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Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations.

We report the sum frequency generation (SFG) spectra of aqueous sodium iodide interfaces computed with the methodology outlined by Morita and Hynes (J. Phys. Chem. B 2002, 106, 673), which is based on molecular dynamics simulations. The calculated spectra are in qualitative agreement with experiment. Our simulations show that the addition of sodium iodide to water leads to an increase in SFG intensity in the region of 3400 cm(-1), which is correlated with an increase in ordering of hydrogen-bonded water molecules. Depth-resolved orientational distribution functions suggest that the ion double layer orders water molecules that are approximately one water layer below the Gibbs dividing surface. We attribute the increase in SFG intensity to these ordered subsurface water molecules that are present in the aqueous sodium iodide/air interfaces but are absent in the neat water/air interface.

Air↗

A computer program suitable for fitting linear models when the dependent variable is dichotomous, polichotomous or censored survival and non-linear models when the dependent variable is quantitative.

Given a set of measurements of s explanatory variables corresponding to each experimental unit, a computer program, whose methodological background can be found in [2] has been written in FORTRAN IV language in order to perform regression analyses when the dependent variable is: (i) dichotomous; (ii) polichotomous; (iii) censored survival. In the two former the Cox's [6] linear logistic models are used while in the third one it has been resorted to the models suggested by Feigl and Zelen [8]. The statistical estimation procedure is maximum likelihood and among the different algorithms developed to reach this goal, the one published by Van der Voort and Dorpema [3], has been utilized. Furthermore, when the dependent variable is quantitative, the program is suitable to fit any function non-linear in the parameters; the pertinent function and its first and second derivatives must be provided by the user. In the present version, implemented on a Univac 1106 machine, the program fits directly the Gompertz function.

Computers↗

Interactions of polarizable media in water: a molecular dynamics approach.

We investigate the interactions of polarizable solutes in water as a function of the solute permittivity. A generic and computationally efficient simulation methodology for the investigation of systems involving dielectric discontinuities is introduced. We report results for interactions between two polarizable cylindrical solutes of nanometer dimensions, which demonstrate that the interactions between the solutes strongly depend on the solute permittivity epsilon. For low permittivity, epsilon approximately 1-2, the interactions are dominated by surface tension forces whose origin lies in the formation of a vapor cavity between the two hydrophobic solutes. This effect leads to a drying transition, where the intersolute force changes discontinuously at a specific solute-solute separation. We find that a moderate permittivity, epsilon approximately 20, enhances the solvation of the polarizable objects inhibiting this drying transition. In the limit of moderately high permittivity, the interactions are dominated by solvation forces. These forces are much larger than those calculated using macroscopic models of dielectrics, which consider water as a continuum dielectric medium. Our results emphasize the importance of including the solvent explicitly to investigate dielectric discontinuities and interactions between polarizable media in water.

Biopolymers↗

Radiological anatomy of the medial segmental bile duct of the liver assessed by CT cholangiography.

BACKGROUND/AIMS: To analyze drainage areas and points of confluence of the medial segmental bile ducts of the liver, 72 patients with obstructive jaundice underwent computed tomography cholangiography. METHODOLOGY: We divided the medial segmental ducts into the following three subsegmental branches: B4a was defined as the inferior branch, B4b as the superior branch, and B4c as the dorsal branch. RESULTS: In 62 (86%) of the 72 patients, each B4a and B4b branches joined to form a single medial segmental duct, which joined the left hepatic duct in 25 patients (35%), the confluence of the lateral inferior (B3) and superior (B2) branches in 18 patients (25%), B3 in 15 patients (20%), the confluence of the right and left hepatic ducts in 4 patients (6%). In addition, these medial segmental ducts primarily entered the left hepatic duct in the final half of its length or more distant portion from the hepatic hilum in 43 (77%) of the 62 patients. CONCLUSIONS: Thus, in most cases the inferior area of the medial segment should be preserved when right-sided resection of the liver is indicated for hilar bile duct cancer.

Adult↗

Changes in hepatic lobe volume in hepatocellular carcinoma after transcatheter arterial and percutaneous transhepatic portal embolization.

