pelletron accelerator facility in order to improve the accuracy and efficiency of the Lund Accelerator Mass Spectrometry (AMS) system. To obtain high accuracy, all measurements are performed relative to a standard of known activity. Charge state distributions have been obtained for a number of isotopes: {sup 9}Be, {sup 12}C, {sup 13}C, {sup 16}O, {sup 19}F, {sup 27}Al, {sup 35}Cl, {sup 48}Ti and {sup 58}Ni order to improve the transmission through the system and to reduce the isotopic fractionation in the measurements. For carbon, charge states distributions were obtained both under foil and gas stripping. The pressure profile of the Lund Pelletron system has been calculated, both under foil and gas stripping, to make possible to perform transmission calculations for a carbon beam. These results were used to design a new terminal stripper of the accelerator system. A new ion source has, during the last few years, been constructed providing a multiple sample wheel, enabling more accurate relative measurements and also providing more efficient measurements, due to a higher beam current. A new detection technique suitable for AMS measurements on heavier radionuclides, such as {sup 36}Cl,{sup 44}Ti and {sup 59}Ni, has been evaluated and detection limits for {sup 59}Ni have been derived. 59 refs, 13 figs.

AMS Days: "the results are phenomenal"

CERN Multimedia

2015-01-01

Following the conclusion of the successful AMS Days at CERN (see here), we sat down with leading minds in space science and particle physics to discuss their thoughts on the recent positron-excess results as well as the future of the AMS physics programme.   Samuel Ting, AMS spokesperson: Roberto Battiston, President of the Italian Space Agency (ASI): William H. Gerstenmaier, Human Exploration and Operations Directorate, NASA: Edward C. Stone (Caltech), Voyager 1 and 2 principal investigator:

Shuffling cross-validation-bee algorithm as a new descriptor selection method for retention studies of pesticides in biopartitioning micellar chromatography.

Science.gov (United States)

Zarei, Kobra; Atabati, Morteza; Ahmadi, Monire

2017-05-04

Bee algorithm (BA) is an optimization algorithm inspired by the natural foraging behaviour of honey bees to find the optimal solution which can be proposed to feature selection. In this paper, shuffling cross-validation-BA (CV-BA) was applied to select the best descriptors that could describe the retention factor (log k) in the biopartitioning micellar chromatography (BMC) of 79 heterogeneous pesticides. Six descriptors were obtained using BA and then the selected descriptors were applied for model development using multiple linear regression (MLR). The descriptor selection was also performed using stepwise, genetic algorithm and simulated annealing methods and MLR was applied to model development and then the results were compared with those obtained from shuffling CV-BA. The results showed that shuffling CV-BA can be applied as a powerful descriptor selection method. Support vector machine (SVM) was also applied for model development using six selected descriptors by BA. The obtained statistical results using SVM were better than those obtained using MLR, as the root mean square error (RMSE) and correlation coefficient (R) for whole data set (training and test), using shuffling CV-BA-MLR, were obtained as 0.1863 and 0.9426, respectively, while these amounts for the shuffling CV-BA-SVM method were obtained as 0.0704 and 0.9922, respectively.

Ship detection based on rotation-invariant HOG descriptors for airborne infrared images

Science.gov (United States)

Xu, Guojing; Wang, Jinyan; Qi, Shengxiang

2018-03-01

Infrared thermal imagery is widely used in various kinds of aircraft because of its all-time application. Meanwhile, detecting ships from infrared images attract lots of research interests in recent years. In the case of downward-looking infrared imagery, in order to overcome the uncertainty of target imaging attitude due to the unknown position relationship between the aircraft and the target, we propose a new infrared ship detection method which integrates rotation invariant gradient direction histogram (Circle Histogram of Oriented Gradient, C-HOG) descriptors and the support vector machine (SVM) classifier. In details, the proposed method uses HOG descriptors to express the local feature of infrared images to adapt to changes in illumination and to overcome sea clutter effects. Different from traditional computation of HOG descriptor, we subdivide the image into annular spatial bins instead of rectangle sub-regions, and then Radial Gradient Transform (RGT) on the gradient is applied to achieve rotation invariant histogram information. Considering the engineering application of airborne and real-time requirements, we use SVM for training ship target and non-target background infrared sample images to discriminate real ships from false targets. Experimental results show that the proposed method has good performance in both the robustness and run-time for infrared ship target detection with different rotation angles.

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.

Universal Fragment Descriptors for Predicting Electronic and Mechanical Properties of Inorganic Crystals

Science.gov (United States)

Oses, Corey; Isayev, Olexandr; Toher, Cormac; Curtarolo, Stefano; Tropsha, Alexander

Historically, materials discovery is driven by a laborious trial-and-error process. The growth of materials databases and emerging informatics approaches finally offer the opportunity to transform this practice into data- and knowledge-driven rational design-accelerating discovery of novel materials exhibiting desired properties. By using data from the AFLOW repository for high-throughput, ab-initio calculations, we have generated Quantitative Materials Structure-Property Relationship (QMSPR) models to predict critical materials properties, including the metal/insulator classification, band gap energy, and bulk modulus. The prediction accuracy obtained with these QMSPR models approaches training data for virtually any stoichiometric inorganic crystalline material. We attribute the success and universality of these models to the construction of new materials descriptors-referred to as the universal Property-Labeled Material Fragments (PLMF). This representation affords straightforward model interpretation in terms of simple heuristic design rules that could guide rational materials design. This proof-of-concept study demonstrates the power of materials informatics to dramatically accelerate the search for new materials.

Neutron and gamma-ray spectra of 239PuBe and 241AmBe

International Nuclear Information System (INIS)

Vega-Carrillo, H.R.; Manzanares-Acuna, Eduardo; Becerra-Ferreiro, A.M.; Carrillo-Nunez, Aureliano

2002-01-01

Neutron and gamma-ray spectra of 239 PuBe and 241 AmBe were measured and their dosimetric features were calculated. Neutron spectra were measured using a multisphere neutron spectrometer with a 6 LiI(Eu) scintillator. The 239 PuBe neutron spectrum was measured in an open environment, while the 241 AmBe neutron spectrum was measured in a closed environment. Gamma-ray spectra were measured using a NaI(Tl) scintillator using the same experimental conditions for both sources. The effect of measuring conditions for the 241 AmBe neutron spectrum indicates the presence of epithermal and thermal neutrons. The low-resolution neutron spectra obtained with the multisphere spectrometer allows one to calculate the dosimetric features of neutron sources. At 100 cm both sources produce approximately the same count rate as that of the 4.4 MeV gamma-ray per unit of alpha emitter activity

Am(VI) Extraction Final Report: FY16

Energy Technology Data Exchange (ETDEWEB)

Mincher, Bruce Jay [Idaho National Lab. (INL), Idaho Falls, ID (United States); Grimes, Travis Shane [Idaho National Lab. (INL), Idaho Falls, ID (United States); Tillotson, Richard Dean [Idaho National Lab. (INL), Idaho Falls, ID (United States); Law, Jack Douglas [Idaho National Lab. (INL), Idaho Falls, ID (United States)

2016-08-01

This report summarizes activities related to hexavalent Am extraction for FY16, in completion of FCR&D Milestone M3FT-16IN030103027. Activities concentrated on three areas of research: 1) centrifugal contactor hot testing, 2) Am(VI) stability studies, and 3) alternative oxidant studies. A brief summary of each task follows. Hot Testing: A new engineering-scale oxidation and solvent extraction test bed was built at Idaho National Laboratory to allow for solvent extraction testing of minor actinide separation concepts. The test bed consists of an oxidation vessel, filtration apparatus, four, 3D printed, 2-cm diameter centrifugal contactors, feed/product vessels, and sample ports. This system replaced the previous 3 stage, 5-cm contactor test bed that was used for the initial testing in FY14. In the FY16 hot test, a feed simulant was spiked with 243Am and 139Ce and treated with 60 g/L sodium bismuthate for two hours to oxidize the Am(III) to Am(VI). This solution was then pumped through a filter and into the four-stage centrifugal contactor setup. The organic phase solvent formulation was 1 M diethylhexylbutyramide (DEHBA)/dodecane. The test showed that Am(VI) was produced by bismuthate oxidation and the residual oxidant was successfully filtered without back pressure buildup. Sixty-four percent of Am was extracted in the contactors using DEHBA. Both Am and Ce were quantitatively stripped by 0.1 M H2O2. Successful demonstration of the utility of small, printable contactors suggests that hot testing of separations concepts can now be conducted more often, since it is cheaper, generates less waste, and entails much less radcon risk than previous testing. Am(VI) stability: A rigorous examination of reagents was conducted to determine if contaminants could interfere with Am oxidation and extraction. An series of DAm measurements showed that bismuthate particle size, water source, acid quality, and DAAP batch or pre-treatment had little effect on extraction efficiency

Determination of 241Am in reindeer bone

International Nuclear Information System (INIS)

Tahtinen, P.; Hakanen, M.; Jaakkola, T.; Nikula, A.

