Search results for: molecular identification

Authors: M. R. Naghavi, M. Maleki, S. F. Tabatabaei

Abstract:

In order to study floristic and molecular classification of common wild wheat (Triticum boeoticum Boiss.), an analysis was conducted on populations of the Triticum boeoticum collected from different regions of Iran. Considering all floristic compositions of habitats, six floristic groups (syntaxa) within the populations were identified. A high level of variation of T. boeoticum also detected using SSR markers. Our results showed that molecular method confirmed the grouping of floristic method. In other word, the results from our study indicate that floristic classification are still useful, efficient, and economic tools for characterizing the amount and distribution of genetic variation in natural populations of T. boeoticum. Nevertheless, molecular markers appear as useful and complementary techniques for identification and for evaluation of genetic diversity in studied populations.

Keywords: T. boeoticum, diversity, floristic, SSRs.

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Authors: Ionel Stanculeanu, Theodor Borangiu

Abstract:

This paper presents a new approach in the identification of the quadrotor dynamic model using a black-box system for identification. Also the paper considers the problems which appear during the identification in the closed-loop and offers a technical solution for overcoming the correlation between the input noise present in the output

Keywords: System identification, UAV, prediction error method, quadrotor.

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Authors: Amr A. El Hanafy, Yasir Anwar, Saleh A. Mohamed, Saleh Mohamed Saleh Al-Garni, Jamal S. M. Sabir, Osama A. H. Abu Zinadah, Mohamed Morsi Ahmed

Abstract:

In the vicinity of red sea about 15 fungi species were isolated from oil contaminated sites. On the basis of aptitude to degrade the crude oil and DCPIP assay, two fungal isolates were selected amongst 15 oil degrading strains. Analysis of ITS-1, ITS-2 and amplicon pyrosequencing studies of fungal diversity revealed that these strains belong to Penicillium and Aspergillus species. Two strains that proved to be the most efficient in degrading crude oil was Aspergillus niger (54%) and Penicillium commune (48%) Subsequent to two weeks of cultivation in BHS medium the degradation rate were recorded by using spectrophotometer and GC-MS. Hence, it is cleared that these fungal strains has capability of degradation and can be utilize for cleaning the Saudi Arabian environment.

Keywords: Fungal strains, hydrocarbon contaminants, molecular identification, biodegradation, GC-MS.

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Authors: Petr Vcelak, Jana Kleckova

Abstract:

Our Medicine-oriented research is based on a medical data set of real patients. It is a security problem to share patient private data with peoples other than clinician or hospital staff. We have to remove person identification information from medical data. The medical data without private data are available after a de-identification process for any research purposes. In this paper, we introduce an universal automatic rule-based de-identification application to do all this stuff on an heterogeneous medical data. A patient private identification is replaced by an unique identification number, even in burnedin annotation in pixel data. The identical identification is used for all patient medical data, so it keeps relationships in a data. Hospital can take an advantage of a research feedback based on results.

Keywords: DASTA, De-identification, DICOM, Health Level Seven, Medical data, OCR, Personal data

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Authors: Hamed Masoumi, Seyed Mohsen Safavi, Zahra Khani

Abstract:

In this paper, an automated system is presented for identification and separation of plastic resins based on near infrared (NIR) reflectance spectroscopy. For identification and separation among resins, a "Two-Filter" identification method is proposed that is capable to distinguish among polyethylene terephthalate (PET), high density polyethylene (HDPE), polyvinyl chloride (PVC), polypropylene (PP) and polystyrene (PS). Through surveying effects of parameters such as surface contamination, sample thickness, label and cap existence, it was obvious that the "Two-Filter" method has a high efficiency in identification of resins. It is shown that accurate identification and separation of five major resins can be obtained through calculating the relative reflectance at two wavelengths in the NIR region.