BACKGROUND/AIMS: Determining changes in liver volume after preoperative percutaneous transhepatic portal embolization (PTPE) for hepatocellular carcinoma (HCC) is essential in managing the operation safely. We evaluated the alterations in liver volume by means of ultrasonography (US) and computed tomography (CT). METHODOLOGY: We studied 12 patients scheduled for hepatectomy with HCC. Transcatheter arterial embolization (TAE) and PTPE of the right portal vein were performed preoperatively. Liver volume was evaluated before and after PTPE. RESULTS: The volume of the right lobe measured by CT significantly decreased from 709+/-266 cm3 before PTPE to 589+/-209 cm3 18 days after PTPE (P=0.0021). The volume of the left lobe significantly increased from 382+/-97 cm3 to 477+/-84 cm3 (P=0.0008). US volume measurement of the left lateral segment revealed a temporary volume increase 2 days after PTPE and a significant linear correlation between the hypertrophy ratios from 2 to 18 days after PTPE (r=0.946, P<0.0001). CONCLUSIONS: Preoperative PTPE allowed a compensatory volume increase in the remnant liver. A sonographic estimation is useful in confirming the dynamic alteration of liver hypertrophy. Care must be taken for appropriate timing of a CT scan for volume measurements, considering the drawbacks associated with irradiation.

Adult↗

The APACHE II score is unreliable to diagnose necrotizing pancreatitis on admission to hospital.

INTRODUCTION: The APACHE II score is highly recommended worldwide for the assessment of severe pancreatitis (interstitial and necrotizing), and a score of at least eight points on admission to the hospital is said to indicate severe pancreatitis. AIM: To evaluate this assumption and to check whether an APACHE II score of at least eight points really indicates necrotizing pancreatitis as shown by contrast-enhanced computed tomography (CT). METHODOLOGY: This study included 326 patients with a first attack of acute pancreatitis and is part of a prospective study on the natural course of acute pancreatitis. All patients underwent contrast-enhanced CT within 72 hours of admission. The following parameters for the severity of the disease were used: respiratory and renal failure according to the Atlanta classification; indication for dialysis, ventilation, and surgery; time spent in intensive care unit and total hospital stay; Ranson score adjusted for cause; Imrie score; and Balthazar score (CT). RESULTS: Of the 326 patients, 262 (80%) had interstitial pancreatitis and 64 (20%) had necrotizing pancreatitis. In 74 (28%) of the 262 patients with interstitial pancreatitis, the APACHE II score was at least eight points, indicating severe pancreatitis (overestimation of the disease), whereas the score was less than eight in 41 (64%) of 64 patients with necrotizing pancreatitis (underestimation). Sensitivity was 36%; specificity was 72%; the positive predictive value was 24%; and the negative predictive value was 82%. CONCLUSION: The evaluation of sensitivity, specificity, and positive and negative predictive value for all APACHE II score points showed that there was not a "golden" cutoff to detect necrotizing pancreatitis. We conclude that the APACHE II score on admission to the hospital is unreliable to diagnose necrotizing pancreatitis.

APACHE↗

Quantitation of renal uptake of technetium-99m DMSA using SPECT.

Quantitative single photon emission computed tomography (SPECT) methodology based on calibration with kidney phantoms has been applied for the assessment of renal uptake of [99mTc]DMSA in 25 normals; 16 patients with a single normal kidney; 30 patients with unilateral nephropathy; and 17 patients with bilateral nephropathy. An excellent correlation (r = 0.99, s.e.e. = 152) was found between SPECT measured concentration and actual concentration in kidney phantoms. Kidney uptake at 6 hr after injection in normals was 20.0% +/- 4.6% for the left and 20.8% +/- 4.4% for the right. Patients with unilateral nephropathy had a statistically significant (p less than 0.001) low uptake in the diseased kidney (7.0% +/- 4.7%), but the contralateral kidney uptake did not differ from the normal group (20.0% +/- 7.0%). The method was especially useful in patients with bilateral nephropathy. Significantly (p less than 0.001) decreased uptake was found in both kidneys (5.1% +/- 3.4% for the left and 6.7% +/- 4.2% for the right). The total kidney uptake (right and left) in this group showed to be inversely correlated (r = 0.83) with serum creatinine. The uptake of [99mTc]DMSA in single normal kidney was higher (p less than 0.001) than in a normal kidney (34.7% +/- 11.9%), however, it was lower than the total absolute uptake (RT + LT = 41.5% +/- 8.8%) in the normal group. The results indicate that SPECT is a reliable and reproducible technique to quantitate absolute kidney uptake of [99mTc]DMSA.