1978-01-01

The purpose of this work was to develop a procedure to separate americium from other alpha active nuclides present in reindeer bone samples, especially 228 Th and its daughter nuclides. The 241 Am-spectrum of a reindeer bone sample analyzed using the proposed method is given. The α-spectrum was measured one week after electrodeposition. The absence of the alpha peak of 224 Ra, the daughter nuclide of 228 Th, indicates that no 228 Th was electrodeposited onto the platinum disc. Four reindeer bone samples were analyzed for 241 Am using the method developed. The 241 Am/ 239 240 Pu activity ratio in reindeer bone was 0.9 :- 0.4. These results indicate that compared to plutonium, americium is accumulated in reindeer bone more heavily than in liver. All 241 Am values presented are concentrations at the time of radioassay, and no correction has been made for the ingrowth of 241 Am formed by the decay of 241 Pu during stockpilling. However, all 241 Am determinations were made 1 to 3 yrs after sample collection, and thus the corrections due to the ingrowth can be considered slight. About 60% of plutonium body burden is located in liver and 20% in skeleton. The activity ratio 241 Am/ 239 240 Pu in these animals was about 0.2 and 1.0 in liver and skeleton, respectively. This indicates that about 60% of the 241 Am body burden is located in skeleton and about 30% in liver. It can be roughly estimated that the whole-body activity of 241 Am is thus about 40% of the 239 240 Pu body burden

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.

Grading system to categorize breast MRI using BI-RADS 5th edition: a statistical study of non-mass enhancement descriptors in terms of probability of malignancy.

Science.gov (United States)

Asada, Tatsunori; Yamada, Takayuki; Kanemaki, Yoshihide; Fujiwara, Keishi; Okamoto, Satoko; Nakajima, Yasuo

2018-03-01

To analyze the association of breast non-mass enhancement descriptors in the BI-RADS 5th edition with malignancy, and to establish a grading system and categorization of descriptors. This study was approved by our institutional review board. A total of 213 patients were enrolled. Breast MRI was performed with a 1.5-T MRI scanner using a 16-channel breast radiofrequency coil. Two radiologists determined internal enhancement and distribution of non-mass enhancement by consensus. Corresponding pathologic diagnoses were obtained by either biopsy or surgery. The probability of malignancy by descriptor was analyzed using Fisher's exact test and multivariate logistic regression analysis. The probability of malignancy by category was analyzed using Fisher's exact and multi-group comparison tests. One hundred seventy-eight lesions were malignant. Multivariate model analysis showed that internal enhancement (homogeneous vs others, p probability of malignancy (p < 0.0001). The three-grade criteria and categorization by sum-up grades of descriptors appear valid for non-mass enhancement.

Motion control of planar parallel robot using the fuzzy descriptor system approach.

Science.gov (United States)

Vermeiren, Laurent; Dequidt, Antoine; Afroun, Mohamed; Guerra, Thierry-Marie

2012-09-01

This work presents the control of a two-degree of freedom parallel robot manipulator. A quasi-LPV approach, through the so-called TS fuzzy model and LMI constraints problems is used. Moreover, in this context a way to derive interesting control laws is to keep the descriptor form of the mechanical system. Therefore, new LMI problems have to be defined that helps to reduce the conservatism of the usual results. Some relaxations are also proposed to leave the pure quadratic stability/stabilization framework. A comparison study between the classical control strategies from robotics and the control design using TS fuzzy descriptor models is carried out to show the interest of the proposed approach. Copyright © 2012 ISA. Published by Elsevier Ltd. All rights reserved.

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.

Study of the electrochemical oxidation of Am with lacunary heteropolyanions and silver nitrate

International Nuclear Information System (INIS)

Chartier, D.

1999-01-01

Electrochemical oxidation of Am(III) with certain lacunary heteropolyanions (LHPA α 2 -P 2 W 17 O 61 10- or αSiW 11 O 39 8- ) and silver nitrate is an efficient way to prepare Am(VI). This document presents bibliographic data and an experimental study of the process. Thus, it has been established that Am(IV) is an intermediate species in the reaction and occurs in 1:1 (Amt IV LHPA) or 1:2 (Am IV (LHAP) 2 ) complexes with the relevant LHPA. These 1:1 complexes of Am(IV) have been identified and isolated in this work whereas 1:2 complexes were known from previous studies. The reactivity of these complexes in oxidation shows that 1:1 complexes of Am(IV) are oxidised much more quickly than 1:2 complexes. Apparent stability constants of Am(III) and Am(IV) complexes with the relevant LHPA have been measured for a 1 M nitric acid medium. Thermodynamic data of the reaction are then assessed: redox potentials of Am pairs are computed for a 1 M nitric acid medium containing various amount of LHPA ligands. Those results show that the role of LHPA is to stabilize the intermediate species Am(IV) by lowering the Am(IV)/Am(III) pair potential of about 1 Volt. Nevertheless, if this stabilisation is too strong (i.e. of tungsto-silicate), the oxidation of Am(IV) requires high anodic potential (more than 2 V/ENH). Then, the faradic yield of the oxidation of americium is poor because of water oxidation. This study has also shown that the main role of silver is to catalyze the electrochemical oxidation of Am IV (LHPA) X complexes. Indeed, these oxidations without silver are extremely slow. An oxygen tracer experiment has been performed during the oxidation of Am(III) in Am(VI). It has been shown that the oxygen atoms of Am(VI) (AMO 2 2+ ) come from water molecules of the solvent and not from the complexing oxygen atoms of the ligands. (author)

X-ray photoelectron spectra structure and chemical bonding in AmO2

Directory of Open Access Journals (Sweden)

Teterin Yury A.

2015-01-01

Full Text Available Quantitative analysis was done of the X-ray photoelectron spectra structure in the binding energy range of 0 eV to ~35 eV for americium dioxide (AmO2 valence electrons. The binding energies and structure of the core electronic shells (~35 eV-1250 eV, as well as the relativistic discrete variation calculation results for the Am63O216 and AmO8 (D4h cluster reflecting Am close environment in AmO2 were taken into account. The experimental data show that the many-body effects and the multiplet splitting contribute to the spectral structure much less than the effects of formation of the outer (0-~15 eV binding energy and the inner (~15 eV-~35 eV binding energy valence molecular orbitals. The filled Am 5f electronic states were shown to form in the AmO2 valence band. The Am 6p electrons participate in formation of both the inner and the outer valence molecular orbitals (bands. The filled Am 6p3/2 and the O 2s electronic shells were found to make the largest contributions to the formation of the inner valence molecular orbitals. Contributions of electrons from different molecular orbitals to the chemical bond in the AmO8 cluster were evaluated. Composition and sequence order of molecular orbitals in the binding energy range 0-~35 eV in AmO2 were established. The experimental and theoretical data allowed a quantitative scheme of molecular orbitals for AmO2, which is fundamental for both understanding the chemical bond nature in americium dioxide and the interpretation of other X-ray spectra of AmO2.

AM-37 and ST-36 Are Small Molecule Bombesin Receptor Antagonists.

Science.gov (United States)

Moody, Terry W; Tashakkori, Nicole; Mantey, Samuel A; Moreno, Paola; Ramos-Alvarez, Irene; Leopoldo, Marcello; Jensen, Robert T

2017-01-01

While peptide antagonists for the gastrin-releasing peptide receptor (BB 2 R), neuromedin B receptor (BB 1 R), and bombesin (BB) receptor subtype-3 (BRS-3) exist, there is a need to develop non-peptide small molecule inhibitors for all three BBR. The BB agonist (BA)1 binds with high affinity to the BB 1 R, BB 2 R, and BRS-3. In this communication, small molecule BBR antagonists were evaluated using human lung cancer cells. AM-37 and ST-36 inhibited binding to human BB 1 R, BB 2 R, and BRS-3 with similar affinity ( K i = 1.4-10.8 µM). AM-13 and AM-14 were approximately an order of magnitude less potent than AM-37 and ST-36. The ability of BA1 to elevate cytosolic Ca 2+ in human lung cancer cells transfected with BB 1 R, BB 2 R, and BRS-3 was antagonized by AM-37 and ST-36. BA1 increased tyrosine phosphorylation of the EGFR and ERK in lung cancer cells, which was blocked by AM-37 and ST-36. AM-37 and ST-36 reduced the growth of lung cancer cells that have BBR. The results indicate that AM-37 and ST-36 function as small molecule BB receptor antagonists.

