On the influence of imputation in classification: practical issues

The substitution of missing values, also called imputation, is an important data preparation task for many domains. Ideally, the substitution of missing values should not insert biases into the dataset. This aspect has been usually assessed by some measures of the prediction capability of imputation methods. Such measures assume the simulation of missing entries for some attributes whose values are actually known. These artificially missing values are imputed and then compared with the original values. Although this evaluation is useful, it does not allow the influence of imputed values in the ultimate modelling task (e.g. in classification) to be inferred. We argue that imputation cannot be properly evaluated apart from the modelling task. Thus, alternative approaches are needed. This article elaborates on the influence of imputed values in classification. In particular, a practical procedure for estimating the inserted bias is described. As an additional contribution, we have used such a procedure to empirically illustrate the performance of three imputation methods (majority, naive Bayes and Bayesian networks) in three datasets. Three classifiers (decision tree, naive Bayes and nearest neighbours) have been used as modelling tools in our experiments. The achieved results illustrate a variety of situations that can take place in the data preparation practice.

Effective Electromechanical Coupling Coefficients of Piezoelectric Adaptive Structures: Critical Evaluation and Optimization

This work presents a critical analysis of methodologies to evaluate the effective (or generalized) electromechanical coupling coefficient (EMCC) for structures with piezoelectric elements. First, a review of several existing methodologies to evaluate material and effective EMCC is presented. To illustrate the methodologies, a comparison is made between numerical, analytical and experimental results for two simple structures: a cantilever beam with bonded extension piezoelectric patches and a simply-supported sandwich beam with an embedded shear piezoceramic. An analysis of the electric charge cancelation effect on the effective EMCC observed in long piezoelectric patches is performed. It confirms the importance of reinforcing the electrodes equipotentiality condition in the finite element model. Its results indicate also that smaller (segmented) and independent piezoelectric patches could be more interesting for energy conversion efficiency. Then, parametric analyses and optimization are performed for a cantilever sandwich beam with several embedded shear piezoceramic patches. Results indicate that to fully benefit from the higher material coupling of shear piezoceramic patches, attention must be paid to the configuration design so that the shear strains in the patches are maximized. In particular, effective square EMCC values higher than 1% were obtained embedding nine well-spaced short piezoceramic patches in an aluminum/foam/aluminum sandwich beam.

Inverse analysis FOR two-dimensional structures using the boundary element method

Inverse analysis is currently an important subject of study in several fields of science and engineering. The identification of physical and geometric parameters using experimental measurements is required in many applications. In this work a boundary element formulation to identify boundary and interface values as well as material properties is proposed. In particular the proposed formulation is dedicated to identifying material parameters when a cohesive crack model is assumed for 2D problems. A computer code is developed and implemented using the BEM multi-region technique and regularisation methods to perform the inverse analysis. Several examples are shown to demonstrate the efficiency of the proposed model. (C) 2010 Elsevier Ltd. All rights reserved,

Evaluation of FAO Penman-Monteith and alternative methods for estimating reference evapotranspiration with missing data in Southern Ontario, Canada

Grass reference evapotranspiration (ETo) is an important agrometeorological parameter for climatological and hydrological studies, as well as for irrigation planning and management. There are several methods to estimate ETo, but their performance in different environments is diverse, since all of them have some empirical background. The FAO Penman-Monteith (FAD PM) method has been considered as a universal standard to estimate ETo for more than a decade. This method considers many parameters related to the evapotranspiration process: net radiation (Rn), air temperature (7), vapor pressure deficit (Delta e), and wind speed (U); and has presented very good results when compared to data from lysimeters Populated with short grass or alfalfa. In some conditions, the use of the FAO PM method is restricted by the lack of input variables. In these cases, when data are missing, the option is to calculate ETo by the FAD PM method using estimated input variables, as recommended by FAD Irrigation and Drainage Paper 56. Based on that, the objective of this study was to evaluate the performance of the FAO PM method to estimate ETo when Rn, Delta e, and U data are missing, in Southern Ontario, Canada. Other alternative methods were also tested for the region: Priestley-Taylor, Hargreaves, and Thornthwaite. Data from 12 locations across Southern Ontario, Canada, were used to compare ETo estimated by the FAD PM method with a complete data set and with missing data. The alternative ETo equations were also tested and calibrated for each location. When relative humidity (RH) and U data were missing, the FAD PM method was still a very good option for estimating ETo for Southern Ontario, with RMSE smaller than 0.53 mm day(-1). For these cases, U data were replaced by the normal values for the region and Delta e was estimated from temperature data. The Priestley-Taylor method was also a good option for estimating ETo when U and Delta e data were missing, mainly when calibrated locally (RMSE = 0.40 mm day(-1)). When Rn was missing, the FAD PM method was not good enough for estimating ETo, with RMSE increasing to 0.79 mm day(-1). When only T data were available, adjusted Hargreaves and modified Thornthwaite methods were better options to estimate ETo than the FAO) PM method, since RMSEs from these methods, respectively 0.79 and 0.83 mm day(-1), were significantly smaller than that obtained by FAO PM (RMSE = 1.12 mm day(-1). (C) 2009 Elsevier B.V. All rights reserved.

