New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems

This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules. A first step has been achieved towards the linking of the SISTEMAT database with the LSD structure generator. The skeletal descriptions found by the SISTEMAT programs are now easily transferred to LSD as substructural constraints. Examples of the synergy between these expert systems are given for recently reported natural products.

Three-Dimensional Quantitative Structure-Activity Relationship Study of Antitumor 2-Formylpyridine Thiosemicarbazones Derivatives as Inhibitors of Ribonucleotide Reductase

In order to extend previous SAR and QSAR studies, 3D-QSAR analysis has been performed using CoMFA and CoMSIA approaches applied to a set of 39 alpha-(N)-heterocyclic carboxaldehydes thiosemicarbazones with their inhibitory activity values (IC(50)) evaluated against ribonucleotide reductase (RNR) of H.Ep.-2 cells (human epidermoid carcinoma), taken from selected literature. Both rigid and field alignment methods, taking the unsubstituted 2-formylpyridine thiosemicarbazone in its syn conformation as template, have been used to generate multiple predictive CoMFA and CoMSIA models derived from training sets and validated with the corresponding test sets. Acceptable predictive correlation coefficients (Q(cv)(2) from 0.360 to 0.609 for CoMFA and Q(cv)(2) from 0.394 to 0.580 for CoMSIA models) with high fitted correlation coefficients (r` from 0.881 to 0.981 for CoMFA and r(2) from 0.938 to 0.993 for CoMSIA models) and low standard errors (s from 0.135 to 0.383 for CoMFA and s from 0.098 to 0.240 for CoMSIA models) were obtained. More precise CoMFA and CoMSIA models have been derived considering the subset of thiosemicarbazones (TSC) substituted only at 5-position of the pyridine ring (n=22). Reasonable predictive correlation coefficients (Q(cv)(2) from 0.486 to 0.683 for CoMFA and Q(cv)(2) from 0.565 to 0.791 for CoMSIA models) with high fitted correlation coefficients (r(2) from 0.896 to 0.997 for CoMFA and r(2) from 0.991 to 0.998 for CoMSIA models) and very low standard errors (s from 0.040 to 0.179 for CoMFA and s from 0.029 to 0.068 for CoMSIA models) were obtained. The stability of each CoMFA and CoMSIA models was further assessed by performing bootstrapping analysis. For the two sets the generated CoMSIA models showed, in general, better statistics than the corresponding CoMFA models. The analysis of CoMFA and CoMSIA contour maps suggest that a hydrogen bond acceptor near the nitrogen of the pyridine ring can enhance inhibitory activity values. This observation agrees with literature data, which suggests that the nitrogen pyridine lone pairs can complex with the iron ion leading to species that inhibits RNR. The derived CoMFA and CoMSIA models contribute to understand the structural features of this class of TSC as antitumor agents in terms of steric, electrostatic, hydrophobic and hydrogen bond donor and hydrogen bond acceptor fields as well as to the rational design of this key enzyme inhibitors.

Transport coefficients, Raman spectroscopy, and computer simulation of lithium salt solutions in an ionic liquid

Lithium salt solutions of Li(CF3SO2)(2)N, LiTFSI, in a room-temperature ionic liquid (RTIL), 1-butyl-2,3-dimethyl-imidazolium cation, BMMI, and the (CF3SO2)(2)N-, bis(trifluoromethanesulfonyl)imide anion, [BMMI][TFSI], were prepared in different concentrations. Thermal properties, density, viscosity, ionic conductivity, and self-diffusion coefficients were determined at different temperatures for pure [BMMI][TFSI] and the lithium solutions. Raman spectroscopy measurements and computer simulations were also carried out in order to understand the microscopic origin of the observed changes in transport coefficients. Slopes of Walden plots for conductivity and fluidity, and the ratio between the actual conductivity and the Nernst-Einstein estimate for conductivity, decrease with increasing LiTFSI content. All of these studies indicated the formation of aggregates of different chemical nature, as it is corroborated by the Raman spectra. In addition, molecular dynamics (MD) simulations showed that the coordination of Li+ by oxygen atoms of TFSI anions changes with Li+ concentration producing a remarkable change of the RTIL structure with a concomitant reduction of diffusion coefficients of all species in the solutions.

Computer-Assisted Approach to Structural Elucidation of Lignans

This paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMR data of these compounds. The system is composed of five programs that analyze specific data of a lignan and shows a skeleton probability for the compound. At the end of analyses, the results are grouped, the global probability is computed, and the most probable skeleton is exhibited to the user. SISTEMAT was able to properly predict the skeletons of 80% of the 30 lignans tested, demonstrating its advantage during the structural elucidation course in a short period of time.

KittyCat: a cognitive model of structure-form discovery

Cognition is a core subject to understand how humans think and behave. In that sense, it is clear that Cognition is a great ally to Management, as the later deals with people and is very interested in how they behave, think, and make decisions. However, even though Cognition shows great promise as a field, there are still many topics to be explored and learned in this fairly new area. Kemp & Tenembaum (2008) tried to a model graph-structure problem in which, given a dataset, the best underlying structure and form would emerge from said dataset by using bayesian probabilistic inferences. This work is very interesting because it addresses a key cognition problem: learning. According to the authors, analogous insights and discoveries, understanding the relationships of elements and how they are organized, play a very important part in cognitive development. That is, this are very basic phenomena that allow learning. Human beings minds do not function as computer that uses bayesian probabilistic inferences. People seem to think differently. Thus, we present a cognitively inspired method, KittyCat, based on FARG computer models (like Copycat and Numbo), to solve the proposed problem of discovery the underlying structural-form of a dataset.