Adolescent↗

Bayesian estimation of cost-effectiveness ratios from clinical trials.

Estimation of the incremental cost-effectiveness ratio (ICER) is difficult for several reasons: treatments that decrease both cost and effectiveness and treatments that increase both cost and effectiveness can yield identical values of the ICER; the ICER is a discontinuous function of the mean difference in effectiveness; and the standard estimate of the ICER is a ratio. To address these difficulties, we have developed a Bayesian methodology that involves computing posterior probabilities for the four quadrants and separate interval estimates of ICER for the quadrants of interest. We compute these quantities by simulating draws from the posterior distribution of the cost and effectiveness parameters and tabulating the appropriate posterior probabilities and quantiles. We demonstrate the method by re-analysing three previously published clinical trials.

Bayes Theorem↗

On the quantum nature of an excess proton in liquid hydrogen fluoride.

Liquid hydrogen fluoride consists of chains of hydrogen-bonded molecules. The nature of an excess proton in liquid HF, which is of interest not only for its own sake, but also in relation to super-acid chemistry and to its behavior in water, has been studied using computer simulations. The methodology employed is the density-functional-theory-based path-integral Car-Parrinello ab initio molecular dynamics. The excess proton, which formally exists as a H2F+ or a H2F2+ defect in an HF chain, is found to strongly perturb the chain to which it is attached. Moreover, due to large zero-point energy, the charge defect is largely delocalized over several HF molecules.

Journal Article↗

Towards a curriculum for the consultant biostatistician: identification of central disciplines.

The variation in the background of biostatistical consultants is huge. This varying background in formal education complicates communication. It may obscure clients' expectations as well as any discussion on qualifications and registration. To tackle these disadvantages as well as to facilitate the training of a new colleague, we need to find common ground. The aim of this paper is to identify the central disciplines which constitute the foundation of biostatistical consultancy. Any task-aimed curriculum should be based on these disciplines. Curriculum design theory was used to guarantee a logical and rational process. The result is the identification of a sextet of disciplines: applied statistics; methodology; epidemiology; communication; computational science, and personal effectiveness.

Biometry↗

Contingency table estimation of genetic parameters and disease risks.

Many genetic variables, categorical in nature, allow for analysis by use of contingency table techniques and thereby lead to maximum likelihood estimators. This paper describes these techniques for the classical direct effect model under Mendelian segregation to illustrate how one obtains maximum likelihood estimators for penetrance probabilities and recurrence risks when the data appear in the form of a semi-symmetric intraclass contingency table. The method presented for the 2(3) table is based exclusively on the generalized cross-product ratio and the Pearson chi-squared statistic, and thereby avoids complex statistical methodology and unwieldy computations.

Dermatoglyphics↗

Personal privacy versus public accountability: a technological solution to an ethical dilemma.

The tension between personal privacy and public accountability produces one of the major ethical dilemmas facing behavioral health program evaluators and service system researchers. This article discusses the source of this tension and introduces a research methodology that allows program evaluators to fully and equally respect both ethical principles. This methodology uses contemporary computer and statistical technology in conjunction with aggregated, de-identified information derived from existing databases to provide valid and reliable measures of the performance of treatment programs while it protects the personal privacy of individuals.

Codes of Ethics↗

Understanding clay minerals with fuzzy mathematics.

A long-existing geochemical problem is the lack of a means of chemically defining non-stoichiometric complex minerals such as clays, which have no distinct composition and no clear compositional boundaries. We propose here a novel approach for describing the chemical nature of clay minerals using fuzzy logic. This non-conventional mathematical approach allows us to quantify compositional vagueness in such systems. We show that a clay mineral can be described in terms of how compositionally representative it is, of its own type ("belonging-ness") and to what extent it resembles other types (compositional overlap). Many clay minerals are seen to be far from the ideal, and most minerals are also to a lesser (and sometimes greater) extent, close to types other than their own. This has provided a means of grading such minerals, evaluating how "good" a sample is, and defining the extent of transition to other phases. We have derived here the fundamental methodology for such computations, which could be a framework for the analysis of other complex chemical systems, especially in the fields of geology and metallurgy.

