Combining genetic algorithm and simulated annealing: A molecular geometry optimization study

We introduce a new hybrid approach to determine the ground state geometry of molecular systems. Firstly, we compared the ability of genetic algorithm (GA) and simulated annealing (SA) to find the lowest energy geometry of silicon clusters with six and 10 atoms. This comparison showed that GA exhibits fast initial convergence, but its performance deteriorates as it approaches the desired global extreme. Interestingly, SA showed a complementary convergence pattern, in addition to high accuracy. Our new procedure combines selected features from GA and SA to achieve weak dependence on initial parameters, parallel search strategy, fast convergence and high accuracy. This hybrid algorithm outperforms GA and SA by one order of magnitude for small silicon clusters (Si6 and Si10). Next, we applied the hybrid method to study the geometry of a 20-atom silicon cluster. It was able to find an original geometry, apparently lower in energy than those previously described in literature. In principle, our procedure can be applied successfully to any molecular system. © 1998 Elsevier Science B.V.

Automatic microstructural characterization and classification using artificial intelligence techniques on ultrasound signals

Secondary phases such as Laves and carbides are formed during the final solidification stages of nickel based superalloy coatings deposited during the gas tungsten arc welding cold wire process. However, when aged at high temperatures, other phases can precipitate in the microstructure, like the γ″ and δ phases. This work presents a new application and evaluation of artificial intelligent techniques to classify (the background echo and backscattered) ultrasound signals in order to characterize the microstructure of a Ni-based alloy thermally aged at 650 and 950 °C for 10, 100 and 200 h. The background echo and backscattered ultrasound signals were acquired using transducers with frequencies of 4 and 5 MHz. Thus with the use of features extraction techniques, i.e.; detrended fluctuation analysis and the Hurst method, the accuracy and speed in the classification of the secondary phases from ultrasound signals could be studied. The classifiers under study were the recent optimum-path forest (OPF) and the more traditional support vector machines and Bayesian. The experimental results revealed that the OPF classifier was the fastest and most reliable. In addition, the OPF classifier revealed to be a valid and adequate tool for microstructure characterization through ultrasound signals classification due to its speed, sensitivity, accuracy and reliability. © 2013 Elsevier B.V. All rights reserved.

Treatment of polycarbonate by dielectric barrier discharge (DBD) at atmospheric pressure

Generally most plastic materials are intrinsically hydrophobic, low surface energy materials, and thus do not adhere well to other substances. Surface treatment of polymers by discharge plasmas is of great and increasing industrial application because it can uniformly modify the surface of sample without changing the material bulk properties and is environmentally friendly. The plasma processes that can be conducted under ambient pressure and temperature conditions have attracted special attention because of their easy implementation in industrial processing. Present work deals with surface modification of polycarbonate (PC) by a dielectric barrier discharge (DBD) at atmospheric pressure. The treatment was performed in a parallel plate reactor driven by a 60Hz power supply. The DBD plasmas at atmospheric pressure were generated in air and nitrogen. Material characterization was carried out by contact angle measurements, and X-ray photoelectron spectroscopy (XPS). The surface energy of the polymer surface was calculated from contact angle data by Owens-Wendt method using distilled water and diiodomethane as test liquids. The plasma-induced chemical modifications are associated with incorporation of polar oxygen and nitrogen containing groups on the polymer surface. Due to these surface modifications the DBD-treated polymers become more hydrophilic. Aging behavior of the treated samples revealed that the polymer surfaces were prone to hydrophobic recovery although they did not completely recover their original wetting properties.