A new AMS facility based on a Cockcroft-Walton type 1 MV tandetron at IFIN-HH Magurele, Romania

Science.gov (United States)

Stan-Sion, C.; Enachescu, M.; Ghita, D. G.; Calinescu, C. I.; Petre, A.; Mosu, D. V.; Klein, M.

2014-01-01

A 1 MV AMS machine was recently installed in the National Institute for Physics and Nuclear Engineering IFIN-HH, Bucharest Romania. It is the second AMS facility at IFIN-HH having the goal not only to continue but mainly to enlarge the research area of this highly sensitive analyzing method. The multi-element AMS was developed by HVEE to measure 14C, 10Be, and 26Al, and 129I. The results of an acceptance test are presented and demonstrate that this machine is capable of routine 14C age dating and of measurements of other radioisotopes in terms of accuracy and precision as well as a low background level.

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…

A high resolution AMS-injector for the Pelletron in Lund

Indian Academy of Sciences (India)

A new analytical technique for acceptance calculations as well as PC-based ... ion source to the detector, for different ions of interest in our AMS programme, has ... ended machine is the easy access to the ion source, e.g. for maintenance and ...

Stability of neutral type descriptor system with mixed delays

International Nuclear Information System (INIS)

Li Hong; Li Houbiao; Zhong Shouming

2007-01-01

In this paper, the stability problems of general neutral type descriptor system with mixed delays are considered. Some new delay-independent stability and robust stability criteria, which are simpler and less conservative than existing results, are derived in terms of the stability of a new operator I and linear matrix inequalities (LMIs). Therefore, criteria can be easily checked by utilizing the Matlab LMI toolbox

Adsorption behavior of Am(III) on granite

International Nuclear Information System (INIS)

Zhang Yingjie; Feng Xiaogui; Liang Junfu; Chen Jing; Su Rui; Wang Ju; Liu Chunli

2009-01-01

The adsorption behavior of Am(III) on granite (sampled from drilling well BS01 at Beishan (BS) area--a potential candidate site for China's high-level radioactive waste repository, the granite sample's depth about 300 m) was studied in BS03 well groundwater by a batch technique at (25±1) degree C. The influences of pH, sulphate ion, total carbonate ion, humic acid, and concentration of the Am(III) on the adsorption behavior were also studied, and the possible adsorption mechanism was discussed. Experimental results show that the adsorption distribution rate of Am(III) on granite increases with increasing pH of aqueous phase. The chemical composition of the groundwater is the main factor which influences the species of Am(III) and adsorption behavior. The adsorption mechanism of Am(III) on granite is surface complexation. The adsorption isotherm of Am(III) on granite can be described by Freundlich's equation. (authors)

Hydrogeologic Setting of A/M Area: Framework for Groundwater Transport. Book 1

Energy Technology Data Exchange (ETDEWEB)

Van Pelt, R.; Lewis, S.E.; Aadland, R.K.

1994-03-11

This document includes a brief summary of the regional geology within a 200--mile radius of the A/M Area, a summary of stratigraphy and hydrostratigraphic nomenclature as it applies to the A/M Area, and a summary of stratigraphy and hydrostratigraphy specific to the A/M Area. Five different stratigraphic cross sections show site-specific geology of the Tertiary section of the Upper Atlantic Coastal Plain geologic province within the A/M Area. The Cretaceous section lacks detail because the deepest wells penetrate only the uppermost part of the Upper Cretaceous sediments. Most of the wells are confined to the Tertiary section. The A/M Area is located in the northwestern corner of the Savannah River Site (SRS). The area serves as a main administrative hub for the site. Between 1958 and 1985, approximately 2,000,000 pounds of volatile organic solvents (metal degreasers, primarily trichloroethylene and tetrachloroethylene) were routed to the M Area Settling Basin. Between 1954 and 1958, effluent also was discharged to Tim`s Branch via the A014 Outfall. In the main M Area Solvent Handling/Storage Area, a significant amount of leakage occurred from drums stored during this time period. Extensive quantities of solvents were transported, via the Process Sewer Line, to the M Area Settling Basin, and leaks occurred along this line as well. A smaller source area has been identified and is centered around the Savannah River Laboratory (SRL) (now called the Savannah River Technology Center [SRTC]) Complex. All of these source areas are represented by solvent contamination in the groundwater system. (Abstract Truncated)

NMR spectrometers as "magnetic tongues": prediction of sensory descriptors in canned tomatoes

DEFF Research Database (Denmark)

Malmendal, Anders; Amoresano, Claudia; Trotta, Roberta

2011-01-01

The perception of odor and flavor of food is a complicated physiological and psychological process that cannot be explained by simple models. Quantitative descriptive analysis is a technique used to describe sensory features. Nevertheless, the availability of a number of instrumental techniques has...... opened up the possibility to calibrate the sensory perception. In this frame, we have tested the potentiality of nuclear magnetic resonance spectroscopy as a predictive tool to measure sensory descriptors. In particular, we have used an NMR metabolomic approach that allowed us to differentiate...... the analyzed samples based on their chemical composition. We were able to correlate the NMR metabolomic fingerprints recorded for canned tomato samples to the sensory descriptors bitterness, sweetness, sourness, saltiness, tomato and metal taste, redness, and density, suggesting that NMR might be a very useful...

Retention and distribution of 241AmIII in neonatal beagles

International Nuclear Information System (INIS)

Stevens, W.; Atherton, D.R.; Bates, D.; Lloyd, R.D.; Buster, D.S.; Bruenger, F.W.

1977-01-01

The distribution of Am in newborn beagles was studied during the first week after birth. Seven litter mates (4 males, 3 females) weighing 250-280 g were injected intravenously with 3.0 μCi 241 AmIII/kg, in citrate buffer, at 1 day of age and sacrificed 1, 3 and 5 days later. At sacrifice, livers, spleens, kidneys, other selected soft tissues and skeletons were analyzed for Am content. Cumulative excretion during the time observed was 6.7% of the injected dose, 5.5% of which occurred during the first day. Skeletal retention ranged from 76% of the injected dose at 1 day to 84% by 5 days. The skeletons of dogs given the same dose of Am at 18 months of age contained 29% of the injected Am at 1 week. The relative distribution of Am within the skeleton was dependent on the state of development of its individual bones and differed considerably from that of the young adult. In neonates, the Am content of the bones of the skull was 3 times that seen in dogs injected as young adults. Initial liver deposition of Am in neonates was only 7%, in contrast to approximately 50% in young adult beagles. The subcellular distribution of Am in liver also differed in the two age groups. In neonates, a greater fraction of the nuclide was associated with soluble proteins of the cytosol, and the increase in the Am content of mitochondria and lysosomes proceeded at a much slower rate than was observed in mature animals. (author)

Sorption of 241Am by Aspergillus niger spore and hyphae

International Nuclear Information System (INIS)

Yuanyou Yang; Ning Liu; Jiali Liao; Jiannan Jin; Shunzhong Luo; Taiming Zhang; Pengji Zhao

2004-01-01

Biosorption of 241 Am by a fungus A. niger, including the spore and hyphae, was investigated. The preliminary results showed that the adsorption of 241 Am by the microorganism was efficient. More than 96% of the total 241 Am could be removed from 241 Am solutions of 5.6-111 MBq/l (C 0 ) by spore and hyphae of A. niger, with adsorbed 241 Am metal (Q) of 7.2-142.4 MBq/g biomass, and 5.2-106.5 MBq/g, respectively. The biosorption equilibrium was achieved within 1 hour and the optimum pH range was pH 1-3. No obvious effects on 241 Am adsorption by the fungus were observed at 10-45 deg C, or in solutions containing Au 3+ or Ag + , even 2000 times above the 241 Am concentration. The 241 Am biosorption by the fungus obeys the Freundlich adsorption equation. There was no significant difference between the adsorption behavior of A. niger spore and hyphae. (author)

High-speed photometry of Gaia14aae: an eclipsing AM CVn that challenges formation models

Science.gov (United States)

Green, M. J.; Marsh, T. R.; Steeghs, D. T. H.; Kupfer, T.; Ashley, R. P.; Bloemen, S.; Breedt, E.; Campbell, H. C.; Chakpor, A.; Copperwheat, C. M.; Dhillon, V. S.; Hallinan, G.; Hardy, L. K.; Hermes, J. J.; Kerry, P.; Littlefair, S. P.; Milburn, J.; Parsons, S. G.; Prasert, N.; van Roestel, J.; Sahman, D. I.; Singh, N.