Specific surface area and structures of aluminas from fibrillar pseudoboehmite

By heating powders of the aluminum monohydroxide fibrillar pseudoboehmite from 200 degrees C to 1400 degrees C several high surface area aluminas are prepared and characterized by X-ray diffraction and electron optical methods. Aqueous sols with pseudoboehmite fibrils of different lengths were dried by two methods: at room temperature and spray-dried. The following aluminas were obtained after treatment of the powders at increasing temperatures and having a range of specific surface areas: gamma-Al(2)O(3) (470 degrees C - 770 degrees C; 179 m(2)/g 497 m(2)/g); delta-Al(2)O(3) (770 degrees C - 930 degrees C; 156 m(2)/g - 230 m(2)/g); theta-Al(2)O(3) (930 degrees C - 1050 degrees C; 11 m(2)/g - 200 m(2)/g); alpha-Al(2)O(3) (1050 degrees C - 1400 degrees C; 2 m(2)/g - 17 m(2)/g). Spray-dried powders, fired at the same temperature than the ground powders, showed higher specific surface areas. The higher surface area alumina have values of the same order of magnitude of the commercial ""ad-cat"" aluminas.

Magnetic structures of quaternary intermetallic borocarbides RCo(2)B(2)C (R = Dy, Ho, Er)

The magnetic structures of the title compounds have been studied by neutron diffraction. In contrast to the isomorphous RNi(2)B(2)C compounds, wherein a variety of exotic incommensurate modulated structures has been observed, the magnetic structure of ErCo(2)B(2)C is found to be a collinear antiferromagnet with k = (12, 0, 12) while those of HoCo(2)B(2)C and DyCo(2)B(2)C are observed to be simple ferromagnets. For all studied compounds, the moments are found to be confined within the basal plane and their magnitudes are comparable to the values obtained from the low-temperature isothermal magnetization measurements. The absence of modulated magnetic structures in the RCo(2)B(2)C series (for ErCo(2)B(2)C, verified down to 50 mK) is attributed to the quenching of the Fermi surface nesting features.

Vanadium complexes with thiosemicarbazones: Synthesis, characterization, crystal structures and anti-Mycobacterium tuberculosis activity

The development of more efficient anti-tuberculosis drugs is of interest. Three oxovanadium(IV) and three cis-dioxovanadium(V) complexes with thiosemicarbazone derivatives bearing moieties with different lipophilicity have been prepared and had their inhibitory activity against Mycobacterium tuberculosis H(37)Rv ATCC 27294 evaluated. The analytical methods used by the complexes` characterization included IR, EPR, (1)H, (13)C and (51)V NMR spectroscopies, elemental analysis, cyclic voltammetry, magnetic susceptibility measurement and single crystal X-ray diffractometry. [VO(acac)(aptsc)], [VO(acac)(apmtsc)] and [VO(acac)(apptsc)] (acac = acetylacetonate; Haptsc = 2-acetylpyridinethiosemicarbazone; Hapmtsc = 2-acetylpyridine-N(4)-methyl-thiosemicarbazone and Happtsc = 2-acetylpyridine-N(4)-phenyl-thiosemicarbazone) are paramagnetic and their EPR spectra are consistent with the monoanionic N,N,S-tridentate coordination of the thiosemicarbazone ligands, resulting in octahedral structures of rhombic symmetry and with the oxidation state +IV for the vanadium atom. As result of oxidation of the vanadium(IV) complexes above, the diamagnetic cis-dioxovanadium(V) complexes [VO(2)(aptsc)[, [VO(2)(apmtsc)[ and [VO(2)(apptsc)] are formed. Their (1)H, (13)C and (51)V NMR spectra were acquired and support a distorted square pyramidal geometry for them, in accord with the solid state X-ray structures determined for [VO(2)(aptsc)] and [VO(2)(apmtsc)]. In general, the vanadium compounds show comparable or larger anti-M. tuberculosis activities than the free thiosemicarbazone ligands, with MIC values within 62.5-1.56 (mu g/mL). (C) 2008 Elsevier Ltd. All rights reserved.