Accuracy of six minute walk test, stair test and spirometry using maximal oxygen uptake as gold standard

OBJETIVO: Determinar a acurácia das variáveis: tempo de escada (tTE), potência de escada (PTE), teste de caminhada (TC6) e volume expiratório forçado (VEF1) utilizando o consumo máximo de oxigênio (VO2máx) como padrão-ouro. MÉTODOS: Os testes foram realizados em 51 pacientes. O VEF1 foi obtido através da espirometria. O TC6 foi realizado em corredor plano de 120m. O TE foi realizado em escada de 6 lances obtendo-se tTE e PTE. O VO2máx foi obtido por ergoespirometria, utilizando o protocolo de Balke. Foram calculados a correlação linear de Pearson (r) e os valores de p, entre VO2máx e variáveis. Para o cálculo da acurácia, foram obtidos os pontos de corte, através da curva característica operacional (ROC). A estatística Kappa (k) foi utilizada para cálculo da concordância. RESULTADOS: Obteve-se as acurácias: tTE - 86%, TC6 - 80%, PTE - 71%, VEF1(L) - 67%, VEF1% - 63%. Para o tTE e TC6 combinados em paralelo, obteve-se sensibilidade de 93,5% e em série, especificidade de 96,4%. CONCLUSÃO: O tTE foi a variável que apresentou a melhor acurácia. Quando combinados o tTE e TC6 podem ter especificidade e sensibilidade próxima de 100%. Estes testes deveriam ser mais usados rotineiramente, especialmente quando a ergoespirometria para a medida de VO2máx não é disponível.

A simple interferometric method to measure the calibration factor and displacement amplification in piezoelectric flextensional actuators

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Accuracy of Tc-99m-sestamibi scintimammography for breast cancer diagnosis

Scintimammography using Tc-99m-sestamibi is a noninvasive and painless diagnostic imaging method that is used to detect breast cancer when mammography is inconclusive Because of the advantages of labeling v '7,ith Tc-99m-sestamibi and its high efficiency in detecting carcinomas, it is the most widespread agent for this purpose Its accumulation in the tumor has multifactorial causes and does not depend on the presence of architectural distortion or local or diffuse density variation in the breast The objective of tfiis study was to evaluate the accuracy of scintimammography 1 for detecting breast cancer One hundred and fifty-seven patients presenting 158 palpable and non-palpable breast nodules were evaluated Three patients were male and 154 were female, aged between 14 and 81 years All patients underwent scintimammography, and the nodule was subjected i to cytological or histological study, i e, the gold standard for diagnosing cancer One hundred and eleven malignant and 47 benign nodules were detected, with predominance of ductal carcinomas (n=94) and fibroadenoma/fibrocysiic condition (n=11/n=11), respectively The mean size was 3 11 cm (7-10 cm) among the malignant nodules and 2 07 cm among the benign nodules (0 5-10 cm) The sensitivity, specificity, positive predictive value, negative predictive value and accuracy were 89, 89, 95, 78 and 89%, respectively Analysis on the histological types showed that the technique was more effective on tumors that were more aggressive, such as ductal carcinoma In this study, Tc-99m-sestamibi scintim immography was shown to be an important tool for diagnosing breast cancer when mammography was inconclusive

Accuracy of fetal gender determination in maternal plasma at 5 and 6 weeks of pregnancy

Objective To assess the viability of the early diagnosis of fetal gender in material plasma before 7 weeks of pregnancy by real-time polymerase chain reaction (real-time PCR), starting at 5 weeks of pregnancy.Method peripheral blood was collected from pregnant women, starting at 5 weeks of gestation. After centrifugation, plasma was separated for fetal DNA extraction. DNA was analyzed by quantitative real-time PCR for two genomic regions, one on the Y chromosome (DYS-14) and the other shared by both sexes (beta-globin), by the TaqMan Minor Groove Binder (MGB) probe assay. The results of the examinations were compared to fetal gender determined after delivery.Results A total of 79 examinations of fetal DNA in maternal plasma were performed for 52 pregnant women. Accuracy according to gestational age was 92.6% (25 of 27 cases) at 5 weeks, and 95.6% (22 of 23 cases) at 6 weeks. These results also demonstrate that fetal DNA is present at low concentrations in maternal plasma at 5 weeks (8.5 genome equivalents (GE)/mL) and 6 weeks (34.1 GE/mL) of pregnancy.Conclusion Quantitative real-time PCR and TaqMan MGB probes specific for the detection of fetal gender in maternal plasma starting at 5 weeks of gestation have good sensitivity and excellent specificity. Copyright (c) 2006 John Wiley & Sons, Ltd.

