APPLICATIONS OF ARTIFICIAL-INTELLIGENCE IN ORGANIC-CHEMISTRY .17. NEW PROGRAMS IN THE SISTEMAT PROJECT

This work describes the new improvements of the SISTEMAT project, one system for structural elucidation mainly in the field of Natural Products Chemistry. Some examples of the resolution of problems using C-13 Nuclear Magnetic Resonance and Mass Spectroscopy are given. Programs to discover new heuristic rules for structure generation are discussed. The data base contains about 10000 C-13 NMR spectra.

Determination of the betaine content of feed ingredients using high-performance liquid chromatography

A series of studies was conducted to establish a methodology for the accurate and efficient determination of betaine in different feed ingredients. The final methodology involves an extraction step in which the feed sample is heated for 3h in a methanolic KOH solution using a Goldfisch apparatus. Impurities are removed by the addition of activated charcoal and concentrated (36%) HCl. After centrifugation the extractant is passed through a strong cation exchange resin (Dowex 50W-X12, H+). The betaine retained in the column is eluted with 1.5 N HCl. A 2 nil aliquot of the elute is air dried and reconstituted with 1 ml of deionised water. HPLC separation with a cation exchange column (Partisil SCX-10) is used for the separation of betaine from other compounds. The mobile phase is kept constant at 50mm KH2PO4 in water, and eluted compounds are detected by UV absorbance (200nm). The flow rate is maintained at 1.5ml min(-1). This assay is very accurate over the range of betaine concentrations from 15 to 650 mug ml(-1), with a lower detection limit in feeds of approximately 500 mug g(-1) when 4g of sample is extracted. Recovery assays done with standard betaine hydrochloride and hard red wheat resulted in a consistent recovery of 80%. Betaine content was quantified in several feed ingredients, including alfalfa (1.77 mg kg(-1)), wheat (3.96 mg kg(-1)), wheat middlings (4.98 mg kg(-1)) and poultry meal (0.77 mg kg(-1)). Betaine in corn and soybean meal was not detectable by this method, even when 16g of sample was used (<125 mg kg(-1)). Betaine present in several feed ingredients should influence choline supplementation to animal feeds and may have implications for human health. (C) 2002 Society of Chemical Industry.

Weather-based prediction of anthracnose severity using artificial neural network models

Data were collected and analysed from seven field sites in Australia, Brazil and Colombia on weather conditions and the severity of anthracnose disease of the tropical pasture legume Stylosanthes scabra caused by Colletotrichum gloeosporioides. Disease severity and weather data were analysed using artificial neural network (ANN) models developed using data from some or all field sites in Australia and/or South America to predict severity at other sites. Three series of models were developed using different weather summaries. of these, ANN models with weather for the day of disease assessment and the previous 24 h period had the highest prediction success, and models trained on data from all sites within one continent correctly predicted disease severity in the other continent on more than 75% of days; the overall prediction error was 21.9% for the Australian and 22.1% for the South American model. of the six cross-continent ANN models trained on pooled data for five sites from two continents to predict severity for the remaining sixth site, the model developed without data from Planaltina in Brazil was the most accurate, with >85% prediction success, and the model without Carimagua in Colombia was the least accurate, with only 54% success. In common with multiple regression models, moisture-related variables such as rain, leaf surface wetness and variables that influence moisture availability such as radiation and wind on the day of disease severity assessment or the day before assessment were the most important weather variables in all ANN models. A set of weights from the ANN models was used to calculate the overall risk of anthracnose for the various sites. Sites with high and low anthracnose risk are present in both continents, and weather conditions at centres of diversity in Brazil and Colombia do not appear to be more conducive than conditions in Australia to serious anthracnose development.

Homogeneous photodegradation of CI Reactive Blue 4 using a photo-Fenton process under artificial and solar irradiation

The oxidation of C.I. Reactive Blue 4 (RB4) by photo-Fenton process mediated by lerrioxalate was investigated under artificial and solar irradiation. The RB4 degradation in acidic medium (pH 2.5) was evaluated by the decrease in Total Organic Carbon (TOC) content and color, measured by the decrease in chromophore absorption band (600 nm). The influence of ferrioxalate and H2O2 concentrations on the dye degradation was studied and best results were obtained using 1.0 mM ferrioxalate and 10 nM of hydrogen peroxide. Under these experimental conditions, 80% of TOC and 100% of color removal were obtained for a 0.1 mM RB4 dye in 35 min of solar irradiation. (c) 2006 Elsevier Ltd. All rights reserved.