2018-05-01

AM CVn-type systems are ultracompact, hydrogen-deficient accreting binaries with degenerate or semidegenerate donors. The evolutionary history of these systems can be explored by constraining the properties of their donor stars. We present high-speed photometry of Gaia14aae, an AM CVn with a binary period of 49. 7 min and the first AM CVn in which the central white dwarf is fully eclipsed by the donor star. Modelling of the light curves of this system allows for the most precise measurement to date of the donor mass of an AM CVn, and relies only on geometric and well-tested physical assumptions. We find a mass ratio q = M2/M1 = 0.0287 ± 0.0020 and masses M1 = 0.87 ± 0.02 M⊙ and M2 = 0.0250 ± 0.0013 M⊙. We compare these properties to the three proposed channels for AM CVn formation. Our measured donor mass and radius do not fit with the contraction that is predicted for AM CVn donors descended from white dwarfs or helium stars at long orbital periods. The donor properties we measure fall in a region of parameter space in which systems evolved from hydrogen-dominated cataclysmic variables are expected, but such systems should show spectroscopic hydrogen, which is not seen in Gaia14aae. The evolutionary history of this system is therefore not clear. We consider a helium-burning star or an evolved cataclysmic variable to be the most likely progenitors, but both models require additional processes and/or fine-tuning to fit the data. Additionally, we calculate an updated ephemeris which corrects for an anomalous time measurement in the previously published ephemeris.

wACSF—Weighted atom-centered symmetry functions as descriptors in machine learning potentials

Science.gov (United States)

Gastegger, M.; Schwiedrzik, L.; Bittermann, M.; Berzsenyi, F.; Marquetand, P.

2018-06-01

We introduce weighted atom-centered symmetry functions (wACSFs) as descriptors of a chemical system's geometry for use in the prediction of chemical properties such as enthalpies or potential energies via machine learning. The wACSFs are based on conventional atom-centered symmetry functions (ACSFs) but overcome the undesirable scaling of the latter with an increasing number of different elements in a chemical system. The performance of these two descriptors is compared using them as inputs in high-dimensional neural network potentials (HDNNPs), employing the molecular structures and associated enthalpies of the 133 855 molecules containing up to five different elements reported in the QM9 database as reference data. A substantially smaller number of wACSFs than ACSFs is needed to obtain a comparable spatial resolution of the molecular structures. At the same time, this smaller set of wACSFs leads to a significantly better generalization performance in the machine learning potential than the large set of conventional ACSFs. Furthermore, we show that the intrinsic parameters of the descriptors can in principle be optimized with a genetic algorithm in a highly automated manner. For the wACSFs employed here, we find however that using a simple empirical parametrization scheme is sufficient in order to obtain HDNNPs with high accuracy.

An insight into morphometric descriptors of cell shape that pertain to regenerative medicine.

Science.gov (United States)

Lobo, Joana; See, Eugene Yong-Shun; Biggs, Manus; Pandit, Abhay

2016-07-01

Cellular morphology has recently been indicated as a powerful indicator of cellular function. The analysis of cell shape has evolved from rudimentary forms of microscopic visual inspection to more advanced methodologies that utilize high-resolution microscopy coupled with sophisticated computer hardware and software for data analysis. Despite this progress, there is still a lack of standardization in quantification of morphometric parameters. In addition, uncertainty remains as to which methodologies and parameters of cell morphology will yield meaningful data, which methods should be utilized to categorize cell shape, and the extent of reliability of measurements and the interpretation of the resulting analysis. A large range of descriptors has been employed to objectively assess the cellular morphology in two-dimensional and three-dimensional domains. Intuitively, simple and applicable morphometric descriptors are preferable and standardized protocols for cell shape analysis can be achieved with the help of computerized tools. In this review, cellular morphology is discussed as a descriptor of cellular function and the current morphometric parameters that are used quantitatively in two- and three-dimensional environments are described. Furthermore, the current problems associated with these morphometric measurements are addressed. Copyright © 2015 John Wiley & Sons, Ltd. Copyright © 2015 John Wiley & Sons, Ltd.

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.

Prediction and Dissection of Protein-RNA Interactions by Molecular Descriptors.

Science.gov (United States)

Liu, Zhi-Ping; Chen, Luonan

2016-01-01

Protein-RNA interactions play crucial roles in numerous biological processes. However, detecting the interactions and binding sites between protein and RNA by traditional experiments is still time consuming and labor costing. Thus, it is of importance to develop bioinformatics methods for predicting protein-RNA interactions and binding sites. Accurate prediction of protein-RNA interactions and recognitions will highly benefit to decipher the interaction mechanisms between protein and RNA, as well as to improve the RNA-related protein engineering and drug design. In this work, we summarize the current bioinformatics strategies of predicting protein-RNA interactions and dissecting protein-RNA interaction mechanisms from local structure binding motifs. In particular, we focus on the feature-based machine learning methods, in which the molecular descriptors of protein and RNA are extracted and integrated as feature vectors of representing the interaction events and recognition residues. In addition, the available methods are classified and compared comprehensively. The molecular descriptors are expected to elucidate the binding mechanisms of protein-RNA interaction and reveal the functional implications from structural complementary perspective.

Linear and nonlinear relationships between biodegradation potential and molecular descriptors/fragments for organic pollutants and a theoretical interpretation

International Nuclear Information System (INIS)

He, Jia; Qin, Weichao; Zhang, Xujia; Wen, Yang; Su, Limin; Zhao, Yuanhui

2013-01-01

Prediction of the biodegradability of organic pollutants is an ecologically desirable and economically feasible tool for estimating the environmental fate of chemicals. In this paper, linear and nonlinear relationships between biological oxygen demand (BOD) and molecular descriptors/fragments have been investigated for 1130 organic chemicals. Significant relationships have been observed between the simple molecular descriptors and %BOD for some homologous compounds, but not for the whole set of compounds. Electronic parameters, such as E HOMO and E LUMO , are the dominant factors affecting the biodegradability for some homologous chemicals. However, other descriptors, such as molecular weight, acid dissociation constant and polarity still have a significant impact on the biodegradation. The best global model for %BOD prediction is that developed from a chain-based fragmentation scheme. At the same time, the theoretical relationship between %BOD and molecular descriptors/fragments has been investigated, based on a first-order kinetic process. The %BOD is nonlinearly, rather than linearly, related to the descriptors. The coefficients of determination can be significantly improved by using nonlinear models for the homologous compounds and the whole data set. After analysing 1130 ready and not ready biodegradable compounds using 23 simple descriptors and various fragmentation schemes, it was revealed that biodegradation could be well predicted from a chain-based fragmentation scheme, a decision tree and a %BOD model. The models were capable of separating NRB and RB with an overall accuracy of 87.2%, 83.0% and 82.5%, respectively. The best classification model developed was a chain-based model but it used 155 fragments. The simplest model was a decision tree which only used 10 structural fragments. The effect of structures on the biodegradation has been analysed and the biodegradation pathway and mechanisms have been discussed based on activating and inactivating

AM-37 and ST-36 Are Small Molecule Bombesin Receptor Antagonists

Directory of Open Access Journals (Sweden)

Terry W. Moody

2017-07-01

Full Text Available While peptide antagonists for the gastrin-releasing peptide receptor (BB2R, neuromedin B receptor (BB1R, and bombesin (BB receptor subtype-3 (BRS-3 exist, there is a need to develop non-peptide small molecule inhibitors for all three BBR. The BB agonist (BA1 binds with high affinity to the BB1R, BB2R, and BRS-3. In this communication, small molecule BBR antagonists were evaluated using human lung cancer cells. AM-37 and ST-36 inhibited binding to human BB1R, BB2R, and BRS-3 with similar affinity (Ki = 1.4–10.8 µM. AM-13 and AM-14 were approximately an order of magnitude less potent than AM-37 and ST-36. The ability of BA1 to elevate cytosolic Ca2+ in human lung cancer cells transfected with BB1R, BB2R, and BRS-3 was antagonized by AM-37 and ST-36. BA1 increased tyrosine phosphorylation of the EGFR and ERK in lung cancer cells, which was blocked by AM-37 and ST-36. AM-37 and ST-36 reduced the growth of lung cancer cells that have BBR. The results indicate that AM-37 and ST-36 function as small molecule BB receptor antagonists.