Accuracy of routine diagnostic tests used in paracoccidioidomycosis patients at a university hospital

The identification of appropriate laboratory measures to confirm clinical hypotheses is important in routine paracoccidioidomycosis medical care. The clinical records and laboratory reports of 401 paracoccidioidomycosis patients attended at the Tropical Diseases Area, Faculdade de Medicina de Botucatu, from 1974 to 2008 were reviewed. Direct mycological (DM), cell block (CB), histopathological (HP), and double immunodiffusion (DID) tests were evaluated before treatment. Typical Paracoccidioides brasiliensis yeast forms were observed in clinical specimens of 86% of the patients, but 14% were detected only by serological test. DM of 51 different tissue specimens produced 74.5% sensitivity, and 62.5% sensitivity was observed in 112 sputum samples. CB in 483 sputum samples generated 55.3% sensitivity. HP performed in 239 samples from different tissues revealed 96.7% sensitivity. Serology carried out in 351 patients and 200 healthy controls provided 90.0% sensitivity, 100.0% specificity, 100.0% positive predictive value, 85.1% negative predictive value and 93.6% accuracy. Comparisons of laboratory measurements performed in the same patient showed that sensitivity decreases from HP to DID to CB and DM, with the last two assays providing similar sensitivities. This study demonstrated that P. brasiliensis identification by HP, CB, and/or DM associated with DID is sufficient to establish the laboratorial diagnosis of paracoccidioidomycosis in practically all cases. (C) 2011 Royal Society of Tropical Medicine and Hygiene. Published by Elsevier Ltd. All rights reserved.

Accuracy of sagittal abdominal diameter as predictor of abdominal fat among Brazilian adults: a comparation with waist circumference

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Reproducibility and accuracy of the ICDAS-II for occlusal caries detection

Objectives:The aim of this in vitro study was to assess the inter- and intra-examiner reproducibility and the accuracy of the International Caries Detection and Assessment System-II (ICDAS-II) in detecting occlusal caries.Methods:One hundred and sixty-three molars were independently assessed twice by two experienced dentists using the 0- to 6-graded ICDAS-II. The teeth were histologically prepared and classified using two different histological systems [Ekstrand et al. (1997) Caries Research vol. 31, pp. 224-231; Lussi et al. (1999) Caries Research vol. 33, pp. 261-266] and assessed for caries extension. Sensitivity, specificity, accuracy and area under the ROC curve (A(z)) were obtained at D(2) and D(3) thresholds. Unweighted kappa coefficient was used to assess inter- and intra-examiner reproducibility.Results:For the Ekstrand et al. histological classification the sensitivity was 0.99 and 1.00, specificity 1.00 and 0.69 and accuracy 0.99 and 0.76 at D(2) and D(3), respectively. For the Lussi et al. histological classification the sensitivity was 0.91 and 0.75, specificity 0.47 and 0.62 and accuracy 0.86 and 0.68 at D(2) and D(3), respectively. The A(z) varied from 0.54 to 0.73. The inter- and intra-examiner kappa values were 0.51 and 0.58, respectively.Conclusions:ICDAS-II presented good reproducibility and accuracy in detecting occlusal caries, especially caries lesions in the outer half of the enamel.

Influence of examiner's clinical experience on the reproducibility and accuracy of radiographic examination in detecting occlusal caries