Efeito da lavagem artificial na eficiência de acaricidas-ovicidas no controle de Brevipalpus phoenicis (Geijskes, 1939) (Acari: Tenuipalpidae) em citros

The objective of this research was to test the control of Brevipalpus phoenicis (Geijskes, 1939) by the hexythiazox and quinometionato products in citrus crop with and without adhesive spread and when submitted to artificial rain. The plants were sprayed at 2, 4, 8, 24 and 48 hours. When dried, the fruits were collected (eight/plants) and half of them were washed in laboratory with artificial rainfall on the basis of 30 mm/h during 15 minutes establishing the following treatments: T1 - hexythiazox + washing; T2 - hexythiazox + agral + washing; T3 - quinometionato + washing; T4 - quinometionato + agral + washing; T5 - control + agral + washing; T6 - hexythiazox; T7 - hexythiazox + agral; T8 - quinometionato; T9 - quinometionato + agral; T10 - control + agral. Thus, all the fruits were inoculated with ten females of B. phoenicis and five days later the mites alive were counted and eliminated. Approximately 15 days later the number of larvae alive were also counted. The results obtained allowed the following conclusions: a) the acaricides were efficient to control B. phoenicis; b) the rainfall (washing) did not alter the efficiency; c) the agral did not change the results.

An adaptive system based on artificial neural networks for NPK fluid fertilizer application

The application process of fluid fertilizers through variable rates implemented by classical techniques with feedback and conventional equipments can be inefficient or unstable. This paper proposes an open-loop control system based on artificial neural network of the type multilayer perceptron for the identification and control of the fertilizer flow rate. The network training is made by the algorithm of Levenberg-Marquardt with training data obtained from measurements. Preliminary results indicate a fast, stable and low cost control system for precision fanning. Copyright (C) 2000 IFAC.

Load torque estimation in induction motors using artificial neural networks

The induction motors are largely used in several industry sectors. The dimensioning of an induction motor has still been inaccurate because in most of the cases the load behavior in its shaft is completely unknown. The proposal of this paper is to use artificial neural networks as tool for dimensioning of induction motors rather than conventional methods, which use classical identification techniques and mechanical load modeling. Simulation results are also presented to validate the proposed approach.

Prediction of occurrences of diverse chemical classes in the Asteraceae through artificial neural networks

The training and the application of a neural network system for the prediction of occurrences of secondary metabolites belonging to diverse chemical classes in the Asteraceae is described. From a database containing about 604 genera and 28,000 occurrences of secondary metabolites in the plant family, information was collected encompassing nine chemical classes and their respective occurrences for training of a multi-layer net using the back-propagation algorithm. The net supplied as output the presence or absence of the chemical classes as well as the number of compounds isolated from each taxon. The results provided by the net from the presence or absence of a chemical class showed a 89% hit rate; by excluding triterpenes from the analysis, only 5% of the genera studied exhibited errors greater than 10%. Copyright (C) 2004 John Wiley Sons, Ltd.

Smart structures health monitoring using artificial neural network

This paper presents a non-model based technique to detect and locate structural damage with the use of artificial neural networks. This method utilizes high frequency structural excitation (typically greater than 30 kHz) through a surface-bonded piezoelectric sensor/actuator to detect changes in structural point impedance due to the presence of damage. Two sets of artificial neural networks were developed in order to detect, locate and characterize structural damage by examining changes in the measured impedance curves. A simulation beam model was developed to verify the proposed method. An experiment was successfully performed in detecting damage on a 4-bay structure with bolted-joints, where the bolts were progressively released.

Effect of early feed restriction and enzyme supplementation on digestive enzyme activities in broilers

The effect of feed restriction and enzymatic supplementation on intestinal and pancreatic enzyme activities and weight gain was studied in broiler chickens. Quantitative feed restriction was applied to chickens from 7 to 14 d of age. An enzyme complex mainly consisting of protease and amylase was added to the chicken ration from hatching to the end of the experiment. Birds subjected to feed restriction whose diet was not supplemented showed an increase in sucrase, amylase, and lipase activities immediately after the restriction period. Amylase, lipase, and chymotrypsin activities were higher in chickens subjected to feed restriction and fed a supplemented diet than in those only subjected to feed restriction. Trypsin activity increased after feed restriction and after supplementation, but there was no interaction between these effects. Early feed restriction had no effect on enzyme activity in 42-d-old chickens. Chickens subjected to early restriction and fed the supplemented diet presented higher sucrase, maltase, and lipase activities than nonsupplemented ones (P < 0.05). There was no effect of early feed restriction or diet supplementation on weight gain to 42 d. Percentage weight gain from 14 to 42 d of age was equivalent in feed-restricted and ad libitum fed birds. Feed-restricted broilers fed a supplemented diet showed a higher percentage weight gain than nonsupplemented birds. We conclude that enzymatic supplementation potentiates the effect of feed restriction on digestive enzyme activity and on weight gain.