AM-37 and ST-36 Are Small Molecule Bombesin Receptor Antagonists

Science.gov (United States)

Moody, Terry W.; Tashakkori, Nicole; Mantey, Samuel A.; Moreno, Paola; Ramos-Alvarez, Irene; Leopoldo, Marcello; Jensen, Robert T.

2017-01-01

While peptide antagonists for the gastrin-releasing peptide receptor (BB2R), neuromedin B receptor (BB1R), and bombesin (BB) receptor subtype-3 (BRS-3) exist, there is a need to develop non-peptide small molecule inhibitors for all three BBR. The BB agonist (BA)1 binds with high affinity to the BB1R, BB2R, and BRS-3. In this communication, small molecule BBR antagonists were evaluated using human lung cancer cells. AM-37 and ST-36 inhibited binding to human BB1R, BB2R, and BRS-3 with similar affinity (Ki = 1.4–10.8 µM). AM-13 and AM-14 were approximately an order of magnitude less potent than AM-37 and ST-36. The ability of BA1 to elevate cytosolic Ca2+ in human lung cancer cells transfected with BB1R, BB2R, and BRS-3 was antagonized by AM-37 and ST-36. BA1 increased tyrosine phosphorylation of the EGFR and ERK in lung cancer cells, which was blocked by AM-37 and ST-36. AM-37 and ST-36 reduced the growth of lung cancer cells that have BBR. The results indicate that AM-37 and ST-36 function as small molecule BB receptor antagonists. PMID:28785244

AMS ready for launch

CERN Multimedia

Katarina Anthony

2011-01-01

On 29 April, the Alpha Magnetic Spectrometer (AMS) will complete its long expedition to the International Space Station on board the space shuttle Endeavour. The Endeavour is set to lift off from NASA’s Kennedy Space Station at 15:47 EST (21:47 CET).   Samuel Ting, principal investigator for the AMS project, and Rolf Heuer, CERN Director-General, visit the Kennedy Space Centre before the AMS launch.  Courtesy of NASA and Kennedy Space Center. AMS is a CERN recognised experiment, created by an internal collaboration of 56 institutes. It will be the first large magnetic spectrometer to be used in space, and has been designed to function as an external module on the ISS. AMS will measure cosmic rays without atmospheric interference, allowing researchers on the ground to continue their search for dark matter and antimatter in the Universe. Data collected by AMS will be analysed in CERN’s new AMS Control Centre in Building 946 (due for completion in June 2011). The End...

Spherical harmonics based descriptor for neural network potentials: Structure and dynamics of Au147 nanocluster.

Science.gov (United States)

Jindal, Shweta; Chiriki, Siva; Bulusu, Satya S

2017-05-28

We propose a highly efficient method for fitting the potential energy surface of a nanocluster using a spherical harmonics based descriptor integrated with an artificial neural network. Our method achieves the accuracy of quantum mechanics and speed of empirical potentials. For large sized gold clusters (Au 147 ), the computational time for accurate calculation of energy and forces is about 1.7 s, which is faster by several orders of magnitude compared to density functional theory (DFT). This method is used to perform the global minimum optimizations and molecular dynamics simulations for Au 147 , and it is found that its global minimum is not an icosahedron. The isomer that can be regarded as the global minimum is found to be 4 eV lower in energy than the icosahedron and is confirmed from DFT. The geometry of the obtained global minimum contains 105 atoms on the surface and 42 atoms in the core. A brief study on the fluxionality in Au 147 is performed, and it is concluded that Au 147 has a dynamic surface, thus opening a new window for studying its reaction dynamics.

Molecular descriptor subset selection in theoretical peptide quantitative structure-retention relationship model development using nature-inspired optimization algorithms.

Science.gov (United States)

Žuvela, Petar; Liu, J Jay; Macur, Katarzyna; Bączek, Tomasz

2015-10-06

In this work, performance of five nature-inspired optimization algorithms, genetic algorithm (GA), particle swarm optimization (PSO), artificial bee colony (ABC), firefly algorithm (FA), and flower pollination algorithm (FPA), was compared in molecular descriptor selection for development of quantitative structure-retention relationship (QSRR) models for 83 peptides that originate from eight model proteins. The matrix with 423 descriptors was used as input, and QSRR models based on selected descriptors were built using partial least squares (PLS), whereas root mean square error of prediction (RMSEP) was used as a fitness function for their selection. Three performance criteria, prediction accuracy, computational cost, and the number of selected descriptors, were used to evaluate the developed QSRR models. The results show that all five variable selection methods outperform interval PLS (iPLS), sparse PLS (sPLS), and the full PLS model, whereas GA is superior because of its lowest computational cost and higher accuracy (RMSEP of 5.534%) with a smaller number of variables (nine descriptors). The GA-QSRR model was validated initially through Y-randomization. In addition, it was successfully validated with an external testing set out of 102 peptides originating from Bacillus subtilis proteomes (RMSEP of 22.030%). Its applicability domain was defined, from which it was evident that the developed GA-QSRR exhibited strong robustness. All the sources of the model's error were identified, thus allowing for further application of the developed methodology in proteomics.

Uptake and intracellular activity of AM-1155 in phagocytic cells.

Science.gov (United States)

Yamamoto, T; Kusajima, H; Hosaka, M; Fukuda, H; Oomori, Y; Shinoda, H

1996-01-01

The uptake and intracellular activity of AM-1155 in murine J774.1 macrophages and human polymorphonuclear leukocytes were investigated. AM-1155 penetrated phagocytic cells rapidly and reversibly, although the penetration process was not affected by metabolic inhibitors such as sodium fluoride, cyanide m-chlorophenylhydrazone, or ouabain or by nucleoside transport system inhibitors such as adenosine. The intracellular concentration-to-extracellular concentration ratio of AM-1155 in both cell types of phagocytes ranged from 5 to 7. These ratios were almost equal to those for sparfloxacin. The intracellular activity of AM-1155 in J774.1 macrophages, examined with Staphylococcus aureus 209P as a test bacterium, was dependent on the extracellular concentration. AM-1155 at a concentration of 1 microgram/ml reduced the number of viable cells of S. aureus ingested by more than 90%. The intracellular activity of AM-1155 was more potent than those of sparfloxacin, ofloxacin, ciprofloxacin, flomoxef, and erythromycin. These results suggest that the potent intracellular activity of AM-1155 might mainly be due to the high intracellular concentration and its potent in vitro activity. PMID:9124835

Experimental and semi-empirical and DFT calculational studies on (e)-2-(1-(2-(4-methylphenylsulfonamido) ethyliminio) ethyl) phenolate

International Nuclear Information System (INIS)

Alpaslan, G.; Agar, E.; Ersahin, F.; Isik, S.; Erdoenmez, A.

2010-01-01

The molecular and crystal structure of the title compound, C 1 7H 2 0N 2 O 3 S, has been determined by X-ray single crystal diffraction technique. The compound crystallizes in the monoclinic, space group P2 1 /n with unit cell dimensions a=11.4472(6), b=11.1176(4), c=13.4873(7)A 0 , M r =332.41, V=1639.36(13)A 03 , Z=4, R 1 =0.034 and wR 2 =0.097. The molecule adopts a zwitterionic form, stabilized by an intramolecular N + -H 2 O - type ionic weak hydrogen bond. The molecule pack via intermolecular N-H 2 O hydrogen bonds which, together with an intramolecular N + -H 2 O - bond, form an S(6)R 2 4 (4)S(6) motif. Calculational studies were performed by using AM1, PM3 semi-empirical and DFT methods. Geometry optimizations of compound have been carried out by using three semi-empirical methods and DFT method and bond lengths, bond and torsion angles of title compound have been determined. Atomic charge distribution have been obtained from AM1, PM3 and DFT. In order to determine conformational flexibility on the molecule, molecular energy profile of the title compound was obtained with respect to the selected torsion angle T(N1-C9-C10-N2), which is varied from -180 degrees to +180 degrees in every 10 via PM3 semi-empirical method.

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

KAUST Repository

Li, Huibin; Huang, Di; Chen, Liming; Wang, Yunhong; Morvan, Jean-Marie

2012-01-01

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

Study of the properties of the Am-O system in view of the transmutation of Am 241 in fast reactors

International Nuclear Information System (INIS)

Casalta, S.