Comparing diagnostic tests with missing data

When missing data occur in studies designed to compare the accuracy of diagnostic tests, a common, though naive, practice is to base the comparison of sensitivity, specificity, as well as of positive and negative predictive values on some subset of the data that fits into methods implemented in standard statistical packages. Such methods are usually valid only under the strong missing completely at random (MCAR) assumption and may generate biased and less precise estimates. We review some models that use the dependence structure of the completely observed cases to incorporate the information of the partially categorized observations into the analysis and show how they may be fitted via a two-stage hybrid process involving maximum likelihood in the first stage and weighted least squares in the second. We indicate how computational subroutines written in R may be used to fit the proposed models and illustrate the different analysis strategies with observational data collected to compare the accuracy of three distinct non-invasive diagnostic methods for endometriosis. The results indicate that even when the MCAR assumption is plausible, the naive partial analyses should be avoided.

Exploring new molecular species on the (1)[H, Se, F] singlet potential energy surface: Energetics, structures, IR spectra, and heats of formation

Structural, energetic, and vibrational properties of new molecular species, HSeF and HFSe, the associated transition state, and dissociation fragments are investigated using a state-of-the-art theoretical approach, CCSD(T)/CBS. HSeF is a normal covalently bonded molecule 38.98 kcal mol (1) more stable than the complex HF-Se, which shows an unusual structure with a central fluorine atom and a bond angle of 101.8 degrees.A barrier (Delta G(#)) of 49.01 kcal mol (1) separates the two species. Vibrational frequencies are also quite distinct. Heats of formation are evaluated for the diatomic fragments and HSeF. Final Delta(f)H values depend on the experimental accuracy of those of Se(g) and H(2)Se. (c) 2009 Elsevier B.V. All rights reserved.

Are torque values of preadjusted brackets precise?

OBJECTIVE: The aim of the present study was to verify the torque precision of metallic brackets with MBT prescription using the canine brackets as the representative sample of six commercial brands. MATERIAL AND METHODS: Twenty maxillary and 20 mandibular canine brackets of one of the following commercial brands were selected: 3M Unitek, Abzil, American Orthodontics, TP Orthodontics, Morelli and Ortho Organizers. The torque angle, established by reference points and lines, was measured by an operator using an optical microscope coupled to a computer. The values were compared to those established by the MBT prescription. RESULTS: The results showed that for the maxillary canine brackets, only the Morelli torque (-3.33º) presented statistically significant difference from the proposed values (-7º). For the mandibular canines, American Orthodontics (-6.34º) and Ortho Organizers (-6.25º) presented statistically significant differences from the standards (-6º). Comparing the brands, Morelli presented statistically significant differences in comparison with all the other brands for maxillary canine brackets. For the mandibular canine brackets, there was no statistically significant difference between the brands. CONCLUSIONS: There are significant variations in torque values of some of the brackets assessed, which would clinically compromise the buccolingual positioning of the tooth at the end of orthodontic treatment.

Different coordination modes for disulfoxides towards diorganotin(IV) dichlorides. X-ray crystal structures of 1,2-cis-bis-(phenylsulfinyl)ethene (rac-,cis-cbpse) and adducts [{Ph2SnCl2(meso-bpse)}n] and [{n-Bu2SnCl2(pdtd)}2]

The reactions of meso-1,2-bis(phenylsulfinyl)ethane (meso-bpse) with Ph2SnCl2, 2-phenyl-1,3-dithiane trans-1-trans-3-dioxide (pdtd) with n-Bu2SnCl2 and 1,2-cis-bis-(phenylsulfinyl)ethene (rac-,cis-cbpse) with Ph2SnCl2, in 1:1 molar ratio, yielded [{Ph2SnCl2(meso-bpse)}n], [{n-Bu2SnCl2(pdtd)}2] and [{Ph2SnCl2(rac,cis-cbpse)}x] (x = 2 or n), respectively. All adducts were studied by IR, Mössbauer and 119Sn NMR spectroscopic methods, elemental analysis and single crystal X-ray diffractometry. The X-ray crystal structure of [{Ph2SnCl2(meso-bpse)}n] revealed the occurrence of infinite chains in which the tin(IV) atoms appear in a distorted octahedral geometry with Cl atoms in cis and Ph groups in trans positions. The X-ray crystal structure of [{n-Bu2SnCl2(pdtd)}2] revealed discrete centrosymmetric dimeric species in which the tin(IV) atoms possess a distorted octahedral geometry with bridging disulfoxides in cis and n-butyl moieties in trans positions. The spectroscopic data indicated that the adduct containing the rac,cis-cbpse ligand can be dimeric or polymeric. The X-ray structural analysis of the free rac-,cis-cbpse sulfoxide revealed that the crystals belong to the C2/c space group.