Keywords: Identification, Near Infrared, Plastic, Separation, Spectroscopy

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Authors: Nafise Fareghzadeh

Abstract:

Service identification is one of the main activities in the modeling of a service-oriented solution, and therefore errors made during identification can flow down through detailed design and implementation activities that may necessitate multiple iterations, especially in building composite applications. Different strategies exist for how to identify candidate services that each of them has its own benefits and trade offs. The approach presented in this paper proposes a selective identification of services approach, based on in depth business process analysis coupled with use cases and existing assets analysis and goal service modeling. This article clearly emphasizes the key activities need for the analysis and service identification to build a optimized service oriented architecture. In contrast to other approaches this article mentions some best practices and steps, wherever appropriate, to point out the vagueness involved in service identification.

Keywords: SOA, service identification, service taxonomy, service layer.

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Authors: Azah Kamilah Muda, Siti Mariyam Shamsuddin, Maslina Darus

Abstract:

Writer identification is one of the areas in pattern recognition that attract many researchers to work in, particularly in forensic and biometric application, where the writing style can be used as biometric features for authenticating an identity. The challenging task in writer identification is the extraction of unique features, in which the individualistic of such handwriting styles can be adopted into bio-inspired generalized global shape for writer identification. In this paper, the feasibility of generalized global shape concept of complimentary binding in Artificial Immune System (AIS) for writer identification is explored. An experiment based on the proposed framework has been conducted to proof the validity and feasibility of the proposed approach for off-line writer identification.

Keywords: Writer identification, generalized global shape, individualistic, pattern recognition.

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Authors: Ginalber L. O. Serra

Abstract:

This work proposes a recursive weighted ELS algorithm for system identification by applying numerically robust orthogonal Householder transformations. The properties of the proposed algorithm show it obtains acceptable results in a noisy environment: fast convergence and asymptotically unbiased estimates. Comparative analysis with others robust methods well known from literature are also presented.

Keywords: Stochastic Systems, Robust Identification, Parameter Estimation, Systems Identification.

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Authors: M. R. Ghasemi, R. Ghiasi, H. Varaee

Abstract:

Model updating method has received increasing attention in damage detection structures based on measured modal parameters. Therefore, a probability-based damage detection (PBDD) procedure based on a model updating procedure is presented in this paper, in which a one-stage model-based damage identification technique based on the dynamic features of a structure is investigated. The presented framework uses a finite element updating method with a Monte Carlo simulation that considers the uncertainty caused by measurement noise. Enhanced ideal gas molecular movement (EIGMM) is used as the main algorithm for model updating. Ideal gas molecular movement (IGMM) is a multiagent algorithm based on the ideal gas molecular movement. Ideal gas molecules disperse rapidly in different directions and cover all the space inside. This is embedded in the high speed of molecules, collisions between them and with the surrounding barriers. In IGMM algorithm to accomplish the optimal solutions, the initial population of gas molecules is randomly generated and the governing equations related to the velocity of gas molecules and collisions between those are utilized. In this paper, an enhanced version of IGMM, which removes unchanged variables after specified iterations, is developed. The proposed method is implemented on two numerical examples in the field of structural damage detection. The results show that the proposed method can perform well and competitive in PBDD of structures.

Keywords: Enhanced ideal gas molecular movement, ideal gas molecular movement, model updating method, probability-based damage detection, uncertainty quantification.

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Authors: W. Y. Leng, S. M. Shamsuddin

Abstract:

Fingerprint based identification system; one of a well known biometric system in the area of pattern recognition and has always been under study through its important role in forensic science that could help government criminal justice community. In this paper, we proposed an identification framework of individuals by means of fingerprint. Different from the most conventional fingerprint identification frameworks the extracted Geometrical element features (GEFs) will go through a Discretization process. The intention of Discretization in this study is to attain individual unique features that could reflect the individual varianceness in order to discriminate one person from another. Previously, Discretization has been shown a particularly efficient identification on English handwriting with accuracy of 99.9% and on discrimination of twins- handwriting with accuracy of 98%. Due to its high discriminative power, this method is adopted into this framework as an independent based method to seek for the accuracy of fingerprint identification. Finally the experimental result shows that the accuracy rate of identification of the proposed system using Discretization is 100% for FVC2000, 93% for FVC2002 and 89.7% for FVC2004 which is much better than the conventional or the existing fingerprint identification system (72% for FVC2000, 26% for FVC2002 and 32.8% for FVC2004). The result indicates that Discretization approach manages to boost up the classification effectively, and therefore prove to be suitable for other biometric features besides handwriting and fingerprint.