1996-04-01

To reduce the long term toxicity of Am 241 it was considered to transmute this isotope in fast reactor. The first part of this thesis is an introduction at this problem. In the second part we give the experimental techniques used for the realisation of an AmO 2 -MgO target (powder metallurgy under inert, oxidizing or reducing atmosphere). The properties of the Am-O system has been analyzed by X diffraction, thermodynamic and ceramography, in the Am 2 O 3 -AmO 2 field. In the third part we study the external exposure risk created by the manufacturing of this target and in the last part the behavior of this target in a fast reactor. 66 refs., 28 figs., 25 tabs., 1 append

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.

Demonstration of SST value as EBVs descriptor in the Mediterranean Sea

Science.gov (United States)

Valentini, E.; Filipponi, F.; Nguyen Xuan, A.; Taramelli, A.

2017-12-01

Sea Surface Temperature is an Essential Climate and Ocean Variable (ECV - EOV) able to capture critical scales in the seascape warming patterns and to highlight the exceeding of thresholds. This presentation addresses the changes of the SST in the last three decades over the Mediterranean Sea, a "Large Marine Ecosystem (LME)", in order to speculate the value of such powerful variable, as proxy for the assessment of ecosystem state in terms of ecosystem structures, functions and composition key descriptor. Time series of daily SST for the period 1982-2016, estimated from multi-sensor satellite data and provided by Copernicus Marine Environment Monitoring Service (CMEMS-EU) are used to perform different statistical analysis on common fish species. Results highlight the critical conditions, the general trends as well as the spatial and temporal patterns, in terms of thermal growth, vitality and stress influence on selected fish species. Results confirm a constant increasing trend in SST with an average rise of 1.4° C in the past thirty years. The variance associated to the average trend is not constant across the entire Mediterranean Sea opening the way to multiple scenarios for fish growth and vitality in the diverse sub-basins. A major effort is oriented in addressing the cross-scale ecological interactions to assess the feasibility of using SST as descriptor for Essential Biodiversity Variables, able to prioritize areas and to feed operational tools for planning and management in the Mediterranean LME.

Separation and activity determination of 239+240Pu, 241Am and Curium (242and244Cm) in evaporator concentrate by Alpha Spectrometry

International Nuclear Information System (INIS)

Reis Junior, Aluisio S.; Temba, Eliane S.C.; Kastner, Geraldo F.; Monteiro, Roberto P.G.

2013-01-01

Alpha spectrometry analysis was used for activity determinations of Pu, Am and Cm isotopes in evaporator concentrate samples from nuclear power plants. Using a sequential procedure the first step was Pu isolation by an anion exchange column followed by an Am and Cm separation of U and Fe by a co-precipitation with oxalic acid. The precipitate was used for americium and curium separation of strontium by using a TRU resin extraction chromatography column. Due to their chemical similarities and energy difference it was seen that the simultaneous determination of 241 Am, 242 Cm and 24 3 ,244 Cm isotopes is possible using the 243 Am as tracer, once they have peaks in different region of interest (ROI) in the alpha spectrum. In this work it was used tracers, 238 Pu, 243 Am, 244 Cm and 232 U, for determination and quantification of theirs isotopes, respectively. The standard deviations for replicate analysis were calculated and for 241 Am it was (1,040 ± 160 mBqKg -1 ), relative standard deviation 15.38%, and for 239+240 Pu it was (551 +- 44 mBqKg -1 ), relative standard deviation 7.98%. In addition, for the 242 Cm isotope the standard deviation for determinations was(75 ± 23 mBqKg -1 ), with the relative standard deviation 30.67% higher than for 241 Am and 239+240 Pu. The radiometric yields ranged from 90% to 105% and the lower limit of detection was estimated as being 2.05 mBqKg -1 . (author)

Effects of silicon on mechanical properties of AM60 magnesium alloy

Directory of Open Access Journals (Sweden)

Hu Yong

2012-08-01

Full Text Available Silicon was added to improve the tensile, wear and creep behaviors of AM60 magnesium alloy in this study. The investigation has been undertaken by means of universal testing machine, HBE-3000A Brinell hardness tester, M-2000 friction-wear machine, DMA-Q800 creep machine, optical microscopy (OM and scanning electron microscopy (SEM. The results indicate that the Chinese script type Mg2Si particles are formed by adding Si into the AM60 magnesium alloy. The ultimate tensile strength and hardness of the AM60 magnesium alloy increases with the Si addition, and the ultimate tensile strength and hardness of the AM60+1.0wt.%Si alloy are increased by 12% and 19.8%, respectively in comparison with that of the AM60 magnesium alloy. The wear property and the high temperature creep property of the AM60 magnesium alloy are also improved with Si addition. The wear mechanisms of the AM60 and AM60+1.0wt.%Si alloys are adhesive wear and abrasion wear, respectively. While, the elongation of the AM60 magnesium alloy decreases with the addition of Si. The optimum Si addition content is 1.0wt.%.

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.

Stroke subtype classification by geometrical descriptors of lesion shape.

Directory of Open Access Journals (Sweden)

Bastian Cheng

Full Text Available Inference of etiology from lesion pattern in acute magnetic resonance imaging is valuable for management and prognosis of acute stroke patients. This study aims to assess the value of three-dimensional geometrical lesion-shape descriptors for stroke-subtype classification, specifically regarding stroke of cardioembolic origin.Stroke Etiology was classified according to ASCOD in retrospectively selected patients with acute stroke. Lesions were segmented on diffusion-weighed datasets, and descriptors of lesion shape quantified: surface area, sphericity, bounding box volume, and ratio between bounding box and lesion volume. Morphological measures were compared between stroke subtypes classified by ASCOD and between patients with embolic stroke of cardiac and non-cardiac source.150 patients (mean age 77 years; 95% CI, 65-80 years; median NIHSS 6, range 0-22 were included. Group comparison of lesion shape measures demonstrated that lesions caused by small-vessel disease were smaller and more spherical compared to other stroke subtypes. No significant differences of morphological measures were detected between patients with cardioembolic and non-cardioembolic stroke.Stroke lesions caused by small vessel disease can be distinguished from other stroke lesions based on distinctive morphological properties. However, within the group of embolic strokes, etiology could not be inferred from the morphology measures studied in our analysis.

The CB1 receptor antagonist AM251 impairs reconsolidation of pavlovian fear memory in the rat basolateral amygdala.

Science.gov (United States)

Ratano, Patrizia; Everitt, Barry J; Milton, Amy L

2014-10-01

We have investigated the requirement for signaling at CB1 receptors in the reconsolidation of a previously consolidated auditory fear memory, by infusing the CB1 receptor antagonist AM251, or the FAAH inhibitor URB597, directly into the basolateral amygdala (BLA) in conjunction with memory reactivation. AM251 disrupted memory restabilization, but only when administered after reactivation. URB597 produced a small, transient enhancement of memory restabilization when administered after reactivation. The amnestic effect of AM251 was rescued by coadministration of the GABAA receptor antagonist bicuculline at reactivation, indicating that the disruption of reconsolidation was mediated by altered GABAergic transmission in the BLA. These data show that the endocannabinoid system in the BLA is an important modulator of fear memory reconsolidation and that its effects on memory are mediated by an interaction with the GABAergic system. Thus, targeting the endocannabinoid system may have therapeutic potential to reduce the impact of maladaptive memories in neuropsychiatric disorders such as posttraumatic stress disorder.

The AMS-02 experiment status

International Nuclear Information System (INIS)

Oliva, A.

2011-01-01

The Alpha Magnetic Spectrometer (AMS) is a high-energy physics experiment built to operate in space. The prototype of the AMS detector was AMS-01, fown in1998 on-board of the space shuttle Discovery (missionSTS-91). Starting from the experience acquired in the high successful AMS-01 mission the detector AMS-02 has been designed improving the AMS-01 energetic range, geometric acceptance and particle identifcation capabilities. In 2010 the AMS-02 detector has been validated for the space/scientifc operations by means of a wide test campaign(including beam tests, TVT test and EMI test). A major change in the design of AMS-02 has been decided after the thermo-vacuum test to extend as much aspossible the endurance of the experiment, profiting also of the extended endurance of the International Space Station (ISS) program toward 2020. The final AMS-02 configuration has been integrated during summer 2010, then tested on the H8 beam-line at CERN, and finally delivered to the launch site (Kennedy Space Center, Florida) at the end of August. AMS-02 is planned to be installed on the International Space Station in 2011 by the space shuttle Endeavour (mission STS-134).

Co-occurrence of Local Anisotropic Gradient Orientations (CoLlAGe): A new radiomics descriptor.