Journal Article↗

Intracranial pressure processing with artificial neural networks: classification of signal properties.

Intracranial pressure (ICP) is commonly used by neurosurgeons as a source of valuable information about the current condition of the neurosurgical patient. Nevertheless, despite years of effort, extracting clinically valuable information from the ICP signal is still problematical. Approaches, using current values of ICP, may fail to disclose imminent risk, because unpredictable factors can rapidly change the properties of the signal. An alternative approach is to determine some global characteristics of the signal within a longer time interval and such statistical analyses have been proposed by several authors. A further, rarely considered, problem is assessment of the results obtained from the point of view of their practical utility and/or such classification of the obtained properties of the signal that they correspond to certain clinical states of the patient. While this might be a typical task for discriminant analysis, we approached the analysis using an alternative methodology, that of computational intelligence, implemented in artificial neural networks (ANN). We tested two variants of the ANN algorithms for classification and discrimination of global properties of the ICP signal. In a "dynamic pattern classification" the network was presented with several sections of ICP records together with information from the expert-neurosurgeon, classifying 4 risk groups. In this mode no data pre-processing was carried out, in contrast to our second approach, in which the signal had been pre-processed using published statistical analyses and only these intermediate coefficients were fed into the ANN classifier. The results obtained with both classification methods at their current stage of training were similar and approximated to a 70% rate of judgements consistent with the expert scoring. Nevertheless, the method based on the assessment of global parameters from the ICP record looks more promising, because it leaves the possibility for modification of the set of parameters analysed. The new parameters may include information extracted not only from the ICP signal, but also from other diagnostic modalities, like colour coded Doppler ultrasonography. The ultimate goal of this work is to build up a pseudo-intelligent computer expert system, which would be able to reason from a reduced set of input information, available from a standard monitoring modality, because it had been taught salient links between these data and higher-order data, upon which expert scoring was based.

Cerebral Hemorrhage↗

Knowledge-based design of artificial worlds.

We review the concepts of knowledge representation and modelling and simulation methodology which facilitate computer exploration of alternative artificial worlds, such as self-sufficient human habitats. An object-oriented computer environment which supports such simulation studies is briefly described. A simplified example of an artificial world model is given to demonstrate the power of the approach.

Artificial Intelligence↗

Identifying hydrologically sensitive areas: bridging the gap between science and application.

Researchers have noted that current water quality protection strategies, like nutrient management plans, lack a sound hydrological underpinning for pollutant transport processes. This is especially true for areas like the northeastern U.S. where copious research has shown that variable source area hydrology largely governs runoff generation. The goal of this study was to develop a scientifically justified method to identify the locations that generate overland flow. Furthermore, this methodology must be computationally simple enough that it can be utilized or incorporated into nutrient management plans and other established water quality tools. We specifically tested the reliability of the 'distance from a stream,'D(s), and the 'topographic index,'lambda, to predict areas with a high propensity for generating overland flow, i.e. hydrologically sensitive areas (HSA). HSAs were defined by their probability of generating runoff, P(sat), based on 30 year simulations using a physically based hydrological model. Using GIS, each location's P(sat) was correlated with D(s) and lambda. We used three Delaware Co., NY watersheds in the New York City watershed system with areas varying in size from 1.6 to 37 km2 and with forested and agricultural land uses. The topographic index gave stronger, more regionally consistent correlations with P(sat) than did D(s). Equations correlating lambda and P(sat) for each month are presented and can be used to estimate hydrological sensitivity in the region surrounding our study watersheds, i.e. in Delaware Co. This work is currently being incorporated into an Internet Mapping System to facilitate user-friendly, on-line identification of HSAs.

Conservation of Natural Resources↗

Scaled quantum chemical calculations and FTIR, FT-Raman spectral analysis of 3,4-diamino benzophenone.

The vibrational spectra of 3,4-diamino benzophenone (DABP) have been computed using B3LYP methodology and 6-31G* and 6-31G** basis sets. The solid phase FTIR and FT-Raman spectra were recorded in the region 4000-400 cm-1 and 3500-100 cm-1, respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.

Benzophenones↗