Criteria for analysis of the structure of electronic scientific journals

This paper is the result of the Masters dissertation studying the role and history of scientific communication, especially the changes that have occurred after the appearance of electronic communication and computer networks. This study showed that hypertext systems are increasingly being used in the scientific and academic world in the production of electronic journals; this makes it possible for the user to rapidly access information in their area. However, these systems need to be improved to help the user during search and access to information. Both printed journals migrating to electronic media, and the exclusively electronic journals should present the current quality indicators. The attempt was made to discover whether characteristics related to printed journals are being maintained in their electronic counterparts. For this, a prototype model was developed to analyze the structure of electronic scientific journals; it composes 14 criteria expressing aspects of quality for these journals. It includes elements of Website Information Architecture and those already in place in printed scientific journals in order to ensure that basic functions - archiving and dissemination - are maintained in electronic publishing. Each criterion consists of variables, which measure the maintenance of these functions both in the migrating printed journals and the exclusively electronic ones. This prototype model was used to analyze Ciência da Informação On-line and DataGramaZero - Revista de Ciência da Informação. Results indicate that this model is able to find out if the basic functions of archiving and dissemination are being maintained in electronic journals. Therefore, its implementation is justified in electronic journals. The model can help librarians, authors, and users of electronic journals to identify quality journals, and assist editors in developing their projects. The material from the study may be included in the preservice and inservice education of Information Science professionals and to support editors of scientific journals.

Odometria visual baseada em técnicas de structure from motion

Visual Odometry is the process that estimates camera position and orientation based solely on images and in features (projections of visual landmarks present in the scene) extraced from them. With the increasing advance of Computer Vision algorithms and computer processing power, the subarea known as Structure from Motion (SFM) started to supply mathematical tools composing localization systems for robotics and Augmented Reality applications, in contrast with its initial purpose of being used in inherently offline solutions aiming 3D reconstruction and image based modelling. In that way, this work proposes a pipeline to obtain relative position featuring a previously calibrated camera as positional sensor and based entirely on models and algorithms from SFM. Techniques usually applied in camera localization systems such as Kalman filters and particle filters are not used, making unnecessary additional information like probabilistic models for camera state transition. Experiments assessing both 3D reconstruction quality and camera position estimated by the system were performed, in which image sequences captured in reallistic scenarios were processed and compared to localization data gathered from a mobile robotic platform

Continuous-time and discrete-time sliding mode control accomplished using a computer

A computer-based sliding mode control (SMC) is analysed. The control law is accomplished using a computer and A/D and D/A converters. Two SMC designs are presented. The first one is a continuous-time conventional SMC design, with a variable structure law, which does not take into consideration the sampling period. The second one is a discrete-time SMC design, with a smooth sliding law, which does not have a structure variable and takes into consideration the sampling period. Both techniques are applied to control an inverted pendulum system. The performance of both the continuous-time and discrete-time controllers are compared. Simulations and experimental results are shown and the effectiveness of the proposed techniques is analysed.

Population structure and stock assessment of Hoplias malabaricus (Characiformes: Erythrinidae) caught by artisanal fishermen in river-reservoir transition area in Brazil

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Visible PL phenomenon at room temperature in disordered structure of SrWO4 powder

The SrWO4 (SWO) powders were synthesized by the polymeric precursor method and annealed at different temperatures. The SWO structure was obtained by X-ray diffraction and the corresponding photoluminescence (PL) spectra was measured. The PL results reveal that the structural order-disorder degree in the SWO lattice influences in the PL emission intensity. Only the structurally order-disordered samples present broad and intense PL band in the visible range. To understand the origin of this phenomenon, we performed quantum-mechanical calculations with crystalline and order-disordered SWO periodic models. Their electronic structures were analyzed in terms of band structure. The appearance of localized levels in the band gap of the order-disordered structure was evidenced and is a favorable condition for the intense PL to occur.

Time evolution of the structure function and dynamical scaling in porous SnO2 dry gels

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A computer-assisted approach for chemotaxonomic studies - Diterpenes in Lamiaceae

This paper describes a new computer approach for chemotaxonomic studies. The methodology employed enables the search for chemical substructures as taxonomic descriptors using all expert system built with plant natural products. The operation of the system was tested with diterpenes as taxonomic markers in Lamiaceae. © 2001 Elsevier Science Ltd.

A nonlinear and non-ideal wind generator supporting structure

We present a simple mathematical model of a wind turbine supporting tower. Here, the wind excitation is considered to be a non-ideal power source. In such a consideration, there is interaction between the energy supply and the motion of the supporting structure. If power is not enough, the rotation of the generator may get stuck at a resonance frequency of the structure. This is a manifestation of the so-called Sommerfeld Effect. In this model, at first, only two degrees of freedom are considered, the horizontal motion of the upper tip of the tower, in the transverse direction to the wind, and the generator rotation. Next, we add another degree of freedom, the motion of a free rolling mass inside a chamber. Its impact with the walls of the chamber provides control of both the amplitude of the tower vibration and the width of the band of frequencies in which the Sommerfeld effect occur. Some numerical simulations are performed using the equations of motion of the models obtained via a Lagrangian approach.

An efficient modal control strategy for the active vibration control of a truss structure

In this paper an efficient modal control strategy is described for the active vibration control of a truss structure. In this approach, a feedback force is applied to each mode to be controlled according to a weighting factor that is determined by assessing how much each mode is excited by the primary source. The strategy is effective provided that the primary source is at a fixed position on the structure, and that the source is stationary in the statistical sense. To test the effectiveness of the control strategy it is compared with an alternative, established approach namely, Independent Modal Space Control (IMSC). Numerical simulations show that with the new strategy it is possible to significantly reduce the control effort required, with a minimal reduction in control performance. © 2007 - IOS Press and the authors. All rights reserved.