Nanochromics: old materials, new structures and architectures for high performance devices

Due to the development of nanoscience, the interest in electrochromism has increased and new assemblies of electrochromic materials at nanoscale leading to higher efficiencies and chromatic contrasts, low switching times and the possibility of color tuning have been developed. These advantages are reached due to the extensive surface area found in nanomaterials and the large amount of organic electrochromic molecules that can be easily attached onto inorganic nanoparticles, as TiO2 or SiO2. Moreover, the direct contact between electrolyte and nanomaterials produces high ionic transfer rates, leading to fast charge compensation, which is essential for high performance electrochromic electrodes. Recently, the layer-by-layer technique was presented as an interesting way to produce different architectures by the combination of both electrochromic nanoparticles and polymers. The present paper shows some of the newest insights into nanochromic science.

A descriptive analysis of the seasonal variation of physical oceanographic characteristics in the northern region of the Todos os Santos Bay (Bahia, Brazil)

The results obtained in the August and December 2003, August 2004 and January 2005 oceanographic campaigns in the northern region of the Todos os Santos Bay (lat. 12º44.5'S; long. 038º35.00'W) between the Madre de Deus and Maré islands are analyzed. Instruments of continuous and discrete samplings were used to measure hydrographic properties currents and tides. The water mass of the northern region of the bay is forced by semidiurnal and mesotides of form number 0.08 and the lunar component M2 height was estimated at 91cm. The time series of the surface currents indicated movements in the N/S direction, forced by the tide with maximum magnitudes of 0.73 m.s-1 on the December 2003 campaign. However, in August 2004 the currents were dominated by the wind stress forcing, with a maximum speed of 1.85 m.s-1 and SE direction. Near the bottom, the influence of the tide is not as evident, with a decrease in intensity due to internal and bottom friction, with a maximum velocity of 0.17 m.s-1. The thermal and haline structures were weakly horizontally, as well as vertically stratified, with extreme values varying in the intervals 23ºC (August, 2004) to 28ºC (December, 2003) and 31.0 psu (August, 2003) to 36.0 psu (December, 2003), respectively. Some conclusions may be drawn from these results: i) The signs of the dilution of the fresh water discharges of the Caípe, Mataripe and São Paulo rivers in the region under the influence of the RLAM were observed only during the winter periods, but in the summer the region was flooded by waters of oceanic origin and the salinities above 36.0 indicated TW mass intrusion; ii) The N-S circulation near the RLAM is strongly dominated by the tide, and the importance of the M2 component was unequivocal, however, the E-W component presented some tidal modulation away from abrupt bottom topographical changes, and iii) The residual series, calculated as the difference between the original and modeled, is about ¼ of the original and confirmed its semidiurnal character.

A catalogue of types of Conopoidea, Diopsoidea, Nerioidea and Tephritoidea (Diptera, Schizophora) in the collection of the Museu de Zoologia da Universidade de São Paulo

A catalogue is provided with the type material of four superfamilies of "Acalyptrate" (Conopoidea, Diopsoidea, Nerioidea and Tephritoidea) held in the collection of the Museu de Zoologia da Universidade de São Paulo (MZUSP), São Paulo, Brazil. Concerning the taxa dealt with herein, the Diptera collection of MZUSP held 77 holotypes, 4 "allotypes" and 194 paratypes. In this paper, information about data labels, preservation and missing structures of the type specimens is given.

Two dimensional analysis of inflatable structures by the positional FEM

This paper presents a, simple two dimensional frame formulation to deal with structures undergoing large motions due to dynamic actions including very thin inflatable structures, balloons. The proposed methodology is based on the minimum potential energy theorem written regarding nodal positions. Velocity, acceleration and strain are achieved directly from positions, not. displacements, characterizing the novelty of the proposed technique. A non-dimensional space is created and the deformation function (change of configuration) is written following two independent mappings from which the strain energy function is written. The classical New-mark equations are used to integrate time. Dumping and non-conservative forces are introduced into the mechanical system by a rheonomic energy function. The final formulation has the advantage of being simple and easy to teach, when compared to classical Counterparts. The behavior of a bench-mark problem (spin-up maneuver) is solved to prove the formulation regarding high circumferential speed applications. Other examples are dedicated to inflatable and very thin structures, in order to test the formulation for further analysis of three dimensional balloons.