Keywords: Discretization, fingerprint identification, geometrical features, pattern recognition

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Authors: Nora Taghavi, Ali Sadr

Abstract:

System identification is the process of creating models of dynamic process from input- output signals. The aim of system identification can be identified as “ to find a model with adjustable parameters and then to adjust them so that the predicted output matches the measured output". This paper presents a method of modeling and simulating with system identification to achieve the maximum fitness for transformation function. First by using optimized KLM equivalent circuit for PVDF piezoelectric transducer and assuming different inputs including: sinuside, step and sum of sinusides, get the outputs, then by using system identification toolbox in MATLAB, we estimate the transformation function from inputs and outputs resulted in last program. Then compare the fitness of transformation function resulted from using ARX,OE(Output- Error) and BJ(Box-Jenkins) models in system identification toolbox and primary transformation function form KLM equivalent circuit.

Keywords: PVDF modeling, ARX, BJ(Box-Jenkins), OE(Output-Error), System Identification.

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Authors: S. Al-Asheh, K. Al-Emadi

Abstract:

In recent years, there have been attempts to store natural gas in adsorptive form. This is called adsorptive natural gas, or ANG. The problem with this technology is the low sorption capacity. The purpose is to achieve compressed natural gas (CNG) capacity of 230 V/V. Further research is required to achieve such target. Several research studies have been performed with this target; through either the modification or development of new sorbents or the optimization of the operation sorption process itself. In this work, storage of methane on molecular sieves 5A and 13X was studied on dry basis, and on wet basis to certain extent. The temperature and the pressure dynamics were investigated. The results indicated that regardless of the charge pressure, the time for the peak temperature during the methane charge process is always the same. This can be used as a characteristic of the adsorbent. The total achieved deliveries using molecular sieves were much lower than that of activated carbons; 53.0 V/V for the case of 13X molecular sieves and 43 V/V for the case of 5A molecular sieves, both at 2oC and 4 MPa (580 psi). Investigation of charge pressure dynamic using wet molecular sieves at 2oC and a mass ratio of 0.5, revealed slowness of the process and unexpected behavior.

Keywords: Methane, Molecular sieves, Adsorption, Delivery, Storage.

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

Abstract:

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular / nanoscale models is demonstrated.

Keywords: Cement composite, Mechanical Properties, Molecular Dynamics, Plasticizer additives.

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Authors: Wisam H. Benamer, Ehab A. Elfallah, Mohamed A. Elshaari, Farag A. Elshaari

Abstract:

A challenge for laboratories is to provide bacterial identification and antibiotic sensitivity results within a short time. Hence, advancement in the required technology is desirable to improve timing, accuracy and quality. Even with the current advances in methods used for both phenotypic and genotypic identification of bacteria the need is there to develop method(s) that enhance the outcome of bacteriology laboratories in accuracy and time. The hypothesis introduced here is based on the assumption that the chromosome of any bacteria contains unique sequences that can be used for its identification and typing. The outcome of a pilot study designed to test this hypothesis is reported in this manuscript. Methods: The complete chromosome sequences of several bacterial species were downloaded to use as search targets for unique sequences. Visual basic and SQL server (2014) were used to generate a complete set of 18-base long primers, a process started with reverse translation of randomly chosen 6 amino acids to limit the number of the generated primers. In addition, the software used to scan the downloaded chromosomes using the generated primers for similarities was designed, and the resulting hits were classified according to the number of similar chromosomal sequences, i.e., unique or otherwise. Results: All primers that had identical/similar sequences in the selected genome sequence(s) were classified according to the number of hits in the chromosomes search. Those that were identical to a single site on a single bacterial chromosome were referred to as unique. On the other hand, most generated primers sequences were identical to multiple sites on a single or multiple chromosomes. Following scanning, the generated primers were classified based on ability to differentiate between medically important bacterial and the initial results looks promising. Conclusion: A simple strategy that started by generating primers was introduced; the primers were used to screen bacterial genomes for match. Primer(s) that were uniquely identical to specific DNA sequence on a specific bacterial chromosome were selected. The identified unique sequence can be used in different molecular diagnostic techniques, possibly to identify bacteria. In addition, a single primer that can identify multiple sites in a single chromosome can be exploited for region or genome identification. Although genomes sequences draft of isolates of organism DNA enable high throughput primer design using alignment strategy, and this enhances diagnostic performance in comparison to traditional molecular assays. In this method the generated primers can be used to identify an organism before the draft sequence is completed. In addition, the generated primers can be used to build a bank for easy access of the primers that can be used to identify bacteria.