Science.gov (United States)

Prasanna, Prateek; Tiwari, Pallavi; Madabhushi, Anant

2016-11-22

In this paper, we introduce a new radiomic descriptor, Co-occurrence of Local Anisotropic Gradient Orientations (CoLlAGe) for capturing subtle differences between benign and pathologic phenotypes which may be visually indistinguishable on routine anatomic imaging. CoLlAGe seeks to capture and exploit local anisotropic differences in voxel-level gradient orientations to distinguish similar appearing phenotypes. CoLlAGe involves assigning every image voxel an entropy value associated with the co-occurrence matrix of gradient orientations computed around every voxel. The hypothesis behind CoLlAGe is that benign and pathologic phenotypes even though they may appear similar on anatomic imaging, will differ in their local entropy patterns, in turn reflecting subtle local differences in tissue microarchitecture. We demonstrate CoLlAGe's utility in three clinically challenging classification problems: distinguishing (1) radiation necrosis, a benign yet confounding effect of radiation treatment, from recurrent tumors on T1-w MRI in 42 brain tumor patients, (2) different molecular sub-types of breast cancer on DCE-MRI in 65 studies and (3) non-small cell lung cancer (adenocarcinomas) from benign fungal infection (granulomas) on 120 non-contrast CT studies. For each of these classification problems, CoLlAGE in conjunction with a random forest classifier outperformed state of the art radiomic descriptors (Haralick, Gabor, Histogram of Gradient Orientations).

Lanthanide-Dependent Regulation of Methanol Oxidation Systems in Methylobacterium extorquens AM1 and Their Contribution to Methanol Growth.

Science.gov (United States)

Vu, Huong N; Subuyuj, Gabriel A; Vijayakumar, Srividhya; Good, Nathan M; Martinez-Gomez, N Cecilia; Skovran, Elizabeth

2016-04-01

Methylobacterium extorquens AM1 has two distinct types of methanol dehydrogenase (MeDH) enzymes that catalyze the oxidation of methanol to formaldehyde. MxaFI-MeDH requires pyrroloquinoline quinone (PQQ) and Ca in its active site, while XoxF-MeDH requires PQQ and lanthanides, such as Ce and La. Using MeDH mutant strains to conduct growth analysis and MeDH activity assays, we demonstrate that M. extorquens AM1 has at least one additional lanthanide-dependent methanol oxidation system contributing to methanol growth. Additionally, the abilities of different lanthanides to support growth were tested and strongly suggest that both XoxF and the unknown methanol oxidation system are able to use La, Ce, Pr, Nd, and, to some extent, Sm. Further, growth analysis using increasing La concentrations showed that maximum growth rate and yield were achieved at and above 1 μM La, while concentrations as low as 2.5 nM allowed growth at a reduced rate. Contrary to published data, we show that addition of exogenous lanthanides results in differential expression from the xox1 and mxa promoters, upregulating genes in the xox1 operon and repressing genes in the mxa operon. Using transcriptional reporter fusions, intermediate expression from both the mxa and xox1 promoters was detected when 50 to 100 nM La was added to the growth medium, suggesting that a condition may exist under which M. extorquens AM1 is able to utilize both enzymes simultaneously. Together, these results suggest that M. extorquens AM1 actively senses and responds to lanthanide availability, preferentially utilizing the lanthanide-dependent MeDHs when possible. The biological role of lanthanides is a nascent field of study with tremendous potential to impact many areas in biology. Our studies demonstrate that there is at least one additional lanthanide-dependent methanol oxidation system, distinct from the MxaFI and XoxF MeDHs, that may aid in classifying additional environmental organisms as methylotrophs. Further

Search for descriptors that characterize an emerging discipline in WoS and SCOPUS: the case of mathematics education

Directory of Open Access Journals (Sweden)

Natividad Adamuz-Povedano

2013-03-01

Full Text Available Some social sciences become very complex due to de links and specific connexions with some others disciplines. This fact explains the necessity of identifying which are the main descriptors or keywords that characterize unequivocally their scientific production. One example of this is the case of mathematics education. This case is also special due to the existing ambiguity in the identification of validated keywords for it. Thus, it becomes necessary to establish a list of descriptors that characterize a research article as a Mathematics Education one. We present a methodology to obtain a core descriptors list for accessing to the Mathematic Education articles published in journals indexed by both the Web of Sciences (WoS and SCOPUS databases during a period of time of 30 years, since 1980 up to 2009.

A “loop” shape descriptor and its application to automated segmentation of airways from CT scans

Energy Technology Data Exchange (ETDEWEB)

Pu, Jiantao [Department of Radiology, First Affiliated Hospital of Medical College, Xi’an Jiaotong University, Shaanxi 710061, People’s Republic of China, and Departments of Radiology and Bioengineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15213 (United States); Jin, Chenwang, E-mail: jcw76@163.com; Yu, Nan; Qian, Yongqiang; Guo, Youmin [Department of Radiology, First Affiliated Hospital of Medical College, Xi’an Jiaotong University, Shaanxi 710061 (China); Wang, Xiaohua [Third Affiliated Hospital, Peking University, Beijing, People’s Republic of China, 100029 (China); Meng, Xin [Department of Radiology, University of Pittsburgh, Pittsburgh, Pennsylvania 15213 (United States)

2015-06-15

Purpose: A novel shape descriptor is presented to aid an automated identification of the airways depicted on computed tomography (CT) images. Methods: Instead of simplifying the tubular characteristic of the airways as an ideal mathematical cylindrical or circular shape, the proposed “loop” shape descriptor exploits the fact that the cross sections of any tubular structure (regardless of its regularity) always appear as a loop. In implementation, the authors first reconstruct the anatomical structures in volumetric CT as a three-dimensional surface model using the classical marching cubes algorithm. Then, the loop descriptor is applied to locate the airways with a concave loop cross section. To deal with the variation of the airway walls in density as depicted on CT images, a multiple threshold strategy is proposed. A publicly available chest CT database consisting of 20 CT scans, which was designed specifically for evaluating an airway segmentation algorithm, was used for quantitative performance assessment. Measures, including length, branch count, and generations, were computed under the aid of a skeletonization operation. Results: For the test dataset, the airway length ranged from 64.6 to 429.8 cm, the generation ranged from 7 to 11, and the branch number ranged from 48 to 312. These results were comparable to the performance of the state-of-the-art algorithms validated on the same dataset. Conclusions: The authors’ quantitative experiment demonstrated the feasibility and reliability of the developed shape descriptor in identifying lung airways.

Application of morphological associative memories and Fourier descriptors for classification of noisy subsurface signatures

Science.gov (United States)

Ortiz, Jorge L.; Parsiani, Hamed; Tolstoy, Leonid

2004-02-01

This paper presents a method for recognition of Noisy Subsurface Images using Morphological Associative Memories (MAM). MAM are type of associative memories that use a new kind of neural networks based in the algebra system known as semi-ring. The operations performed in this algebraic system are highly nonlinear providing additional strength when compared to other transformations. Morphological associative memories are a new kind of neural networks that provide a robust performance with noisy inputs. Two representations of morphological associative memories are used called M and W matrices. M associative memory provides a robust association with input patterns corrupted by dilative random noise, while the W associative matrix performs a robust recognition in patterns corrupted with erosive random noise. The robust performance of MAM is used in combination of the Fourier descriptors for the recognition of underground objects in Ground Penetrating Radar (GPR) images. Multiple 2-D GPR images of a site are made available by NASA-SSC center. The buried objects in these images appear in the form of hyperbolas which are the results of radar backscatter from the artifacts or objects. The Fourier descriptors of the prototype hyperbola-like and shapes from non-hyperbola shapes in the sub-surface images are used to make these shapes scale-, shift-, and rotation-invariant. Typical hyperbola-like and non-hyperbola shapes are used to calculate the morphological associative memories. The trained MAMs are used to process other noisy images to detect the presence of these underground objects. The outputs from the MAM using the noisy patterns may be equal to the training prototypes, providing a positive identification of the artifacts. The results are images with recognized hyperbolas which indicate the presence of buried artifacts. A model using MATLAB has been developed and results are presented.

Calculation of NMR chemical shifts. 7. Gauge-invariant INDO method

Science.gov (United States)

Fukui, H.; Miura, K.; Hirai, A.

A gauge-invariant INDO method based on the coupled Hartree-Fuck perturbation theory is presented and applied to the calculation of 1H and 13C chemical shifts of hydrocarbons including ring compounds. Invariance of the diamagnetic and paramagnetic shieldings with respect to displacement of the coordinate origin is discussed. Comparison between calculated and experimental results exhibits fairly good agreement, provided that the INDO parameters of Ellis et al. (J. Am. Chem. Soc.94, 4069 (1972)) are used with the inclusion of all multicenter one-electron integrals.

QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors.

Science.gov (United States)

Dolezal, R; Van Damme, S; Bultinck, P; Waisser, K

2009-02-01

Quantitative relationships between the molecular structure and the biological activity of 49 isosteric salicylamide derivatives as potential antituberculotics with a new mechanism of action against three Mycobacterial strains were investigated. The molecular structures were represented by quantum chemical B3LYP/6-31G( *) based molecular descriptors. A resulting set of 220 molecular descriptors, including especially electronic properties, was statistically analyzed using multiple linear regression, resulting in acceptable and robust QSAR models. The best QSAR model was found for Mycobacterium tuberculosis (r(2)=0.92; q(2)=0.89), and somewhat less good QSAR models were found for Mycobacterium avium (r(2)=0.84; q(2)=0.78) and Mycobacterium kansasii (r(2)=0.80; q(2)=0.56). All QSAR models were cross-validated using the leave-10-out procedure.

AmE 2012. Automotive meets electronics

Energy Technology Data Exchange (ETDEWEB)

NONE

2012-11-01

This conference CD contains 19 contributions, which were presented at the AmE 2012. The main topics were: (1) Electrification; (2) High voltage (board networks) and electromagnetic compatibility; (3) Car-to-X and driver assistance; (4) Diagnosis; (5) Electrical systems. Six contributions were recorded separately for the ENERGY database. [German] Diese Tagungs-CD enthaelt 19 Beitraege, die auf der AmE 2012 vorgestellt wurden. Die Themenschwerpunkte waren: 1. Electrification; 2. Hochvolt(-bordnetze) und Elektromagnetische Vertraeglichkeit; 3. Car-to-X und Fahrerassistenz; 4. Diagnose; 5. Bordnetze. Sechs Beitraege wurden separat fuer die ENERGY-Datenbank aufgenommen.

Think Big: Leadership Projects for AMS and Montessori Educators

Science.gov (United States)

Chattin-McNichols, John

2014-01-01

The American Montessori Society's (AMS) 2014 Living Legacy recipient, John Chattin-McNichols, delivered the keynote address at the Annual Conference in Dallas, TX, on March 27, 2014, In his speech, he described three overall highlights of AMS: (1) AMS is now a world-leading organization; (2) It must become a learning organization; and (3)…

Effect of pH on stability constants of Am(III)- and Cm(III)- humate complexes

International Nuclear Information System (INIS)

Samadfam, Mohammad; Jintoku, Takashi; Sato, Seichi; Ohashi, Hiroshi; Mitsugashira, Toshiaki; Hara, Mitsuo; Suzuki, Yoshimitsu

1999-01-01

The apparent stability constants of Am(III)- and Cm(III)-humate complexes were determined by dialysis method at ionic strength 0.1 in the pH range from 3.3 to 5.7 under N 2 bubbling. The Am(III) and Cm(III) loadings were about 10 -7 and 10 -10 mol/dm 3 . The concentrations of Am-241 and Cm-242 tracers were measured by α-spectrometry. It was found that the apparent stability constants were almost identical for both the Am(III)-humate and Cm(III)-humate complexes. The apparent stability constants showed a small pH-dependence, increasing from 10 4.6 at pH 3.3 to 10 5.1 at pH 5.7. The ionization of acidic functional groups of humic acid is possibly the primary factor. Above pH 6, the dialysis membrane was no langer permeable to Am(III) and Cm(III) ions and the apparent stability constant could not be experimentally obtained. The apparent stability constants between pH 6 and pH 8.5 were evaluated by considering that both binary metal-humate and ternary metal-hydroxo-humate complexes exist at pHs above 6. It was assumed that mono-hydroxo-humate complex Am(OH)HA and Cm(OH)HA are the major ternary complexes that exist below pH 9. The overall stability constants for Am(III)- and Cm(III)-humate complexes increased from 10 5.7 at pH 6 to 10 7.2 at pH 8. This implies that the formation of metal-hydroxo-humate species is preferred over the formation of hydroxide species. The apparent overall stability constants can be easily incorporated into geochemical modeling of trivalent actinide migration. The results of the present study show that the apparent stability constants determined experimentally at pH≤6 do not represent the complexation properties at higher pHs and the formation of ternary complexes should be considered in speciation calculations of radionuclides at terrestrial environment. (J.P.N.)

Behavior and distribution of 239+240Pu and 241Am in the east coast of Peninsular Malaysia marine environment

International Nuclear Information System (INIS)

Zal U'yun Wan Mahmood; Hidayah Shahar; Zaharudin Ahmad; Yii Mei Wo; Ahmad Sanadi Abu Bakar

2010-01-01

The present distributions of 239+240 Pu, 241 Am and activity ratio of 241 Am/ 239+240 Pu in surface seawater of the Peninsular Malaysia east coast were studied. The surface seawater samples were collected at 30 identified stations during the expedition conducted in 2008. 239+240 Pu activity concentrations in surface seawater of the studied area were in the range of 2.33 ± 0.20-7.95 ± 0.68 mBq/m 3 , meanwhile 241 Am activity concentrations ranged from MDA to 1.90 ± 0.23 mBq/m 3 . The calculated activity ratios of 241 Am/ 239+240 Pu were varied and disperse distributed with the ranged of 0.12-0.53. The relationships between anthropogenic radionuclide and oceanographic parameters such as turbidity and salinity were examined. The linearly relationships between 239+240 Pu and oceanographic parameters are important for better understanding of its transport processes and behavior in the east coast of Peninsular Malaysia marine environment. Thus, the differ of distribution of 239+240 Pu, 241 Am and 241 Am/ 239+240 Pu in the studied area mainly due to high affinity of 239+240 Pu to associate with sinking particles, mobility nature of 241 Am, degree of particle reactive of both anthropogenic radionuclides, scavenging and removal process; and others. (author)

XoxF Is Required for Expression of Methanol Dehydrogenase in Methylobacterium extorquens AM1 ▿

Science.gov (United States)

Skovran, Elizabeth; Palmer, Alexander D.; Rountree, Austin M.; Good, Nathan M.; Lidstrom, Mary E.

2011-01-01

In Gram-negative methylotrophic bacteria, the first step in methylotrophic growth is the oxidation of methanol to formaldehyde in the periplasm by methanol dehydrogenase. In most organisms studied to date, this enzyme consists of the MxaF and MxaI proteins, which make up the large and small subunits of this heterotetrameric enzyme. The Methylobacterium extorquens AM1 genome contains two homologs of MxaF, XoxF1 and XoxF2, which are ∼50% identical to MxaF and ∼90% identical to each other. It was previously reported that xoxF is not required for methanol growth in M. extorquens AM1, but here we show that when both xoxF homologs are absent, strains are unable to grow in methanol medium and lack methanol dehydrogenase activity. We demonstrate that these defects result from the loss of gene expression from the mxa promoter and suggest that XoxF is part of a complex regulatory cascade involving the 2-component systems MxcQE and MxbDM, which are required for the expression of the methanol dehydrogenase genes. PMID:21873495

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…

Neutron and gamma-ray spectra of {sup 239}PuBe and {sup 241}AmBe

Energy Technology Data Exchange (ETDEWEB)

Vega-Carrillo, H.R. E-mail: rvega@cantera.reduaz.mx; Manzanares-Acuna, Eduardo; Becerra-Ferreiro, A.M.; Carrillo-Nunez, Aureliano

2002-08-01

Neutron and gamma-ray spectra of {sup 239}PuBe and {sup 241}AmBe were measured and their dosimetric features were calculated. Neutron spectra were measured using a multisphere neutron spectrometer with a {sup 6}LiI(Eu) scintillator. The {sup 239}PuBe neutron spectrum was measured in an open environment, while the {sup 241}AmBe neutron spectrum was measured in a closed environment. Gamma-ray spectra were measured using a NaI(Tl) scintillator using the same experimental conditions for both sources. The effect of measuring conditions for the {sup 241}AmBe neutron spectrum indicates the presence of epithermal and thermal neutrons. The low-resolution neutron spectra obtained with the multisphere spectrometer allows one to calculate the dosimetric features of neutron sources. At 100 cm both sources produce approximately the same count rate as that of the 4.4 MeV gamma-ray per unit of alpha emitter activity.

Protein-protein docking using region-based 3D Zernike descriptors