The aim of this in vitro study was to assess the influence of varying examiner's clinical experience on the reproducibility and accuracy of radiographic examination for occlusal caries detection. Standardized bitewing radiographs were obtained from 166 permanent molars. Radiographic examination was performed by final-year dental students from two universities (A, n=5; B, n=5) and by dentists with 5 to 7 years of experience who work in two different countries (C, n=5; D, n=5). All examinations were repeated after 1-week interval. The teeth were histologically prepared and assessed for caries extension. For intraexaminer reproducibility, the unweighted kappa values were: A (0.11-0.40), B (0.12-0.33), C (0.47-0.58), and D (0.42-0.71). Interexaminer reproducibility statistics were computed based on means +/- SD of unweighted kappa values: A (0.07 +/- 0.05), B (0.12 +/- 0.09), C (0.24 +/- 0.08), and D (0.33 +/- 0.10). Sensitivity, specificity, and accuracy were calculated at D(1) and D(3) thresholds and compared by performing McNemar test (p=0.05). D(1) sensitivity ranged between 0.29 and 0.75 and specificity between 0.24 and 0.85. D(3) specificity was moderate to high (between 0.62 and 0.95) for all groups, with statistically significant difference between the dentists groups (C and D). Sensitivity was low to moderate (between 0.21 and 0.57) with statistically significant difference for groups B and D. Accuracy was similar for all groups (0.55). Spearman's correlations were: A (0.12), B (0.24), C (0.30), and D (0.38). In conclusion, the reproducibility of radiographic examination was influenced by the examiner's clinical experience, training, and dental education as well as the accuracy in detecting occlusal caries.

Quantitation of malondialdehyde in gingival crevicular fluid by a high-performance liquid chromatography-based method

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Accuracy of Impression Techniques for an Implant-Supported Prosthesis

Purpose: This in vitro study compared the dimensional accuracy of a stone index and of two impression techniques (squared impression copings and modified squared impression copings) for implant-supported prostheses. Materials and Methods: A master cast with four parallel implant-abutment analogs and a passive framework were fabricated. Vinyl polysiloxane impression material was used for all impressions with a metal stock tray. Three groups of impressions were tested (n = 5): index (1), squared (S), and modified squared (MS). The measurement method employed was just one titanium screw tightened to the framework. The measurements (60 gap values) were analyzed using software that received the images from a video camera coupled to a stereomicroscope at x 100 magnification. The results were evaluated statistically (analysis of variance, Holm-Sidak method, alpha = .05). Results: The mean abutment/framework interface gaps were: master cast = 31.63 mu m; group I = 45.25 mu m; group S = 96.14 mu m; group MS = 51.20 mu m. No significant difference was detected among the index and modified squared techniques (P = .05). Conclusion: Under the limitations of this study, the techniques modified squared and index generated more accurate casts than the squared technique. INT J ORAL MAXILLOFAC IMPLANTS 2010;25:715-721

Comparison of the Accuracy of Plastic and Metal Stock Trays for Implant Impressions

Purpose: This in vitro study evaluated the dimensional accuracy of two impression techniques (tapered and splinted) with two stock trays (plastic and metal) for implant-supported prostheses. Materials and Methods: A master cast with four parallel abutment analogs and a passive framework were fabricated. Polyvinyl siloxane impression material was used for all impressions with two metal stock trays and two plastic stock trays (closed and open trays). Four groups (tapered plastic, splinted plastic, tapered metal, and splinted metal) and a control group (master cast) were tested (n = 5 for each group). After the framework was seated on each of the casts, one abutment screw was tightened, and the marginal gap between the abutment and framework on the other side was measured with a stereomicroscope. The measurements were analyzed with the Kruskal-Wallis one-way analysis of variance on ranks test followed by the Dunn method. Results: The mean values (+/- standard deviations) for the abutment/framework interface gaps were: master cast, 32 +/- 2 mu m; tapered metal, 44 +/- 10 mu m; splinted metal, 69 +/- 28 mu m; tapered plastic, 164 +/- 58 mu m; splinted plastic, 128 +/- 47 mu m. No significant difference was detected between the master cast, tapered metal, and splinted metal groups or between the tapered and splinted plastic groups. Conclusions: In this study, the rigidity of the metal stock tray ensured better results than the plastic stock tray for implant impressions with a high-viscosity impression material (putty). Statistically similar results were obtained using tapered impression copings and splinted squared impression copings. The tapered impression copings technique and splinted squared impression copings technique with a metal stock tray produced precise casts with no statistically significant difference in interface gaps compared to the master cast. INT J ORAL MAXILLOFAC IMPLANTS 2012;27:544-550.