Keywords: Bacteria chromosome, bacterial identification, sequence, primer generation.

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Authors: Carlos Alberto Riveros, Edwin Fabián García, Javier Enrique Rivero

Abstract:

The measured data obtained from sensors in continuous monitoring of civil structures are mainly used for modal identification and damage detection. Therefore, when modal identification analysis is carried out the quality in the identification of the modes will highly influence the damage detection results. It is also widely recognized that the usefulness of the measured data used for modal identification and damage detection is significantly influenced by the number and locations of sensors. The objective of this study is the numerical implementation of two widely known optimum sensor placement methods in beam-like structures.

Keywords: Optimum sensor placement, structural damage detection, modal identification, beam-like structures.

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Authors: Gorazd Karer, Igor Skrjanc, Borut Zupancic

Abstract:

The complex hybrid and nonlinear nature of many processes that are met in practice causes problems with both structure modelling and parameter identification; therefore, obtaining a model that is suitable for MPC is often a difficult task. The basic idea of this paper is to present an identification method for a piecewise affine (PWA) model based on a fuzzy clustering algorithm. First we introduce the PWA model. Next, we tackle the identification method. We treat the fuzzy clustering algorithm, deal with the projections of the fuzzy clusters into the input space of the PWA model and explain the estimation of the parameters of the PWA model by means of a modified least-squares method. Furthermore, we verify the usability of the proposed identification approach on a hybrid nonlinear batch reactor example. The result suggest that the batch reactor can be efficiently identified and thus formulated as a PWA model, which can eventually be used for model predictive control purposes.

Keywords: Batch reactor, fuzzy clustering, hybrid systems, identification, nonlinear systems, PWA systems.

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Authors: Mathias Marquardt, Peter Dünow, Sandra Baßler

Abstract:

The paper describes the use of subspace based identification methods for auto tuning of a state space control system. The plant is an unstable but self balancing transport robot. Because of the unstable character of the process it has to be identified from closed loop input-output data. Based on the identified model a state space controller combined with an observer is calculated. The subspace identification algorithm and the controller design procedure is combined to a auto tuning method. The capability of the approach was verified in a simulation experiments under different process conditions.

Keywords: Auto tuning, balanced robot, closed loop identification, subspace identification.

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Authors: A. Brouri, F. Giri, A. Mkhida, F. Z. Chaoui, A. Elkarkri, M. L. Chhibat

Abstract:

Standard Hammerstein-Wiener models consist of a linear subsystem sandwiched by two memoryless nonlinearities. The problem of identifying Hammerstein-Wiener systems is addressed in the presence of linear subsystem of structure totally unknown and polynomial input and output nonlinearities. Presently, the system nonlinearities are allowed to be noninvertible. The system identification problem is dealt by developing a two-stage frequency identification method. First, the parameters of system nonlinearities are identified. In the second stage, a frequency approach is designed to estimate the linear subsystem frequency gain. All involved estimators are proved to be consistent.

Keywords: Nonlinear system identification, Hammerstein systems, Wiener systems, frequency identification.

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Authors: A. Çelik, M. Findik

Abstract:

The aim of the study is to determine the effects of perceived organizational support on organizational identification. In accordance with this purpose was applied on 131 family physicians in Konya. The data obtained by means of the survey method were analyzed. According to the results of correlation analysis, while positive relationship between perceived organizational support, organizational identification and supervisor support was revealed. Also, with the scope of the research, relationships between these variables and certain demographic variables were detected. According to difference analysis results of the research, significant differences between organizational identification and gender variable were determined. However, significant differences were not determined between demographic variables and perceived organizational support.

Keywords: Family Physicians, Organizational Identification, Perceived Organizational Support, Supervisor Support

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Authors: A. Pashayev, R. Sadiqov, C. Ardil, F. Ildiz , H. Karabork

Abstract:

The new technology of fuzzy neural networks for identification of parameters for mathematical models of geofields is proposed and checked. The effectiveness of that soft computing technology is demonstrated, especially in the early stage of modeling, when the information is uncertain and limited.

Keywords: Identification, interpolation methods, neuro-fuzzy networks, geofield.

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Authors: Rajneesh Rani, Renu Dhir, G. S. Lehal

Abstract:

Script identification is one of the challenging steps in the development of optical character recognition system for bilingual or multilingual documents. In this paper an attempt is made for identification of English numerals at word level from Punjabi documents by using Gabor features. The support vector machine (SVM) classifier with five fold cross validation is used to classify the word images. The results obtained are quite encouraging. Average accuracy with RBF kernel, Polynomial and Linear Kernel functions comes out to be greater than 99%.

Keywords: Script identification, gabor features, support vector machines.

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Authors: Adriana Alexandru, Eleonora Tudora, Ovidiu Bica

Abstract:

This paper is an overview of the structure of Radio Frequency Identification (RFID) systems and radio frequency bands used by RFID technology. It also presents a solution based on the application of RFID for brand authentication, traceability and tracking, by implementing a production management system and extending its use to traders.

Keywords: Radio Frequency Identification, Tag, Tag reader, Traceability.

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Authors: Mohamed Tarek Khadir, Damien Fay, Ahmed Boughrira

Abstract:

Short term electricity demand forecasts are required by power utilities for efficient operation of the power grid. In a competitive market environment, suppliers and large consumers also require short term forecasts in order to estimate their energy requirements in advance. Electricity demand is influenced (among other things) by the day of the week, the time of year and special periods and/or days such as Ramadhan, all of which must be identified prior to modelling. This identification, known as day-type identification, must be included in the modelling stage either by segmenting the data and modelling each day-type separately or by including the day-type as an input. Day-type identification is the main focus of this paper. A Kohonen map is employed to identify the separate day-types in Algerian data.

Keywords: Day type identification, electricity Load, Kohonenmaps, load forecasting.

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Authors: Homa Torabizadeh

Abstract:

This study proposes a basic molecular formula for all proteins. A total of 10,739 proteins belonging to 9 different protein groups classified on the basis of their functions were selected randomly. They included enzymes, storage proteins, hormones, signalling proteins, structural proteins, transport proteins, immunoglobulins or antibodies, motor proteins and receptor proteins. After obtaining the protein molecular formula using the ProtParam tool, the H/C, N/C, O/C, and S/C ratios were determined for each randomly selected sample. In this case, H, N, O, and S coefficients were specified per carbon atom. Surprisingly, the results demonstrated that H, N, O, and S coefficients for all 10,739 proteins are similar and highly correlated. This study demonstrates that despite differences in the structure and function, all known proteins have a similar basic molecular formula CnH1.58 ± 0.015nN0.28 ± 0.005nO0.30 ± 0.007nS0.01 ± 0.002n. The total correlation between all coefficients was found to be 0.9999.

Keywords: Protein molecular formula, Basic unit formula, Protparam tool.

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Authors: Vicente F. P. Aleixo, Augusto C. F. Saraiva, Jordan Del Nero

Abstract:

The production of devices in nanoscale with specific molecular rectifying function is one of the most significant goals in state-of-art technology. In this work we show by ab initio quantum mechanics calculations coupled with non-equilibrium Green function, the design of an organic two-terminal device. These molecular structures have molecular source and drain with several bridge length (from five up to 11 double bonds). Our results are consistent with significant features as a molecular rectifier and can be raised up as: (a) it can be used as bi-directional symmetrical rectifier; (b) two devices integrated in one (FET with one operational region, and Thyristor thiristor); (c) Inherent stability due small intrinsic capacitance under forward/reverse bias. We utilize a scheme for the transport mechanism based on previous properties of ¤Ç bonds type that can be successfully utilized to construct organic nanodevices.

Keywords: ab initio, Carotenoid, Charge Transfer, Nanodevice

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Authors: Mauricio Pe˜na, Adriana Luna, Carol Rodr´ıguez

Abstract:

In the following article we begin from a multi-parameter unstable nonlinear model of a Quadrotor. We design a control to stabilize and assure the attitude of the device, starting off a linearized system at the equilibrium point of the null angles of Euler (hover), which provides us a control with limited capacities at small angles of rotation of the vehicle in three dimensions. In order to clear this obstacle, we propose the identification of models in different angles by means of simulations and the design of a controller specifically implemented for the identification task, that in future works will allow the development of controllers according to fast and agile angles of Euler for Quadrotor.

Keywords: Quadrotor, model, control, identification.

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Authors: Zhongjie Wang, Xiaofei Xu, Dechen Zhan

Abstract:

With deep development of software reuse, componentrelated technologies have been widely applied in the development of large-scale complex applications. Component identification (CI) is one of the primary research problems in software reuse, by analyzing domain business models to get a set of business components with high reuse value and good reuse performance to support effective reuse. Based on the concept and classification of CI, its technical stack is briefly discussed from four views, i.e., form of input business models, identification goals, identification strategies, and identification process. Then various CI methods presented in literatures are classified into four types, i.e., domain analysis based methods, cohesion-coupling based clustering methods, CRUD matrix based methods, and other methods, with the comparisons between these methods for their advantages and disadvantages. Additionally, some insufficiencies of study on CI are discussed, and the causes are explained subsequently. Finally, it is concluded with some significantly promising tendency about research on this problem.

Keywords: Business component, component granularity, component identification, reuse performance.

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Authors: A. V. Goncharova, T. A. Karpenyuk, Y. S. Tsurkan, R. U. Beisembaeva, A. M. Kalbaeva, T. D. Mukasheva, L. V. Ignatova

Abstract:

Microorganisms isolated from water and soil of Kazakhstan to identify potential high-effective producers of the arachidonic acid, exhibiting a wide range of physiological activity and having practical applications were screened. Based on the results of two independent tests (the test on the sensitivity of the growth processes of microorganisms to acetylsalicylic acid - an irreversible inhibitor of PGH-synthase involved in the metabolism of arachidonic acid and its derivatives, the test for inhibition of peroxidase activity of membrane-bounding fraction of PGH - synthase by acetylsalicylic acid) were selected microbial cultures which are potential highproducer of arachidonic acid. They are characterized by a stable strong growth in the laboratory conditions. Identification of microorganism cultures based on morphological, physiological, biochemical and molecular genetic characteristics was performed.

Keywords: Arachidonic acid, aspirin-sensitive culture, bacteria, producers, screening.

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Authors: J. Florescu, T. Vinay, L. Wang

Abstract:

A fault detection and identification (FDI) technique is presented to create a fault tolerant control system (FTC). The fault detection is achieved by monitoring the position of the light source using an array of light sensors. When a decision is made about the presence of a fault an identification process is initiated to locate the faulty component and reconfigure the controller signals. The signals provided by the sensors are predictable; therefore the existence of a fault is easily identified. Identification of the faulty sensor is based on the dynamics of the frame. The technique is not restricted to a particular type of controllers and the results show consistency.

Keywords: algorithm, detection and diagnostic, fault-tolerantcontrol, fault detection and identification.

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Authors: Salem El-tohami Ashoor

Abstract:

Here, we have shown the reaction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri 2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, for optimization we used density functional theory (DFT), under methods, explicitly including electrons correlations, for the final calculations as MB3LYP (Becke) (Lee–Yang–Parr) level of theory we used to obtain more exact results. This complex was calculated as electronic energy for molecular system, because the calculation accounting all electrons correlations interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp = C5H5) was found to be thermally stable. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium (III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO.

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